Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-116316.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= 116318. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=148,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=148,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2614 189. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75069674 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08475 -24.81445 -24.80600 -19.23043 -14.50627 Alpha occ. eigenvalues -- -14.44226 -14.41086 -14.40893 -14.40436 -10.33924 Alpha occ. eigenvalues -- -10.33557 -10.32480 -10.31541 -10.31246 -10.29465 Alpha occ. eigenvalues -- -10.29228 -10.28945 -10.28847 -10.28842 -10.27981 Alpha occ. eigenvalues -- -10.27420 -10.26759 -10.26667 -10.26585 -10.26124 Alpha occ. eigenvalues -- -10.25887 -10.25756 -10.25597 -10.25461 -10.25064 Alpha occ. eigenvalues -- -10.22709 -8.05323 -5.99016 -5.98657 -5.98397 Alpha occ. eigenvalues -- -1.27071 -1.26757 -1.13202 -1.07086 -1.00976 Alpha occ. eigenvalues -- -0.94903 -0.94308 -0.90825 -0.90685 -0.88408 Alpha occ. eigenvalues -- -0.85347 -0.83540 -0.82566 -0.79789 -0.79133 Alpha occ. eigenvalues -- -0.78959 -0.77083 -0.75371 -0.69656 -0.68069 Alpha occ. eigenvalues -- -0.66239 -0.66158 -0.65925 -0.64802 -0.62900 Alpha occ. eigenvalues -- -0.62211 -0.60970 -0.58719 -0.57990 -0.56722 Alpha occ. eigenvalues -- -0.56142 -0.55696 -0.53961 -0.53656 -0.51703 Alpha occ. eigenvalues -- -0.51378 -0.50398 -0.49679 -0.49315 -0.48700 Alpha occ. eigenvalues -- -0.48302 -0.47512 -0.46632 -0.46388 -0.45798 Alpha occ. eigenvalues -- -0.45384 -0.45111 -0.44854 -0.44650 -0.44051 Alpha occ. eigenvalues -- -0.42994 -0.42032 -0.41830 -0.40707 -0.40410 Alpha occ. eigenvalues -- -0.39259 -0.39052 -0.38642 -0.38215 -0.37867 Alpha occ. eigenvalues -- -0.37587 -0.37433 -0.37257 -0.36855 -0.36078 Alpha occ. eigenvalues -- -0.35104 -0.34102 -0.31991 -0.31241 -0.30959 Alpha occ. eigenvalues -- -0.30584 -0.29710 -0.28976 -0.28586 -0.28406 Alpha occ. eigenvalues -- -0.27582 -0.26134 -0.24095 Alpha virt. eigenvalues -- -0.06315 -0.02795 -0.01304 -0.01131 -0.00232 Alpha virt. eigenvalues -- 0.00152 0.01752 0.03540 0.04040 0.04770 Alpha virt. eigenvalues -- 0.08708 0.09263 0.10533 0.11157 0.11256 Alpha virt. eigenvalues -- 0.12935 0.13343 0.13570 0.14367 0.15121 Alpha virt. eigenvalues -- 0.15359 0.15627 0.16010 0.16235 0.17295 Alpha virt. eigenvalues -- 0.17696 0.17999 0.18106 0.18765 0.18984 Alpha virt. eigenvalues -- 0.19438 0.20368 0.20727 0.21307 0.21886 Alpha virt. eigenvalues -- 0.22269 0.22652 0.23146 0.24178 0.24953 Alpha virt. eigenvalues -- 0.25679 0.25973 0.26592 0.27494 0.27981 Alpha virt. eigenvalues -- 0.29453 0.30578 0.30758 0.31291 0.32785 Alpha virt. eigenvalues -- 0.33541 0.33974 0.35070 0.35970 0.37341 Alpha virt. eigenvalues -- 0.38252 0.38813 0.39533 0.40793 0.41014 Alpha virt. eigenvalues -- 0.44065 0.44396 0.45475 0.45937 0.48892 Alpha virt. eigenvalues -- 0.49404 0.50707 0.50974 0.51629 0.52556 Alpha virt. eigenvalues -- 0.52645 0.53266 0.53535 0.54085 0.54725 Alpha virt. eigenvalues -- 0.54944 0.55214 0.55612 0.55749 0.56905 Alpha virt. eigenvalues -- 0.57646 0.58121 0.58176 0.59072 0.59173 Alpha virt. eigenvalues -- 0.59505 0.59834 0.60032 0.60462 0.60924 Alpha virt. eigenvalues -- 0.61499 0.61952 0.62725 0.62888 0.63676 Alpha virt. eigenvalues -- 0.64381 0.65547 0.65928 0.66246 0.66414 Alpha virt. eigenvalues -- 0.66589 0.67020 0.67320 0.67491 0.68592 Alpha virt. eigenvalues -- 0.69389 0.70831 0.71816 0.71964 0.73393 Alpha virt. eigenvalues -- 0.73508 0.74546 0.75356 0.75692 0.76548 Alpha virt. eigenvalues -- 0.77581 0.78211 0.78988 0.79304 0.79738 Alpha virt. eigenvalues -- 0.80018 0.80654 0.80775 0.81502 0.81834 Alpha virt. eigenvalues -- 0.82499 0.83021 0.83460 0.83791 0.84536 Alpha virt. eigenvalues -- 0.84808 0.85072 0.85325 0.86525 0.87036 Alpha virt. eigenvalues -- 0.87813 0.87867 0.88739 0.88939 0.89293 Alpha virt. eigenvalues -- 0.89871 0.90477 0.91053 0.91449 0.92228 Alpha virt. eigenvalues -- 0.93400 0.94247 0.94858 0.95922 0.96363 Alpha virt. eigenvalues -- 0.96402 0.96947 0.98368 0.99139 0.99592 Alpha virt. eigenvalues -- 1.00265 1.00728 1.01166 1.02715 1.03429 Alpha virt. eigenvalues -- 1.04709 1.05797 1.06179 1.08197 1.09894 Alpha virt. eigenvalues -- 1.11262 1.12589 1.13434 1.14430 1.14760 Alpha virt. eigenvalues -- 1.15833 1.16370 1.17512 1.17779 1.18690 Alpha virt. eigenvalues -- 1.19508 1.20071 1.21984 1.22634 1.22924 Alpha virt. eigenvalues -- 1.23613 1.24049 1.25884 1.26491 1.28385 Alpha virt. eigenvalues -- 1.29136 1.29293 1.30701 1.31415 1.31938 Alpha virt. eigenvalues -- 1.33348 1.33659 1.35016 1.35902 1.36705 Alpha virt. eigenvalues -- 1.37345 1.37689 1.37968 1.38440 1.38579 Alpha virt. eigenvalues -- 1.39136 1.39750 1.40135 1.40694 1.42146 Alpha virt. eigenvalues -- 1.43744 1.43807 1.44340 1.45334 1.46050 Alpha virt. eigenvalues -- 1.47272 1.48278 1.49232 1.50157 1.50769 Alpha virt. eigenvalues -- 1.52388 1.52473 1.52558 1.54008 1.54947 Alpha virt. eigenvalues -- 1.57564 1.59481 1.60692 1.63497 1.63916 Alpha virt. eigenvalues -- 1.65504 1.66538 1.68640 1.69508 1.71134 Alpha virt. eigenvalues -- 1.72730 1.74250 1.75651 1.75779 1.76411 Alpha virt. eigenvalues -- 1.77302 1.77785 1.77912 1.79116 1.80491 Alpha virt. eigenvalues -- 1.80983 1.81188 1.81827 1.82205 1.82648 Alpha virt. eigenvalues -- 1.82745 1.83920 1.85609 1.86463 1.87115 Alpha virt. eigenvalues -- 1.88041 1.89316 1.90067 1.90936 1.92045 Alpha virt. eigenvalues -- 1.92429 1.92903 1.93509 1.93830 1.94049 Alpha virt. eigenvalues -- 1.94218 1.94969 1.96036 1.96696 1.97273 Alpha virt. eigenvalues -- 1.97560 1.98558 1.98910 1.99124 2.00874 Alpha virt. eigenvalues -- 2.01677 2.01800 2.03401 2.04641 2.06001 Alpha virt. eigenvalues -- 2.06339 2.07010 2.07072 2.07396 2.09246 Alpha virt. eigenvalues -- 2.09551 2.10679 2.11507 2.12060 2.13051 Alpha virt. eigenvalues -- 2.13295 2.13792 2.15397 2.16083 2.17292 Alpha virt. eigenvalues -- 2.18606 2.19487 2.21262 2.22502 2.23266 Alpha virt. eigenvalues -- 2.23974 2.25102 2.25642 2.26565 2.26928 Alpha virt. eigenvalues -- 2.27876 2.28355 2.28836 2.29485 2.30471 Alpha virt. eigenvalues -- 2.30946 2.31834 2.32063 2.33271 2.34143 Alpha virt. eigenvalues -- 2.35805 2.36213 2.36715 2.38052 2.38905 Alpha virt. eigenvalues -- 2.39816 2.40744 2.40904 2.41800 2.42352 Alpha virt. eigenvalues -- 2.43180 2.44887 2.46259 2.46729 2.47756 Alpha virt. eigenvalues -- 2.48808 2.49946 2.50174 2.51065 2.51257 Alpha virt. eigenvalues -- 2.52060 2.53601 2.54965 2.55258 2.56685 Alpha virt. eigenvalues -- 2.57933 2.58011 2.58776 2.59434 2.59700 Alpha virt. eigenvalues -- 2.59837 2.60384 2.61331 2.62196 2.62503 Alpha virt. eigenvalues -- 2.62757 2.65103 2.65703 2.66942 2.67365 Alpha virt. eigenvalues -- 2.68479 2.69746 2.70052 2.70291 2.70939 Alpha virt. eigenvalues -- 2.73023 2.74072 2.76036 2.77042 2.77307 Alpha virt. eigenvalues -- 2.78428 2.79658 2.80633 2.81402 2.83512 Alpha virt. eigenvalues -- 2.84477 2.84579 2.85616 2.88156 2.90017 Alpha virt. eigenvalues -- 2.90953 2.92584 2.92676 2.95237 2.95850 Alpha virt. eigenvalues -- 2.97965 2.99580 3.02942 3.05863 3.06542 Alpha virt. eigenvalues -- 3.07062 3.08517 3.10413 3.11981 3.14305 Alpha virt. eigenvalues -- 3.15385 3.19633 3.20451 3.21078 3.21530 Alpha virt. eigenvalues -- 3.25609 3.27210 3.28077 3.32255 3.33594 Alpha virt. eigenvalues -- 3.37489 3.37876 3.40593 3.41983 3.47454 Alpha virt. eigenvalues -- 3.48623 3.49397 3.49850 3.51748 3.53855 Alpha virt. eigenvalues -- 3.55994 3.57914 3.58966 3.80171 3.81384 Alpha virt. eigenvalues -- 3.85748 3.98738 4.04718 4.07753 4.09667 Alpha virt. eigenvalues -- 4.10644 4.12146 4.16228 4.16962 4.17591 Alpha virt. eigenvalues -- 4.19737 4.20901 4.24803 4.30613 4.34187 Alpha virt. eigenvalues -- 4.38330 4.38890 4.43659 4.44740 4.45492 Alpha virt. eigenvalues -- 4.46106 4.50560 4.55282 4.61785 4.66085 Alpha virt. eigenvalues -- 4.66444 4.78562 4.88892 4.93177 5.34846 Alpha virt. eigenvalues -- 5.73135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327630 -0.000056 -0.000000 -0.000008 0.000009 -0.083558 2 F -0.000056 9.103517 -0.000001 0.000014 -0.000584 -0.000000 3 F -0.000000 -0.000001 9.081964 0.000000 -0.000000 -0.000000 4 O -0.000008 0.000014 0.000000 8.230847 -0.005510 0.003648 5 N 0.000009 -0.000584 -0.000000 -0.005510 6.770627 0.000010 6 N -0.083558 -0.000000 -0.000000 0.003648 0.000010 6.897654 7 N -0.000002 -0.000003 -0.000000 -0.018142 0.258384 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075588 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001805 0.000740 0.000000 0.224484 -0.037802 -0.003239 11 C -0.064924 -0.006029 -0.000000 -0.064842 0.003869 -0.064647 12 C 0.002410 -0.003546 -0.000000 -0.044391 0.227156 -0.003996 13 C -0.000211 -0.059165 0.000018 -0.056251 -0.009624 0.000041 14 C 0.003250 0.000093 -0.000000 -0.004118 -0.000086 -0.006536 15 C 0.297561 -0.000038 0.000000 -0.003673 0.000329 0.441715 16 C -0.000063 0.272177 0.003390 0.003114 -0.000154 -0.000001 17 C 0.000004 0.003004 0.003276 -0.008396 0.000914 0.000002 18 C -0.089447 -0.000000 -0.000000 0.000324 -0.000005 0.433428 19 C -0.000001 -0.037142 -0.037511 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000024 -0.041406 0.000926 0.000000 0.000000 21 C -0.000001 0.000115 0.000000 -0.000229 0.385013 -0.000000 22 C 0.320039 0.000000 0.000000 -0.000011 -0.000000 -0.112793 23 C -0.000000 0.002582 0.288330 -0.000016 0.000014 0.000000 24 C 0.002977 -0.000000 -0.000000 0.000018 -0.000000 -0.067844 25 C 0.000000 -0.000000 0.000000 0.000279 -0.111096 -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 -0.008878 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 -0.001000 0.013227 0.000000 0.003182 -0.000015 0.003777 33 H -0.001713 0.000157 0.000000 -0.000465 -0.037336 0.002210 34 H 0.001442 0.012530 0.000000 0.003483 -0.033206 0.000170 35 H 0.000237 -0.000002 -0.000000 0.007929 -0.000002 0.007551 36 H -0.000179 0.000006 0.000000 -0.000397 -0.000001 0.000256 37 H 0.001090 -0.000000 0.000000 0.000211 0.000001 -0.000330 38 H 0.000013 0.000002 0.000000 0.288306 -0.008795 0.000037 39 H 0.000000 -0.000020 -0.000021 0.020941 0.000047 -0.000000 40 H 0.000000 -0.000471 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000916 0.000004 -0.000001 0.000000 42 H -0.000001 0.000476 0.000000 0.000001 -0.040812 -0.000000 43 H -0.028469 0.000000 -0.000000 -0.000000 0.000000 0.003890 44 H 0.000000 -0.000000 0.000000 0.000005 0.004992 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000128 -0.000000 -0.000000 0.000386 -0.000000 0.017852 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001805 -0.064924 0.002410 2 F -0.000003 0.000003 0.000000 0.000740 -0.006029 -0.003546 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018142 -0.000017 -0.000000 0.224484 -0.064842 -0.044391 5 N 0.258384 -0.075588 0.000000 -0.037802 0.003869 0.227156 6 N 0.000003 0.000000 -0.000000 -0.003239 -0.064647 -0.003996 7 N 6.840884 -0.064725 -0.000000 -0.000395 -0.000001 -0.058102 8 N -0.064725 6.758472 0.000000 -0.000180 0.000001 0.005374 9 N -0.000000 0.000000 6.733355 -0.000000 0.000000 0.000000 10 C -0.000395 -0.000180 -0.000000 4.956003 0.348064 0.338558 11 C -0.000001 0.000001 0.000000 0.348064 5.163703 -0.055156 12 C -0.058102 0.005374 0.000000 0.338558 -0.055156 5.069154 13 C -0.001051 -0.000421 -0.000000 0.284208 -0.069577 -0.069419 14 C -0.000001 -0.000000 -0.000000 -0.046859 0.354869 0.005327 15 C -0.000023 -0.000000 0.000000 -0.040394 0.321576 -0.008038 16 C -0.000019 -0.000066 0.000000 -0.051061 -0.000269 -0.004863 17 C 0.000730 -0.000085 -0.000000 -0.041828 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-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 0.458693 -0.000000 0.002252 -0.000010 -0.000001 0.000000 44 H -0.000000 0.494022 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002252 -0.000000 0.527375 -0.000130 -0.004134 0.000014 46 H -0.000010 -0.000000 -0.000130 0.517294 0.000014 -0.004146 47 H -0.000001 0.000000 -0.004134 0.000014 0.512688 -0.000132 48 H 0.000000 0.000000 0.000014 -0.004146 -0.000132 0.514915 Mulliken charges: 1 1 S 0.314274 2 F -0.301563 3 F -0.295561 4 O -0.581502 5 N -0.290710 6 N -0.465887 7 N -0.327099 8 N -0.515123 9 N -0.533760 10 C 0.215713 11 C -0.151501 12 C -0.116805 13 C -0.016577 14 C -0.383398 15 C 0.030173 16 C 0.342740 17 C -0.151481 18 C 0.255022 19 C -0.243740 20 C -0.194928 21 C 0.278770 22 C -0.394651 23 C 0.361912 24 C 0.046202 25 C 0.207368 26 C -0.156898 27 C -0.146425 28 C -0.118509 29 C -0.112844 30 C 0.030350 31 C 0.279349 32 H 0.165580 33 H 0.199376 34 H 0.186667 35 H 0.162487 36 H 0.145813 37 H 0.147524 38 H 0.351231 39 H 0.164410 40 H 0.181444 41 H 0.167854 42 H 0.201014 43 H 0.205729 44 H 0.177119 45 H 0.162738 46 H 0.168812 47 H 0.175389 48 H 0.173900 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.314274 2 F -0.301563 3 F -0.295561 4 O -0.230270 5 N -0.290710 6 N -0.465887 7 N -0.327099 8 N -0.515123 9 N -0.533760 10 C 0.215713 11 C 0.014079 12 C 0.269238 13 C -0.016577 14 C 0.072427 15 C 0.030173 16 C 0.342740 17 C 0.012929 18 C 0.255022 19 C -0.062296 20 C -0.027074 21 C 0.479784 22 C -0.188922 23 C 0.361912 24 C 0.046202 25 C 0.384487 26 C 0.005840 27 C 0.022387 28 C 0.056880 29 C 0.061056 30 C 0.030350 31 C 0.279349 Electronic spatial extent (au): = 17293.8491 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3130 Y= -3.4371 Z= 5.4901 Tot= 8.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0712 YY= -190.4304 ZZ= -165.4316 XY= -5.4758 XZ= 25.9594 YZ= -6.2685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0934 YY= 11.5473 ZZ= 36.5461 XY= -5.4758 XZ= 25.9594 YZ= -6.2685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -614.3586 YYY= 8.3250 ZZZ= -36.4155 XYY= 11.2724 XXY= -148.6902 XXZ= 226.4093 XZZ= -28.3330 YZZ= 13.6353 YYZ= -35.7453 XYZ= 22.7574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25253.5434 YYYY= -2989.2676 ZZZZ= -1922.2643 XXXY= -767.9955 XXXZ= 1656.9560 YYYX= 340.2843 YYYZ= 48.2619 ZZZX= 44.3106 ZZZY= 152.0023 XXYY= -3875.1778 XXZZ= -3344.8747 YYZZ= -808.2868 XXYZ= 99.8236 YYXZ= 59.5615 ZZXY= -53.1888 N-N= 3.099006727249D+03 E-N=-1.039767458949D+04 KE= 1.781246710901D+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 0.001197205 0.000564125 -0.001318492 2 9 -0.000439210 0.000002943 -0.001863384 3 9 -0.002223648 -0.000283202 -0.000615222 4 8 0.001404533 0.001357838 -0.001964547 5 7 -0.001864055 0.001062670 0.000957202 6 7 0.000938771 0.000480660 -0.001904567 7 7 -0.000799565 0.001338116 0.000244685 8 7 -0.000239837 0.001227070 -0.001151763 9 7 0.001358978 0.000476080 -0.000647970 10 6 -0.001359678 -0.000807604 0.002253673 11 6 -0.000483018 0.000024374 0.000445399 12 6 0.000104378 -0.001240079 0.000757477 13 6 0.000348152 0.000160454 -0.000570652 14 6 -0.000172114 -0.000012321 0.000429339 15 6 -0.001757486 -0.000854110 0.002401992 16 6 0.000460030 -0.000367811 0.002234043 17 6 0.000604014 -0.000002897 0.000277400 18 6 0.000265474 -0.000052063 0.000629370 19 6 -0.000737977 -0.000082751 -0.000080695 20 6 -0.001014581 0.000087720 -0.000886363 21 6 0.001433623 -0.004407766 0.002763676 22 6 -0.000135504 -0.000265552 0.000123509 23 6 0.003308865 0.000343984 0.001082360 24 6 -0.000740588 -0.000094324 0.000272389 25 6 0.001292830 0.001336057 -0.003002596 26 6 0.000559337 -0.000444024 0.001281660 27 6 0.000417848 0.000147742 -0.000287654 28 6 0.001275120 -0.000068330 0.000808961 29 6 -0.000269353 0.000669411 -0.002166210 30 6 -0.000175054 -0.000078590 0.000135366 31 6 -0.002380464 -0.000757959 0.000936567 32 1 0.000417539 0.000025353 -0.000476729 33 1 -0.000381963 0.000357737 0.000446095 34 1 0.000322310 0.000343219 -0.000218429 35 1 -0.000067566 -0.000482043 -0.000405679 36 1 0.000111315 -0.000080511 -0.000036535 37 1 -0.000148363 0.000085526 0.000003846 38 1 -0.000752740 -0.000120407 -0.000303530 39 1 -0.000609475 0.000156592 -0.000392276 40 1 0.000068486 -0.000029839 0.000271929 41 1 0.000281082 0.000064066 -0.000263718 42 1 0.000318194 -0.000086558 0.000057890 43 1 0.000028025 -0.000106842 0.000351477 44 1 0.000103350 0.000107787 -0.000331716 45 1 0.000214160 0.000238255 -0.000274224 46 1 0.000756162 0.000338045 -0.000439101 47 1 -0.000384470 -0.000224860 0.000496912 48 1 -0.000453073 -0.000045381 -0.000061166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407766 RMS 0.001000768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003724639 RMS 0.000637929 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=-6.58241629D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07775331 RMS(Int)= 0.00161834 Iteration 2 RMS(Cart)= 0.00309251 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00091 0.00000 -0.00292 -0.00291 3.30449 R2 3.23730 -0.00099 0.00000 -0.00333 -0.00333 3.23397 R3 2.55707 -0.00189 0.00000 -0.00348 -0.00348 2.55359 R4 2.52469 0.00232 0.00000 0.00399 0.00399 2.52868 R5 2.64708 0.00256 0.00000 0.00562 0.00562 2.65270 R6 1.84453 0.00002 0.00000 0.00004 0.00004 1.84457 R7 2.54836 0.00182 0.00000 0.00296 0.00296 2.55132 R8 2.73271 0.00048 0.00000 0.00123 0.00123 2.73394 R9 2.53848 -0.00213 0.00000 -0.00388 -0.00388 2.53460 R10 2.44823 0.00249 0.00000 0.00385 0.00386 2.45208 R11 2.59862 0.00147 0.00000 0.00312 0.00312 2.60174 R12 2.50095 -0.00090 0.00000 -0.00153 -0.00153 2.49942 R13 2.49434 0.00372 0.00000 0.00623 0.00623 2.50057 R14 2.55359 0.00154 0.00000 0.00307 0.00307 2.55666 R15 2.19576 0.00158 0.00000 0.00125 0.00125 2.19700 R16 2.94923 0.00070 0.00000 0.00259 0.00259 2.95182 R17 2.92052 0.00043 0.00000 0.00153 0.00153 2.92205 R18 2.89755 0.00012 0.00000 0.00040 0.00040 2.89795 R19 2.89009 0.00029 0.00000 0.00097 0.00097 2.89107 R20 2.84139 0.00078 0.00000 0.00244 0.00244 2.84383 R21 2.07002 -0.00059 0.00000 -0.00172 -0.00172 2.06830 R22 2.06611 -0.00025 0.00000 -0.00072 -0.00072 2.06539 R23 2.06038 -0.00043 0.00000 -0.00123 -0.00123 2.05915 R24 2.63452 0.00043 0.00000 0.00092 0.00092 2.63545 R25 2.63804 0.00065 0.00000 0.00143 0.00143 2.63947 R26 2.06133 0.00005 0.00000 0.00014 0.00014 2.06147 R27 2.06568 -0.00007 0.00000 -0.00022 -0.00022 2.06546 R28 2.06574 -0.00013 0.00000 -0.00037 -0.00037 2.06538 R29 2.61575 0.00014 0.00000 0.00026 0.00026 2.61601 R30 2.62755 0.00027 0.00000 0.00060 0.00060 2.62815 R31 2.04914 -0.00008 0.00000 -0.00024 -0.00024 2.04890 R32 2.59387 -0.00004 0.00000 -0.00022 -0.00022 2.59365 R33 2.77692 0.00017 0.00000 0.00049 0.00049 2.77740 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00016 0.00000 0.00045 0.00045 2.04754 R36 2.61905 0.00015 0.00000 0.00030 0.00030 2.61935 R37 2.04857 0.00016 0.00000 0.00045 0.00045 2.04902 R38 2.04356 -0.00005 0.00000 -0.00013 -0.00013 2.04343 R39 2.04174 0.00029 0.00000 0.00082 0.00082 2.04255 R40 2.64811 0.00111 0.00000 0.00243 0.00243 2.65055 R41 2.64814 0.00147 0.00000 0.00321 0.00321 2.65135 R42 2.04310 0.00031 0.00000 0.00087 0.00087 2.04397 R43 2.61627 -0.00025 0.00000 -0.00050 -0.00050 2.61577 R44 2.05133 -0.00034 0.00000 -0.00096 -0.00096 2.05037 R45 2.61800 -0.00045 0.00000 -0.00095 -0.00095 2.61705 R46 2.04966 -0.00040 0.00000 -0.00113 -0.00113 2.04853 R47 2.64823 0.00114 0.00000 0.00253 0.00253 2.65076 R48 2.05015 -0.00005 0.00000 -0.00014 -0.00014 2.05001 R49 2.64650 0.00079 0.00000 0.00173 0.00173 2.64823 R50 2.05036 0.00003 0.00000 0.00008 0.00008 2.05044 R51 2.70157 -0.00109 0.00000 -0.00264 -0.00264 2.69893 A1 1.56032 0.00107 0.00000 0.00322 0.00323 1.56355 A2 1.87396 -0.00033 0.00000 -0.00202 -0.00202 1.87194 A3 2.09556 -0.00024 0.00000 -0.00059 -0.00060 2.09497 A4 1.90908 0.00064 0.00000 0.00202 0.00201 1.91110 A5 2.27737 -0.00040 0.00000 -0.00122 -0.00123 2.27615 A6 1.95873 -0.00076 0.00000 -0.00162 -0.00162 1.95712 A7 1.79064 0.00153 0.00000 0.00522 0.00522 1.79586 A8 1.78865 0.00134 0.00000 0.00738 0.00737 1.79602 A9 1.87348 0.00069 0.00000 0.00652 0.00652 1.87999 A10 1.90481 -0.00010 0.00000 -0.00018 -0.00019 1.90462 A11 1.93303 -0.00052 0.00000 -0.00527 -0.00527 1.92777 A12 1.91957 -0.00029 0.00000 -0.00017 -0.00017 1.91940 A13 1.90513 -0.00016 0.00000 -0.00126 -0.00125 1.90388 A14 1.92710 0.00038 0.00000 0.00051 0.00051 1.92761 A15 1.93693 0.00031 0.00000 0.00437 0.00434 1.94127 A16 1.96540 0.00032 0.00000 0.00598 0.00595 1.97135 A17 1.85632 -0.00017 0.00000 -0.00328 -0.00327 1.85306 A18 1.91796 -0.00011 0.00000 0.00254 0.00250 1.92046 A19 1.90852 -0.00034 0.00000 -0.00779 -0.00778 1.90074 A20 1.87610 -0.00004 0.00000 -0.00276 -0.00275 1.87336 A21 1.94500 -0.00054 0.00000 -0.00225 -0.00225 1.94276 A22 1.89565 -0.00035 0.00000 -0.00546 -0.00546 1.89019 A23 1.87947 0.00028 0.00000 0.00230 0.00230 1.88177 A24 1.88982 0.00061 0.00000 0.00386 0.00385 1.89367 A25 1.94423 0.00027 0.00000 0.00346 0.00346 1.94769 A26 1.90900 -0.00029 0.00000 -0.00223 -0.00224 1.90676 A27 2.15069 -0.00048 0.00000 -0.00197 -0.00197 2.14872 A28 2.10299 0.00046 0.00000 0.00178 0.00178 2.10477 A29 2.02946 0.00001 0.00000 0.00019 0.00019 2.02965 A30 1.91592 0.00095 0.00000 0.00680 0.00679 1.92272 A31 1.93131 0.00001 0.00000 -0.00033 -0.00034 1.93097 A32 1.92226 -0.00023 0.00000 -0.00194 -0.00194 1.92032 A33 1.90189 -0.00039 0.00000 -0.00149 -0.00150 1.90039 A34 1.89833 -0.00029 0.00000 -0.00105 -0.00105 1.89729 A35 1.89358 -0.00007 0.00000 -0.00211 -0.00211 1.89147 A36 1.98284 -0.00051 0.00000 -0.00143 -0.00144 1.98140 A37 2.11182 -0.00013 0.00000 -0.00091 -0.00093 2.11089 A38 2.18839 0.00064 0.00000 0.00216 0.00214 2.19053 A39 2.08245 -0.00007 0.00000 -0.00031 -0.00031 2.08213 A40 2.04216 0.00010 0.00000 0.00038 0.00037 2.04254 A41 2.15857 -0.00003 0.00000 -0.00007 -0.00008 2.15850 A42 2.13338 0.00006 0.00000 0.00045 0.00045 2.13383 A43 2.04931 0.00070 0.00000 0.00433 0.00433 2.05364 A44 2.10046 -0.00076 0.00000 -0.00474 -0.00474 2.09571 A45 1.99944 0.00023 0.00000 0.00102 0.00102 2.00045 A46 2.07244 0.00126 0.00000 0.00501 0.00501 2.07745 A47 2.21128 -0.00150 0.00000 -0.00600 -0.00600 2.20528 A48 2.05011 -0.00026 0.00000 -0.00123 -0.00123 2.04888 A49 2.11175 -0.00011 0.00000 -0.00086 -0.00086 2.11089 A50 2.12132 0.00037 0.00000 0.00209 0.00209 2.12341 A51 2.06917 -0.00047 0.00000 -0.00206 -0.00206 2.06711 A52 2.12364 -0.00013 0.00000 -0.00122 -0.00122 2.12241 A53 2.09038 0.00060 0.00000 0.00328 0.00328 2.09366 A54 1.93009 -0.00148 0.00000 -0.00607 -0.00607 1.92402 A55 2.14286 0.00047 0.00000 0.00133 0.00133 2.14419 A56 2.21022 0.00101 0.00000 0.00473 0.00474 2.21496 A57 1.92342 -0.00004 0.00000 -0.00119 -0.00119 1.92223 A58 2.10918 -0.00020 0.00000 -0.00081 -0.00081 2.10837 A59 2.25056 0.00025 0.00000 0.00200 0.00200 2.25256 A60 2.07039 -0.00020 0.00000 -0.00077 -0.00077 2.06962 A61 2.08713 -0.00049 0.00000 -0.00194 -0.00194 2.08518 A62 2.12566 0.00069 0.00000 0.00272 0.00272 2.12838 A63 2.12897 -0.00129 0.00000 -0.00520 -0.00520 2.12378 A64 2.08072 0.00118 0.00000 0.00467 0.00467 2.08539 A65 2.07349 0.00011 0.00000 0.00052 0.00052 2.07402 A66 2.00625 -0.00203 0.00000 -0.00850 -0.00851 1.99775 A67 2.12191 0.00082 0.00000 0.00305 0.00305 2.12496 A68 2.15501 0.00121 0.00000 0.00545 0.00545 2.16046 A69 2.10943 -0.00016 0.00000 -0.00057 -0.00057 2.10885 A70 2.09893 0.00032 0.00000 0.00176 0.00176 2.10069 A71 2.07479 -0.00016 0.00000 -0.00117 -0.00117 2.07361 A72 2.10742 0.00039 0.00000 0.00181 0.00181 2.10923 A73 2.06836 0.00067 0.00000 0.00449 0.00449 2.07286 A74 2.10740 -0.00106 0.00000 -0.00630 -0.00630 2.10110 A75 2.09296 -0.00053 0.00000 -0.00223 -0.00223 2.09073 A76 2.10259 -0.00042 0.00000 -0.00314 -0.00314 2.09945 A77 2.08763 0.00095 0.00000 0.00537 0.00537 2.09299 A78 2.09458 -0.00099 0.00000 -0.00440 -0.00440 2.09018 A79 2.10133 0.00003 0.00000 -0.00072 -0.00072 2.10061 A80 2.08727 0.00097 0.00000 0.00513 0.00513 2.09240 A81 2.08848 0.00119 0.00000 0.00487 0.00487 2.09335 A82 2.09534 -0.00034 0.00000 -0.00143 -0.00143 2.09392 A83 2.09936 -0.00085 0.00000 -0.00344 -0.00344 2.09592 A84 3.14030 0.00005 0.00000 0.00258 0.00258 3.14288 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 -0.01097 -0.01095 3.11997 D3 -0.00505 0.00005 0.00000 0.00240 0.00240 -0.00265 D4 3.13116 0.00003 0.00000 0.00145 0.00144 3.13260 D5 -2.77765 -0.00049 0.00000 -0.02824 -0.02825 -2.80590 D6 -0.69782 -0.00050 0.00000 -0.02481 -0.02481 -0.72264 D7 1.42727 -0.00042 0.00000 -0.02768 -0.02767 1.39960 D8 3.09855 -0.00005 0.00000 -0.00159 -0.00161 3.09694 D9 0.00350 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-0.00410 -3.14111 D28 -0.00813 0.00000 0.00000 -0.00018 -0.00017 -0.00831 D29 3.13947 -0.00000 0.00000 0.00028 0.00028 3.13975 D30 -0.88945 -0.00023 0.00000 -0.05702 -0.05703 -0.94648 D31 1.26897 0.00009 0.00000 -0.04597 -0.04596 1.22302 D32 -2.96362 0.00011 0.00000 -0.04808 -0.04808 -3.01171 D33 -2.95978 -0.00036 0.00000 -0.06052 -0.06053 -3.02031 D34 -0.80135 -0.00003 0.00000 -0.04947 -0.04946 -0.85081 D35 1.24924 -0.00001 0.00000 -0.05158 -0.05159 1.19765 D36 1.20666 -0.00054 0.00000 -0.06025 -0.06026 1.14640 D37 -2.91811 -0.00022 0.00000 -0.04920 -0.04919 -2.96729 D38 -0.86752 -0.00020 0.00000 -0.05131 -0.05131 -0.91883 D39 1.17721 -0.00067 0.00000 -0.05260 -0.05260 1.12460 D40 -0.90664 -0.00030 0.00000 -0.04699 -0.04698 -0.95362 D41 -3.00648 -0.00050 0.00000 -0.04885 -0.04885 -3.05533 D42 -3.05502 -0.00006 0.00000 -0.04491 -0.04491 -3.09994 D43 1.14432 0.00031 0.00000 -0.03929 -0.03929 1.10503 D44 -0.95553 0.00011 0.00000 -0.04115 -0.04115 -0.99668 D45 -0.95147 -0.00021 0.00000 -0.04625 -0.04626 -0.99773 D46 -3.03532 0.00017 0.00000 -0.04064 -0.04064 -3.07595 D47 1.14802 -0.00004 0.00000 -0.04250 -0.04250 1.10553 D48 -3.07255 -0.00008 0.00000 -0.07231 -0.07231 3.13832 D49 0.07871 -0.00007 0.00000 -0.07211 -0.07211 0.00660 D50 1.15157 -0.00051 0.00000 -0.07638 -0.07638 1.07519 D51 -1.98035 -0.00051 0.00000 -0.07618 -0.07618 -2.05653 D52 -0.96060 -0.00029 0.00000 -0.07569 -0.07568 -1.03628 D53 2.19066 -0.00029 0.00000 -0.07549 -0.07549 2.11518 D54 1.12121 0.00029 0.00000 0.01074 0.01075 1.13196 D55 -0.97864 0.00016 0.00000 0.00842 0.00842 -0.97022 D56 -3.07223 0.00039 0.00000 0.01251 0.01251 -3.05972 D57 -1.06412 -0.00026 0.00000 -0.00191 -0.00191 -1.06603 D58 3.11922 -0.00039 0.00000 -0.00424 -0.00424 3.11498 D59 1.02562 -0.00016 0.00000 -0.00015 -0.00015 1.02547 D60 -3.11952 0.00006 0.00000 0.00457 0.00457 -3.11495 D61 1.06382 -0.00007 0.00000 0.00224 0.00224 1.06606 D62 -1.02978 0.00016 0.00000 0.00633 0.00633 -1.02345 D63 1.93447 -0.00013 0.00000 0.00066 0.00065 1.93512 D64 -1.22622 -0.00029 0.00000 -0.01116 -0.01117 -1.23739 D65 -2.17980 0.00042 0.00000 0.01257 0.01258 -2.16722 D66 0.94269 0.00026 0.00000 0.00075 0.00076 0.94345 D67 -0.10438 -0.00007 0.00000 0.00302 0.00302 -0.10136 D68 3.01811 -0.00023 0.00000 -0.00880 -0.00880 3.00931 D69 0.00455 -0.00018 0.00000 -0.00777 -0.00777 -0.00322 D70 -3.13730 -0.00003 0.00000 -0.00123 -0.00124 -3.13854 D71 3.13685 -0.00018 0.00000 -0.00795 -0.00795 3.12890 D72 -0.00500 -0.00003 0.00000 -0.00142 -0.00142 -0.00642 D73 3.13627 0.00004 0.00000 0.00172 0.00172 3.13800 D74 0.00402 -0.00008 0.00000 -0.00351 -0.00352 0.00050 D75 0.00370 0.00004 0.00000 0.00192 0.00192 0.00562 D76 -3.12855 -0.00007 0.00000 -0.00331 -0.00332 -3.13187 D77 -3.13945 0.00016 0.00000 0.00679 0.00679 -3.13266 D78 0.00249 0.00013 0.00000 0.00549 0.00549 0.00798 D79 0.00240 0.00001 0.00000 0.00039 0.00040 0.00279 D80 -3.13885 -0.00002 0.00000 -0.00090 -0.00090 -3.13975 D81 0.00004 -0.00003 0.00000 -0.00141 -0.00140 -0.00136 D82 -3.14146 -0.00003 0.00000 -0.00116 -0.00115 3.14057 D83 3.13202 0.00009 0.00000 0.00402 0.00401 3.13603 D84 -0.00947 0.00010 0.00000 0.00427 0.00426 -0.00521 D85 0.00311 -0.00007 0.00000 -0.00387 -0.00388 -0.00077 D86 -3.13254 -0.00005 0.00000 -0.00281 -0.00281 -3.13534 D87 3.13681 0.00001 0.00000 0.00061 0.00060 3.13740 D88 0.00116 0.00003 0.00000 0.00168 0.00167 0.00283 D89 -3.02455 0.00000 0.00000 -0.00066 -0.00066 -3.02520 D90 0.11840 -0.00001 0.00000 -0.00122 -0.00122 0.11718 D91 0.12524 -0.00007 0.00000 -0.00529 -0.00529 0.11995 D92 -3.01500 -0.00008 0.00000 -0.00585 -0.00585 -3.02085 D93 3.14118 0.00002 0.00000 0.00077 0.00077 -3.14123 D94 0.00172 0.00000 0.00000 0.00021 0.00021 0.00193 D95 -0.00075 0.00005 0.00000 0.00207 0.00207 0.00132 D96 -3.14021 0.00003 0.00000 0.00151 0.00151 -3.13870 D97 3.14085 -0.00001 0.00000 -0.00028 -0.00028 3.14057 D98 -0.00289 0.00001 0.00000 0.00028 0.00028 -0.00261 D99 -0.00083 -0.00001 0.00000 -0.00053 -0.00053 -0.00136 D100 3.13861 0.00000 0.00000 0.00004 0.00004 3.13865 D101 -3.13432 -0.00002 0.00000 -0.00110 -0.00109 -3.13541 D102 0.01746 -0.00006 0.00000 -0.00289 -0.00288 0.01458 D103 0.00592 -0.00001 0.00000 -0.00053 -0.00053 0.00539 D104 -3.12548 -0.00005 0.00000 -0.00232 -0.00232 -3.12780 D105 3.13512 0.00003 0.00000 0.00156 0.00156 3.13668 D106 -0.00462 0.00004 0.00000 0.00170 0.00170 -0.00292 D107 -0.00517 0.00002 0.00000 0.00102 0.00102 -0.00415 D108 3.13828 0.00003 0.00000 0.00116 0.00116 3.13944 D109 -0.00261 -0.00001 0.00000 -0.00034 -0.00034 -0.00296 D110 -3.13966 -0.00002 0.00000 -0.00081 -0.00080 -3.14046 D111 3.12893 0.00003 0.00000 0.00144 0.00144 3.13037 D112 -0.00812 0.00002 0.00000 0.00098 0.00098 -0.00714 D113 0.00112 -0.00001 0.00000 -0.00063 -0.00063 0.00048 D114 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D115 3.14081 -0.00002 0.00000 -0.00076 -0.00076 3.14005 D116 0.00026 -0.00000 0.00000 -0.00012 -0.00012 0.00014 D117 -0.00153 0.00002 0.00000 0.00073 0.00073 -0.00080 D118 -3.14100 0.00000 0.00000 -0.00002 -0.00003 -3.14103 D119 3.13555 0.00002 0.00000 0.00117 0.00117 3.13672 D120 -0.00392 0.00001 0.00000 0.00041 0.00041 -0.00350 D121 0.00227 -0.00000 0.00000 -0.00025 -0.00025 0.00203 D122 -3.14145 0.00001 0.00000 0.00051 0.00051 -3.14093 D123 -3.14035 -0.00002 0.00000 -0.00089 -0.00089 -3.14124 D124 -0.00088 -0.00000 0.00000 -0.00013 -0.00013 -0.00101 Item Value Threshold Converged? Maximum Force 0.003725 0.000002 NO RMS Force 0.000638 0.000001 NO Maximum Displacement 0.441967 0.000006 NO RMS Displacement 0.077983 0.000004 NO Predicted change in Energy=-3.562353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765579 -1.690719 2.600638 2 9 0 -3.566718 -1.249374 1.706706 3 9 0 -6.976371 -1.148560 -1.490979 4 8 0 -0.865166 0.294325 -1.214671 5 7 0 -2.119825 2.053429 0.728358 6 7 0 1.540417 -1.018429 0.255292 7 7 0 -1.740970 2.750397 -0.364107 8 7 0 -3.470399 3.770348 0.651052 9 7 0 8.619448 0.947854 -1.720982 10 6 0 -1.562034 -0.206358 -0.103726 11 6 0 -0.893533 -1.556884 0.307541 12 6 0 -1.459906 0.808907 1.058083 13 6 0 -3.030554 -0.462870 -0.463388 14 6 0 -0.825164 -2.524063 -0.875863 15 6 0 0.475683 -1.375834 0.905165 16 6 0 -3.960972 -0.965673 0.445717 17 6 0 -3.501847 -0.206506 -1.752985 18 6 0 2.650437 -0.964196 1.067971 19 6 0 -5.288069 -1.204848 0.132681 20 6 0 -4.825069 -0.430381 -2.117905 21 6 0 -3.151849 2.673592 1.319357 22 6 0 2.416582 -1.298990 2.378309 23 6 0 -5.698297 -0.926571 -1.162637 24 6 0 3.940231 -0.564217 0.487818 25 6 0 -2.584166 3.769386 -0.371201 26 6 0 5.130407 -0.621935 1.227724 27 6 0 3.989757 -0.111174 -0.839136 28 6 0 6.334485 -0.233929 0.665879 29 6 0 5.188816 0.278246 -1.412298 30 6 0 6.370274 0.220039 -0.660869 31 6 0 7.610607 0.620689 -1.244693 32 1 0 -1.533150 -1.989951 1.082954 33 1 0 -0.403429 1.019168 1.243018 34 1 0 -1.914153 0.422013 1.969851 35 1 0 -0.169956 -2.124151 -1.650978 36 1 0 -1.819429 -2.683724 -1.300817 37 1 0 -0.431575 -3.489515 -0.547943 38 1 0 -1.066130 1.247484 -1.276987 39 1 0 -2.794891 0.176254 -2.480491 40 1 0 -5.974036 -1.595133 0.875060 41 1 0 -5.179839 -0.226711 -3.122073 42 1 0 -3.624535 2.299974 2.217279 43 1 0 3.109278 -1.329951 3.207464 44 1 0 -2.548171 4.532634 -1.136747 45 1 0 5.122691 -0.980450 2.251763 46 1 0 3.069576 -0.068920 -1.410636 47 1 0 7.249959 -0.283137 1.245812 48 1 0 5.217573 0.629232 -2.438603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445525 0.000000 3 F 8.773429 4.675585 0.000000 4 O 4.599600 4.268001 6.285308 0.000000 5 N 5.084254 3.736198 6.226093 2.905852 0.000000 6 N 2.559882 5.314392 8.694946 3.109815 4.801820 7 N 5.898815 4.860019 6.624283 2.742769 1.350101 8 N 7.181062 5.130428 6.409040 4.727673 2.185826 9 N 9.344610 12.848326 15.737771 9.520575 11.070391 10 C 3.864543 2.895566 5.668092 1.403748 2.471869 11 C 2.833525 3.032844 6.356282 2.396854 3.836045 12 C 3.685158 3.015939 6.384417 2.404978 1.446737 13 C 5.030556 2.369677 4.134682 2.413851 2.929411 14 C 3.912925 3.976256 6.333067 2.838962 5.020270 15 C 1.748662 4.123040 7.831109 3.013472 4.304390 16 C 5.244965 1.351302 3.588436 3.732091 3.547491 17 C 6.274380 3.614035 3.609492 2.737280 3.629649 18 C 2.535664 6.256382 9.962813 4.376505 5.654803 19 C 6.555420 2.332936 2.343033 4.860551 4.583555 20 C 7.423506 4.108753 2.353066 4.125756 4.646383 21 C 6.002927 3.963813 6.093751 4.160665 1.341252 22 C 1.711343 6.021078 10.159803 5.120354 5.877078 23 C 7.518501 3.589006 1.338119 4.985224 5.026104 24 C 3.976359 7.636060 11.109875 5.169856 6.605620 25 C 7.061541 5.520059 6.688166 3.967675 2.090251 26 C 4.698821 8.732873 12.419451 6.538480 7.744211 27 C 4.972156 8.054634 11.034358 4.886281 6.668549 28 C 6.072747 10.007411 13.515454 7.459926 8.758498 29 C 6.288522 9.419192 12.248827 6.057228 7.819841 30 C 6.760254 10.320291 13.442288 7.256984 8.796196 31 C 8.184350 11.710699 14.695946 8.482107 10.031300 32 H 2.770751 2.252314 6.079615 3.308051 4.101079 33 H 3.248569 3.920164 7.441596 2.603619 2.068958 34 H 3.470230 2.365111 6.330095 3.355273 2.060370 35 H 4.374852 4.855643 6.877839 2.553960 5.188006 36 H 4.784315 3.762390 5.383953 3.128389 5.162210 37 H 3.818691 4.464392 7.014538 3.866520 5.933242 38 H 5.198478 4.624896 6.381048 0.976105 2.404419 39 H 6.479229 4.490072 4.496559 2.310861 3.778387 40 H 6.957669 2.570285 2.608112 5.834174 5.309281 41 H 8.380975 5.192794 2.595727 4.746163 5.421120 42 H 5.945224 3.586348 6.072757 4.838907 2.131155 43 H 2.447717 6.843075 11.127830 6.163583 6.703488 44 H 7.979919 6.523364 7.211824 4.560903 3.131861 45 H 4.428388 8.710639 12.665847 7.035315 7.998702 46 H 4.901934 7.426418 10.104115 3.956330 6.000796 47 H 6.772299 10.869523 14.513010 8.499570 9.670582 48 H 7.113114 9.893256 12.359240 6.213686 8.117598 6 7 8 9 10 6 N 0.000000 7 N 5.035396 0.000000 8 N 6.942427 2.249838 0.000000 9 N 7.608193 10.603233 12.639518 0.000000 10 C 3.227004 2.973587 4.475013 10.373538 0.000000 11 C 2.493347 4.440938 5.927701 10.044174 1.562035 12 C 3.603550 2.423016 3.602484 10.456380 1.546283 13 C 4.660356 3.463808 4.399497 11.802297 1.533527 14 C 3.023643 5.377781 6.996310 10.097976 2.551652 15 C 1.297587 4.852874 6.489941 8.866628 2.556917 16 C 5.504937 4.403794 4.765787 12.908259 2.575529 17 C 5.487880 3.711192 4.647123 12.176180 2.546160 18 C 1.376783 5.927352 7.749475 6.860269 4.437578 19 C 6.832131 5.335979 5.322143 14.194690 3.864739 20 C 6.818891 4.764958 5.210411 13.520803 3.841159 21 C 6.064703 2.197847 1.323246 12.279466 3.584242 22 C 2.313780 6.419004 7.958527 7.767113 4.814948 23 C 7.376852 5.460603 5.505820 14.450711 4.329974 24 C 2.453464 6.632382 8.586765 5.390754 5.545531 25 C 6.350421 1.322637 1.352927 11.632021 4.113738 26 C 3.740436 7.818080 9.674635 4.830374 6.836244 27 C 2.831987 6.423043 8.540539 4.830448 5.601096 28 C 4.875153 8.670643 10.591044 3.509240 7.933982 29 C 4.215808 7.431835 9.562123 3.508973 6.893561 30 C 5.069583 8.501945 10.543466 2.590818 7.963274 31 C 6.464044 9.631359 11.674883 1.162604 9.280256 32 H 3.328017 4.960652 6.092661 10.934715 2.142485 33 H 2.984283 2.714594 4.162418 9.497510 2.158240 34 H 4.116873 3.301321 3.920776 11.173876 2.195122 35 H 2.789600 5.280657 7.137043 9.311055 2.830159 36 H 4.059956 5.514821 6.941941 11.060517 2.763444 37 H 3.261933 6.378464 7.961008 10.148265 3.500626 38 H 3.778403 1.883483 3.982799 9.700378 1.932904 39 H 5.263713 3.495145 4.814601 11.465572 2.704688 40 H 7.561991 6.191769 5.925096 15.039149 4.727841 41 H 7.562755 5.319339 5.756313 13.919877 4.711618 42 H 6.444992 3.227112 2.153793 12.932643 3.990322 43 H 3.357631 7.275319 8.708642 7.735628 5.835031 44 H 7.033393 2.103548 2.151235 11.743410 4.949510 45 H 4.101222 8.238437 9.948545 5.632794 7.129733 46 H 2.452593 5.673194 7.858868 5.650772 4.814428 47 H 5.841289 9.624499 11.476522 3.491805 8.915064 48 H 4.846993 7.564668 9.741326 3.491311 7.218929 11 12 13 14 15 11 C 0.000000 12 C 2.545792 0.000000 13 C 2.521518 2.529669 0.000000 14 C 1.529887 3.905347 3.046703 0.000000 15 C 1.504888 2.922838 3.873001 2.486502 0.000000 16 C 3.126948 3.127212 1.394619 3.742786 4.479200 17 C 3.587839 3.619764 1.396746 3.647608 4.924818 18 C 3.672772 4.476484 5.905086 4.276853 2.219348 19 C 4.412080 4.423393 2.449940 4.761829 5.817801 20 C 4.754868 4.790308 2.441059 4.682458 6.175015 21 C 4.901091 2.531400 3.609749 6.103120 5.452375 22 C 3.912985 4.605799 6.200453 4.753877 2.437857 23 C 5.064037 5.089935 2.796574 5.136307 6.526536 24 C 4.937932 5.601085 7.036115 5.330067 3.582736 25 C 5.629217 3.474370 4.256730 6.554104 6.120872 26 C 6.165122 6.745985 8.335853 6.596362 4.726401 27 C 5.220294 5.843357 7.039151 5.385801 4.121974 28 C 7.356825 7.873619 9.435657 7.673478 5.973841 29 C 6.581833 7.112657 8.307089 6.656475 5.506382 30 C 7.540436 8.038239 9.427668 7.703937 6.304402 31 C 8.914688 9.360150 10.724683 9.010423 7.714605 32 H 1.094496 2.799926 2.639198 2.150228 2.108117 33 H 2.784127 1.092957 3.465551 4.149940 2.573523 34 H 2.778664 1.089655 2.819578 4.238319 3.174449 35 H 2.163597 4.195928 3.514718 1.090885 2.740565 36 H 2.171143 4.229909 2.664639 1.092996 3.441579 37 H 2.163404 4.702468 3.990290 1.092950 2.720714 38 H 3.225678 2.408311 2.728775 3.800465 3.744432 39 H 3.793685 3.834571 2.129018 3.707610 4.956642 40 H 5.112245 5.117643 3.426011 5.517203 6.453516 41 H 5.648365 5.690704 3.426923 5.411700 7.037334 42 H 5.097139 2.872740 3.895137 6.377722 5.660830 43 H 4.948086 5.483794 7.205867 5.794764 3.498358 44 H 6.473486 4.457325 5.063711 7.268686 6.944285 45 H 6.348798 6.925118 8.609026 6.895053 4.854311 46 H 4.568633 5.232720 6.185795 4.634944 3.714733 47 H 8.295737 8.780066 10.423177 8.644701 6.870287 48 H 7.047414 7.539750 8.551360 6.992861 6.138942 16 17 18 19 20 16 C 0.000000 17 C 2.370953 0.000000 18 C 6.640627 6.810468 0.000000 19 C 1.384335 2.782627 7.997034 0.000000 20 C 2.757781 1.390756 8.143583 2.424728 0.000000 21 C 3.829122 4.225725 6.852971 4.584095 4.924336 22 C 6.672272 7.299925 1.372501 8.025793 8.568076 23 C 2.367832 2.385665 8.641666 1.386929 1.386099 24 C 7.911508 7.780340 1.469739 9.257325 9.145392 25 C 4.998373 4.308037 7.202713 5.684012 5.070569 26 C 9.131422 9.141828 2.508569 10.492071 10.504353 27 C 8.099081 7.547738 2.481629 9.392477 8.912817 28 C 10.323777 10.129417 3.777193 11.675220 11.503204 29 C 9.419033 8.710837 3.760155 10.693533 10.063694 30 C 10.457777 9.941501 4.269484 11.771873 11.308480 31 C 11.801503 11.154786 5.697681 13.099832 12.510527 32 H 2.711002 3.885742 4.307528 3.952065 4.849173 33 H 4.151072 4.480904 3.645610 5.480767 5.740026 34 H 2.904845 4.095768 4.854940 4.171952 5.090163 35 H 4.484418 3.845681 4.085682 5.497421 4.975636 36 H 3.253965 3.028464 5.342998 4.034037 3.844354 37 H 4.451267 4.653691 4.299675 5.410036 5.579056 38 H 4.030618 2.876348 4.919677 5.081916 4.201428 39 H 3.350587 1.084231 6.598773 3.866788 2.149674 40 H 2.152436 3.866086 8.649672 1.083513 3.410955 41 H 3.841982 2.165749 8.911430 3.400278 1.084295 42 H 3.730425 4.696860 7.165960 4.404165 5.262123 43 H 7.599235 8.341172 2.218500 8.943454 9.598054 44 H 5.893351 4.873264 7.880447 6.483609 5.547833 45 H 9.261477 9.540422 2.741107 10.626608 10.879086 46 H 7.326583 6.581773 2.668462 8.574520 7.934501 47 H 11.260150 11.162436 4.653072 12.621044 12.535652 48 H 9.752370 8.786172 4.628744 10.970136 10.103479 21 22 23 24 25 21 C 0.000000 22 C 6.921720 0.000000 23 C 5.060224 8.861617 0.000000 24 C 7.840438 2.536800 9.785527 0.000000 25 C 2.093088 7.632543 5.690009 7.879453 0.000000 26 C 8.914295 3.024416 11.093578 1.402608 9.019695 27 C 7.963451 3.773292 9.727689 1.403035 7.648148 28 C 9.943403 4.406443 12.190615 2.423479 9.830789 29 C 9.097600 4.953953 10.956421 2.424696 8.584357 30 C 10.030556 5.213035 12.133297 2.799937 9.636585 31 C 11.252521 6.617341 13.398794 4.228150 10.705637 32 H 4.942135 4.213758 4.849938 5.687250 6.032342 33 H 3.208856 3.822984 6.132594 4.684530 3.863290 34 H 2.650404 4.678029 5.094203 6.119059 4.139365 35 H 6.382234 4.858624 5.677608 4.888915 6.496154 36 H 6.110768 5.779034 4.260552 6.392590 6.564422 37 H 6.990750 4.633934 5.889388 5.361237 7.573409 38 H 3.622846 5.654644 5.118258 5.608962 3.079752 39 H 4.561026 7.276244 3.373830 7.397366 4.171822 40 H 5.136550 8.529357 2.162225 9.975241 6.467028 41 H 5.678979 9.439788 2.144293 9.814322 5.502145 42 H 1.081335 7.033744 5.112232 8.271657 3.153057 43 H 7.667790 1.080872 9.840420 2.945047 8.439513 44 H 3.138935 8.426875 6.302927 8.409308 1.081621 45 H 9.093372 2.727729 11.347018 2.164015 9.425313 46 H 7.326689 4.036778 8.813210 2.146506 6.912150 47 H 10.814124 5.067153 13.186052 3.407031 10.758610 48 H 9.399410 5.896290 11.099768 3.408793 8.660361 26 27 28 29 30 26 C 0.000000 27 C 2.415340 0.000000 28 C 1.384205 2.788886 0.000000 29 C 2.789884 1.384885 2.427694 0.000000 30 C 2.411011 2.410050 1.402721 1.401384 0.000000 31 C 3.715959 3.716269 2.451355 2.451617 1.428214 32 H 6.804074 6.142210 8.072005 7.520361 8.389821 33 H 5.772070 4.991305 6.877706 6.234811 7.081416 34 H 7.160056 6.559791 8.376792 7.868403 8.694436 35 H 6.215901 4.691949 7.158808 5.877493 7.017846 36 H 7.677546 6.370071 8.738175 7.609283 8.712784 37 H 6.504741 5.571908 7.606036 6.821432 7.748464 38 H 6.940128 5.253538 7.793486 6.331041 7.532287 39 H 8.786257 6.986280 9.665061 8.055496 9.344153 40 H 11.152584 10.218502 12.385327 11.547763 12.571234 41 H 11.197237 9.450220 12.121399 10.520805 11.817878 42 H 9.282552 8.551769 10.392766 9.743529 10.606888 43 H 2.916439 4.316900 4.250045 5.315353 5.291556 44 H 9.545725 8.024838 10.240662 8.833839 9.917842 45 H 1.085011 3.404825 2.130908 3.874794 3.388372 46 H 3.393198 1.084035 3.872825 2.147488 3.397096 47 H 2.146535 3.873692 1.084820 3.410133 2.159273 48 H 3.874916 2.148029 3.410330 1.085044 2.157892 31 32 33 34 35 31 C 0.000000 32 H 9.789876 0.000000 33 H 8.400730 3.218180 0.000000 34 H 10.054542 2.597945 1.779654 0.000000 35 H 8.260531 3.057890 4.279040 4.757686 0.000000 36 H 9.992390 2.499127 4.710367 4.511302 1.776652 37 H 9.058473 2.474264 4.851448 4.882353 1.774640 38 H 8.699407 4.033412 2.615669 3.455793 3.508692 39 H 10.488046 4.356899 4.504898 4.543307 3.587512 40 H 13.926440 4.463246 6.164546 4.663700 6.352013 41 H 12.955237 5.838630 6.589410 6.083851 5.555477 42 H 11.875759 4.905511 3.600718 2.552129 6.816921 43 H 6.624852 5.147940 4.660098 5.462227 5.915116 44 H 10.886493 6.964298 4.754749 5.191352 7.087533 45 H 4.580238 6.832674 5.962721 7.180777 6.674695 46 H 4.596092 5.576149 4.504174 6.042041 3.843996 47 H 2.673870 8.948896 7.763399 9.219676 8.175321 48 H 2.674342 8.051941 6.730680 8.386831 6.101389 36 37 38 39 40 36 H 0.000000 37 H 1.772640 0.000000 38 H 4.002802 4.834596 0.000000 39 H 3.243861 4.770520 2.363169 0.000000 40 H 4.814586 6.027644 6.066244 4.950202 0.000000 41 H 4.543815 6.310154 4.743437 2.502396 4.298884 42 H 6.361812 7.166563 4.456800 5.221832 4.742738 43 H 6.815383 5.595037 6.647368 8.335508 9.381739 44 H 7.254916 8.317544 3.606705 4.565584 7.302975 45 H 7.982167 6.706984 7.464400 9.296252 11.198683 46 H 5.545415 4.970188 4.342217 5.966295 9.452018 47 H 9.721210 8.514950 8.824095 10.723590 13.294090 48 H 7.860638 7.242344 6.420009 8.025368 11.881931 41 42 43 44 45 41 H 0.000000 42 H 6.108337 0.000000 43 H 10.487595 7.713692 0.000000 44 H 5.789521 4.170470 9.233027 0.000000 45 H 11.644242 9.342180 2.255958 10.035846 0.000000 46 H 8.426551 7.973992 4.787340 7.266938 4.296433 47 H 13.175033 11.219217 4.699908 11.174596 2.454272 48 H 10.454949 10.131707 6.337301 8.788524 4.959800 46 47 48 46 H 0.000000 47 H 4.957641 0.000000 48 H 2.481537 4.305569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2715653 0.0628225 0.0596960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.2905151037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.011134 -0.010930 -0.011831 Rot= 0.999999 0.000872 0.000185 -0.000710 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 3.11D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2042 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 726. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75066289 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 0.000100780 -0.000002532 -0.000357330 2 9 -0.000558062 0.001069883 -0.000236323 3 9 -0.000775609 -0.000158378 -0.000204148 4 8 0.000757723 -0.002597759 0.000146000 5 7 -0.000467668 0.000689562 0.000006676 6 7 0.000851214 0.000469927 -0.000507914 7 7 -0.000214139 0.000042499 -0.000450452 8 7 -0.000943291 0.001566826 0.000140942 9 7 0.000163302 0.000015110 -0.000019056 10 6 -0.000170019 -0.001063497 -0.000228914 11 6 -0.000068740 0.000677620 0.000096867 12 6 0.000771032 -0.000705143 -0.000628028 13 6 -0.000168584 0.000249279 -0.000261270 14 6 0.000219371 0.000395945 0.000165688 15 6 -0.000433550 -0.000026208 0.000509062 16 6 0.000256348 -0.000378953 0.000907935 17 6 0.000268251 0.000546071 0.000742343 18 6 -0.000217049 -0.000254168 -0.000515596 19 6 -0.000480541 -0.000026497 -0.000294995 20 6 -0.000565630 0.000012132 -0.000137349 21 6 0.000754079 0.000005901 -0.001349589 22 6 -0.000220264 -0.000001009 0.000272295 23 6 0.001256028 0.000261690 0.000413929 24 6 -0.000367870 0.000069841 -0.000300506 25 6 -0.000599158 -0.001093325 0.001899481 26 6 -0.000120200 -0.000022154 0.000035741 27 6 -0.000151325 -0.000357792 0.000852830 28 6 0.000242523 0.000140123 -0.000317952 29 6 0.000309048 0.000153309 -0.000275312 30 6 -0.000016491 -0.000117765 0.000363435 31 6 -0.000141105 0.000037922 -0.000120356 32 1 0.000539965 -0.000014363 -0.000455342 33 1 0.000031462 -0.000000006 0.000363322 34 1 -0.000474841 -0.000231464 0.000198591 35 1 0.000052995 -0.000103245 -0.000314657 36 1 0.000113785 -0.000044575 -0.000005511 37 1 0.000092250 -0.000020682 -0.000054944 38 1 0.000847743 0.001243437 0.000291446 39 1 -0.000362675 -0.000469937 -0.000365120 40 1 0.000068860 -0.000030010 -0.000012142 41 1 0.000125648 0.000004431 0.000051848 42 1 0.000006653 0.000150714 -0.000114455 43 1 -0.000187168 0.000020981 0.000035831 44 1 -0.000050088 -0.000146472 0.000151920 45 1 0.000054830 0.000049121 -0.000081830 46 1 -0.000034538 0.000046114 -0.000128815 47 1 -0.000066021 -0.000006793 -0.000024221 48 1 -0.000029265 -0.000045711 0.000115941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597759 RMS 0.000510306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179944 RMS 0.000523398 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= 3.39D-05 DEPred=-3.56D-04 R=-9.50D-02 Trust test=-9.50D-02 RLast= 2.86D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00259 0.00377 0.00620 0.00719 Eigenvalues --- 0.01081 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01791 0.01796 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02181 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02285 0.02372 0.02403 Eigenvalues --- 0.02498 0.02543 0.02574 0.03708 0.04587 Eigenvalues --- 0.04835 0.05030 0.05432 0.05616 0.05689 Eigenvalues --- 0.05776 0.06470 0.06927 0.09239 0.12694 Eigenvalues --- 0.14597 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16894 Eigenvalues --- 0.16952 0.17840 0.18360 0.21557 0.22051 Eigenvalues --- 0.22361 0.22704 0.23339 0.23619 0.23791 Eigenvalues --- 0.23945 0.24080 0.24564 0.24662 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26402 0.27570 0.28037 0.29200 Eigenvalues --- 0.29472 0.29839 0.32018 0.33308 0.34165 Eigenvalues --- 0.34431 0.34451 0.34456 0.34719 0.34822 Eigenvalues --- 0.35320 0.35398 0.35409 0.35436 0.35475 Eigenvalues --- 0.35510 0.35601 0.35808 0.35826 0.35865 Eigenvalues --- 0.35940 0.38816 0.40951 0.41655 0.42415 Eigenvalues --- 0.42834 0.43089 0.44603 0.45460 0.45478 Eigenvalues --- 0.46706 0.46742 0.47276 0.47546 0.47685 Eigenvalues --- 0.47791 0.48126 0.48241 0.48970 0.52062 Eigenvalues --- 0.52234 0.53692 0.55380 0.56696 0.58418 Eigenvalues --- 0.60953 0.65037 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.58288651D-04. DidBck=T Rises=T En-DIIS coefs: 0.48807 0.51193 Iteration 1 RMS(Cart)= 0.06630598 RMS(Int)= 0.00103746 Iteration 2 RMS(Cart)= 0.00195265 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30449 -0.00042 0.00149 -0.00342 -0.00193 3.30256 R2 3.23397 -0.00035 0.00171 -0.00371 -0.00200 3.23197 R3 2.55359 -0.00061 0.00178 -0.00385 -0.00207 2.55152 R4 2.52868 0.00082 -0.00204 0.00448 0.00244 2.53112 R5 2.65270 -0.00003 -0.00288 0.00536 0.00248 2.65518 R6 1.84457 0.00102 -0.00002 0.00095 0.00093 1.84550 R7 2.55132 -0.00061 -0.00152 0.00236 0.00084 2.55216 R8 2.73394 0.00169 -0.00063 0.00321 0.00258 2.73651 R9 2.53460 0.00021 0.00198 -0.00353 -0.00155 2.53305 R10 2.45208 0.00069 -0.00197 0.00418 0.00221 2.45429 R11 2.60174 -0.00036 -0.00160 0.00266 0.00107 2.60281 R12 2.49942 0.00046 0.00078 -0.00111 -0.00033 2.49909 R13 2.50057 -0.00016 -0.00319 0.00583 0.00264 2.50322 R14 2.55666 -0.00080 -0.00157 0.00224 0.00067 2.55733 R15 2.19700 0.00015 -0.00064 0.00125 0.00061 2.19762 R16 2.95182 -0.00088 -0.00133 0.00095 -0.00038 2.95144 R17 2.92205 0.00024 -0.00079 0.00187 0.00108 2.92313 R18 2.89795 0.00058 -0.00020 0.00130 0.00110 2.89904 R19 2.89107 0.00003 -0.00050 0.00098 0.00048 2.89155 R20 2.84383 -0.00039 -0.00125 0.00177 0.00052 2.84435 R21 2.06830 -0.00063 0.00088 -0.00251 -0.00163 2.06667 R22 2.06539 0.00009 0.00037 -0.00057 -0.00020 2.06519 R23 2.05915 0.00044 0.00063 -0.00059 0.00004 2.05919 R24 2.63545 0.00056 -0.00047 0.00147 0.00100 2.63645 R25 2.63947 -0.00003 -0.00073 0.00136 0.00063 2.64010 R26 2.06147 0.00021 -0.00007 0.00042 0.00035 2.06183 R27 2.06546 -0.00010 0.00011 -0.00034 -0.00023 2.06524 R28 2.06538 0.00004 0.00019 -0.00030 -0.00011 2.06526 R29 2.61601 0.00020 -0.00013 0.00045 0.00032 2.61633 R30 2.62815 0.00020 -0.00030 0.00075 0.00045 2.62860 R31 2.04890 -0.00016 0.00012 -0.00043 -0.00031 2.04859 R32 2.59365 0.00033 0.00011 0.00008 0.00019 2.59384 R33 2.77740 -0.00020 -0.00025 0.00020 -0.00004 2.77736 R34 2.62092 -0.00037 -0.00003 -0.00032 -0.00035 2.62057 R35 2.04754 -0.00004 -0.00023 0.00038 0.00015 2.04769 R36 2.61935 -0.00029 -0.00015 -0.00003 -0.00018 2.61916 R37 2.04902 -0.00009 -0.00023 0.00032 0.00009 2.04911 R38 2.04343 -0.00016 0.00007 -0.00033 -0.00026 2.04317 R39 2.04255 -0.00009 -0.00042 0.00066 0.00025 2.04280 R40 2.65055 0.00010 -0.00125 0.00243 0.00119 2.65173 R41 2.65135 -0.00055 -0.00164 0.00250 0.00086 2.65221 R42 2.04397 -0.00021 -0.00044 0.00056 0.00012 2.04409 R43 2.61577 0.00025 0.00026 -0.00024 0.00002 2.61579 R44 2.05037 -0.00009 0.00049 -0.00104 -0.00055 2.04982 R45 2.61705 0.00031 0.00049 -0.00061 -0.00013 2.61693 R46 2.04853 0.00010 0.00058 -0.00095 -0.00037 2.04815 R47 2.65076 -0.00029 -0.00130 0.00213 0.00083 2.65159 R48 2.05001 -0.00007 0.00007 -0.00022 -0.00015 2.04986 R49 2.64823 -0.00008 -0.00088 0.00158 0.00069 2.64892 R50 2.05044 -0.00013 -0.00004 -0.00009 -0.00013 2.05030 R51 2.69893 0.00009 0.00135 -0.00243 -0.00108 2.69786 A1 1.56355 -0.00004 -0.00165 0.00295 0.00130 1.56485 A2 1.87194 0.00064 0.00104 -0.00007 0.00097 1.87290 A3 2.09497 0.00192 0.00030 0.00302 0.00333 2.09830 A4 1.91110 -0.00063 -0.00103 0.00072 -0.00031 1.91079 A5 2.27615 -0.00129 0.00063 -0.00358 -0.00295 2.27320 A6 1.95712 -0.00042 0.00083 -0.00224 -0.00141 1.95570 A7 1.79586 -0.00056 -0.00267 0.00390 0.00123 1.79709 A8 1.79602 -0.00161 -0.00377 0.00373 -0.00004 1.79599 A9 1.87999 -0.00218 -0.00334 -0.00116 -0.00449 1.87550 A10 1.90462 0.00138 0.00010 0.00353 0.00364 1.90825 A11 1.92777 0.00096 0.00270 0.00013 0.00284 1.93060 A12 1.91940 0.00026 0.00009 -0.00125 -0.00115 1.91825 A13 1.90388 0.00173 0.00064 0.00361 0.00425 1.90813 A14 1.92761 -0.00215 -0.00026 -0.00480 -0.00505 1.92256 A15 1.94127 0.00012 -0.00222 0.00396 0.00175 1.94302 A16 1.97135 -0.00032 -0.00305 0.00392 0.00088 1.97223 A17 1.85306 0.00025 0.00167 -0.00076 0.00090 1.85396 A18 1.92046 -0.00005 -0.00128 0.00114 -0.00012 1.92034 A19 1.90074 -0.00000 0.00398 -0.00642 -0.00244 1.89829 A20 1.87336 0.00002 0.00141 -0.00262 -0.00122 1.87214 A21 1.94276 0.00198 0.00115 0.00231 0.00345 1.94620 A22 1.89019 0.00007 0.00279 -0.00038 0.00239 1.89258 A23 1.88177 -0.00131 -0.00118 -0.00458 -0.00576 1.87601 A24 1.89367 -0.00028 -0.00197 0.00630 0.00432 1.89798 A25 1.94769 -0.00071 -0.00177 -0.00104 -0.00281 1.94488 A26 1.90676 0.00025 0.00115 -0.00275 -0.00159 1.90517 A27 2.14872 -0.00039 0.00101 -0.00264 -0.00165 2.14707 A28 2.10477 0.00067 -0.00091 0.00294 0.00201 2.10678 A29 2.02965 -0.00028 -0.00010 -0.00021 -0.00032 2.02933 A30 1.92272 0.00034 -0.00348 0.00753 0.00405 1.92677 A31 1.93097 0.00004 0.00017 -0.00020 -0.00002 1.93095 A32 1.92032 -0.00001 0.00099 -0.00193 -0.00094 1.91939 A33 1.90039 -0.00018 0.00077 -0.00188 -0.00111 1.89928 A34 1.89729 -0.00017 0.00054 -0.00150 -0.00096 1.89632 A35 1.89147 -0.00004 0.00108 -0.00222 -0.00114 1.89033 A36 1.98140 0.00027 0.00073 -0.00083 -0.00009 1.98131 A37 2.11089 -0.00039 0.00048 -0.00167 -0.00119 2.10970 A38 2.19053 0.00012 -0.00110 0.00223 0.00114 2.19167 A39 2.08213 0.00018 0.00016 0.00002 0.00017 2.08230 A40 2.04254 -0.00019 -0.00019 -0.00002 -0.00022 2.04232 A41 2.15850 0.00001 0.00004 0.00003 0.00006 2.15856 A42 2.13383 0.00010 -0.00023 0.00064 0.00042 2.13425 A43 2.05364 0.00047 -0.00222 0.00552 0.00330 2.05694 A44 2.09571 -0.00057 0.00243 -0.00617 -0.00374 2.09197 A45 2.00045 0.00012 -0.00052 0.00118 0.00066 2.00111 A46 2.07745 -0.00019 -0.00256 0.00445 0.00189 2.07934 A47 2.20528 0.00006 0.00307 -0.00562 -0.00255 2.20273 A48 2.04888 -0.00001 0.00063 -0.00124 -0.00060 2.04827 A49 2.11089 -0.00004 0.00044 -0.00092 -0.00048 2.11041 A50 2.12341 0.00005 -0.00107 0.00216 0.00109 2.12450 A51 2.06711 0.00002 0.00105 -0.00201 -0.00096 2.06616 A52 2.12241 -0.00012 0.00063 -0.00146 -0.00083 2.12158 A53 2.09366 0.00009 -0.00168 0.00347 0.00179 2.09545 A54 1.92402 0.00137 0.00311 -0.00307 0.00004 1.92407 A55 2.14419 -0.00057 -0.00068 0.00024 -0.00045 2.14375 A56 2.21496 -0.00081 -0.00242 0.00280 0.00037 2.21533 A57 1.92223 0.00007 0.00061 -0.00108 -0.00046 1.92177 A58 2.10837 -0.00020 0.00042 -0.00127 -0.00085 2.10752 A59 2.25256 0.00012 -0.00102 0.00235 0.00132 2.25388 A60 2.06962 -0.00008 0.00040 -0.00085 -0.00045 2.06917 A61 2.08518 -0.00008 0.00100 -0.00196 -0.00096 2.08422 A62 2.12838 0.00016 -0.00139 0.00281 0.00142 2.12980 A63 2.12378 0.00028 0.00266 -0.00445 -0.00179 2.12199 A64 2.08539 -0.00012 -0.00239 0.00426 0.00187 2.08726 A65 2.07402 -0.00016 -0.00027 0.00019 -0.00008 2.07394 A66 1.99775 0.00143 0.00435 -0.00530 -0.00094 1.99680 A67 2.12496 -0.00068 -0.00156 0.00159 0.00003 2.12498 A68 2.16046 -0.00075 -0.00279 0.00371 0.00092 2.16138 A69 2.10885 0.00008 0.00029 -0.00038 -0.00008 2.10877 A70 2.10069 0.00002 -0.00090 0.00177 0.00087 2.10155 A71 2.07361 -0.00010 0.00060 -0.00138 -0.00078 2.07284 A72 2.10923 0.00014 -0.00093 0.00199 0.00106 2.11029 A73 2.07286 0.00003 -0.00230 0.00446 0.00217 2.07502 A74 2.10110 -0.00017 0.00323 -0.00645 -0.00323 2.09787 A75 2.09073 0.00000 0.00114 -0.00211 -0.00097 2.08976 A76 2.09945 -0.00002 0.00161 -0.00307 -0.00147 2.09799 A77 2.09299 0.00002 -0.00275 0.00519 0.00244 2.09543 A78 2.09018 0.00002 0.00225 -0.00420 -0.00194 2.08823 A79 2.10061 -0.00004 0.00037 -0.00078 -0.00041 2.10020 A80 2.09240 0.00002 -0.00262 0.00497 0.00235 2.09475 A81 2.09335 -0.00008 -0.00249 0.00451 0.00202 2.09537 A82 2.09392 0.00013 0.00073 -0.00113 -0.00040 2.09352 A83 2.09592 -0.00004 0.00176 -0.00338 -0.00162 2.09430 A84 3.14288 -0.00013 -0.00132 -0.00110 -0.00242 3.14046 A85 3.14079 0.00003 0.00019 0.00055 0.00073 3.14152 D1 0.00584 0.00005 0.00025 0.00084 0.00109 0.00692 D2 3.11997 0.00004 0.00561 -0.00914 -0.00354 3.11644 D3 -0.00265 -0.00009 -0.00123 0.00004 -0.00119 -0.00384 D4 3.13260 -0.00005 -0.00074 0.00011 -0.00062 3.13198 D5 -2.80590 0.00114 0.01446 -0.00700 0.00746 -2.79844 D6 -0.72264 0.00097 0.01270 -0.00718 0.00552 -0.71712 D7 1.39960 -0.00019 0.01417 -0.01076 0.00341 1.40301 D8 3.09694 0.00008 0.00082 0.00099 0.00183 3.09876 D9 -0.00211 0.00015 0.00288 -0.00251 0.00038 -0.00174 D10 -1.00497 -0.00032 -0.00028 0.00040 0.00011 -1.00486 D11 1.07533 0.00056 -0.00024 0.00927 0.00903 1.08436 D12 3.13658 0.00018 0.00198 0.00331 0.00529 -3.14132 D13 2.08394 -0.00035 -0.00288 0.00491 0.00203 2.08597 D14 -2.11894 0.00053 -0.00284 0.01378 0.01095 -2.10800 D15 -0.05769 0.00015 -0.00061 0.00782 0.00721 -0.05048 D16 -0.00293 -0.00019 -0.00308 0.00193 -0.00114 -0.00407 D17 -3.13882 0.00000 -0.00337 0.00597 0.00260 -3.13622 D18 -3.09615 -0.00023 -0.00073 -0.00228 -0.00300 -3.09915 D19 0.05115 -0.00003 -0.00102 0.00176 0.00074 0.05189 D20 -0.00727 0.00001 0.00081 -0.00145 -0.00064 -0.00791 D21 -3.11994 0.00003 -0.00485 0.00913 0.00429 -3.11565 D22 0.00526 -0.00009 -0.00183 0.00151 -0.00032 0.00494 D23 -3.13318 -0.00001 0.00025 -0.00048 -0.00022 -3.13340 D24 0.00658 -0.00005 -0.00184 0.00234 0.00050 0.00708 D25 -3.14133 -0.00003 -0.00162 0.00248 0.00086 -3.14047 D26 0.00647 0.00015 0.00178 -0.00044 0.00135 0.00782 D27 -3.14111 -0.00006 0.00210 -0.00469 -0.00259 3.13948 D28 -0.00831 -0.00006 0.00009 -0.00124 -0.00116 -0.00946 D29 3.13975 -0.00008 -0.00014 -0.00138 -0.00152 3.13823 D30 -0.94648 0.00013 0.02920 -0.03332 -0.00411 -0.95060 D31 1.22302 -0.00009 0.02353 -0.02575 -0.00223 1.22079 D32 -3.01171 -0.00007 0.02462 -0.02728 -0.00266 -3.01437 D33 -3.02031 -0.00039 0.03099 -0.03619 -0.00519 -3.02550 D34 -0.85081 -0.00061 0.02532 -0.02862 -0.00331 -0.85412 D35 1.19765 -0.00060 0.02641 -0.03015 -0.00374 1.19391 D36 1.14640 0.00100 0.03085 -0.03178 -0.00093 1.14547 D37 -2.96729 0.00078 0.02518 -0.02422 0.00096 -2.96633 D38 -0.91883 0.00079 0.02627 -0.02574 0.00052 -0.91830 D39 1.12460 0.00188 0.02693 0.03569 0.06263 1.18723 D40 -0.95362 0.00078 0.02405 0.03079 0.05483 -0.89879 D41 -3.05533 0.00109 0.02501 0.03072 0.05573 -2.99960 D42 -3.09994 0.00021 0.02299 0.03566 0.05866 -3.04128 D43 1.10503 -0.00089 0.02011 0.03076 0.05086 1.15589 D44 -0.99668 -0.00058 0.02107 0.03069 0.05176 -0.94492 D45 -0.99773 0.00116 0.02368 0.03628 0.05997 -0.93776 D46 -3.07595 0.00006 0.02080 0.03138 0.05217 -3.02378 D47 1.10553 0.00037 0.02176 0.03131 0.05307 1.15860 D48 3.13832 0.00025 0.03702 0.02725 0.06427 -3.08059 D49 0.00660 -0.00010 0.03692 0.01609 0.05301 0.05961 D50 1.07519 0.00129 0.03910 0.02638 0.06548 1.14067 D51 -2.05653 0.00094 0.03900 0.01523 0.05422 -2.00231 D52 -1.03628 0.00120 0.03875 0.02862 0.06736 -0.96892 D53 2.11518 0.00085 0.03864 0.01746 0.05610 2.17128 D54 1.13196 -0.00027 -0.00550 0.00452 -0.00098 1.13098 D55 -0.97022 -0.00029 -0.00431 0.00208 -0.00223 -0.97245 D56 -3.05972 -0.00027 -0.00640 0.00620 -0.00021 -3.05993 D57 -1.06603 0.00010 0.00098 -0.00431 -0.00333 -1.06936 D58 3.11498 0.00007 0.00217 -0.00675 -0.00458 3.11040 D59 1.02547 0.00010 0.00008 -0.00264 -0.00256 1.02291 D60 -3.11495 0.00010 -0.00234 0.00198 -0.00036 -3.11531 D61 1.06606 0.00008 -0.00115 -0.00046 -0.00161 1.06445 D62 -1.02345 0.00010 -0.00324 0.00366 0.00042 -1.02303 D63 1.93512 0.00007 -0.00034 0.00057 0.00024 1.93536 D64 -1.23739 0.00006 0.00572 -0.01072 -0.00500 -1.24239 D65 -2.16722 -0.00006 -0.00644 0.00955 0.00311 -2.16411 D66 0.94345 -0.00006 -0.00039 -0.00174 -0.00213 0.94132 D67 -0.10136 -0.00008 -0.00155 0.00096 -0.00059 -0.10195 D68 3.00931 -0.00008 0.00451 -0.01034 -0.00583 3.00348 D69 -0.00322 0.00045 0.00398 -0.00053 0.00346 0.00024 D70 -3.13854 -0.00016 0.00063 -0.00648 -0.00583 3.13882 D71 3.12890 0.00079 0.00407 0.01020 0.01427 -3.14002 D72 -0.00642 0.00019 0.00073 0.00426 0.00498 -0.00144 D73 3.13800 0.00011 -0.00088 0.00596 0.00509 -3.14010 D74 0.00050 0.00040 0.00180 0.00729 0.00911 0.00962 D75 0.00562 -0.00022 -0.00098 -0.00445 -0.00543 0.00019 D76 -3.13187 0.00007 0.00170 -0.00312 -0.00141 -3.13328 D77 -3.13266 -0.00063 -0.00348 -0.00694 -0.01041 3.14012 D78 0.00798 -0.00051 -0.00281 -0.00544 -0.00825 -0.00027 D79 0.00279 -0.00004 -0.00020 -0.00111 -0.00132 0.00148 D80 -3.13975 0.00008 0.00046 0.00039 0.00084 -3.13891 D81 -0.00136 0.00010 0.00072 0.00157 0.00229 0.00093 D82 3.14057 0.00014 0.00059 0.00237 0.00296 -3.13966 D83 3.13603 -0.00019 -0.00205 0.00024 -0.00180 3.13424 D84 -0.00521 -0.00015 -0.00218 0.00104 -0.00113 -0.00635 D85 -0.00077 0.00012 0.00199 -0.00087 0.00112 0.00035 D86 -3.13534 0.00007 0.00144 -0.00093 0.00050 -3.13484 D87 3.13740 0.00004 -0.00031 0.00132 0.00102 3.13842 D88 0.00283 -0.00000 -0.00085 0.00125 0.00040 0.00322 D89 -3.02520 -0.00008 0.00034 -0.00307 -0.00273 -3.02794 D90 0.11718 -0.00009 0.00062 -0.00384 -0.00321 0.11397 D91 0.11995 0.00000 0.00271 -0.00533 -0.00262 0.11732 D92 -3.02085 -0.00001 0.00300 -0.00610 -0.00311 -3.02396 D93 -3.14123 -0.00001 -0.00039 0.00063 0.00023 -3.14100 D94 0.00193 -0.00009 -0.00011 -0.00207 -0.00218 -0.00025 D95 0.00132 -0.00013 -0.00106 -0.00088 -0.00194 -0.00062 D96 -3.13870 -0.00021 -0.00078 -0.00358 -0.00436 3.14012 D97 3.14057 -0.00002 0.00015 -0.00087 -0.00073 3.13984 D98 -0.00261 0.00006 -0.00014 0.00185 0.00171 -0.00090 D99 -0.00136 -0.00006 0.00027 -0.00166 -0.00139 -0.00275 D100 3.13865 0.00002 -0.00002 0.00106 0.00105 3.13970 D101 -3.13541 -0.00001 0.00056 -0.00132 -0.00076 -3.13617 D102 0.01458 -0.00001 0.00148 -0.00305 -0.00158 0.01300 D103 0.00539 -0.00000 0.00027 -0.00055 -0.00028 0.00511 D104 -3.12780 -0.00000 0.00119 -0.00229 -0.00110 -3.12890 D105 3.13668 0.00001 -0.00080 0.00175 0.00095 3.13762 D106 -0.00292 0.00001 -0.00087 0.00183 0.00096 -0.00196 D107 -0.00415 0.00000 -0.00052 0.00100 0.00048 -0.00367 D108 3.13944 0.00000 -0.00059 0.00109 0.00049 3.13993 D109 -0.00296 0.00000 0.00017 -0.00030 -0.00013 -0.00308 D110 -3.14046 0.00000 0.00041 -0.00068 -0.00027 -3.14074 D111 3.13037 0.00000 -0.00074 0.00142 0.00068 3.13105 D112 -0.00714 0.00001 -0.00050 0.00104 0.00054 -0.00660 D113 0.00048 0.00000 0.00032 -0.00059 -0.00026 0.00022 D114 -3.13943 -0.00001 -0.00000 -0.00013 -0.00013 -3.13956 D115 3.14005 0.00000 0.00039 -0.00066 -0.00027 3.13978 D116 0.00014 -0.00000 0.00006 -0.00020 -0.00014 0.00000 D117 -0.00080 0.00000 -0.00038 0.00073 0.00035 -0.00045 D118 -3.14103 0.00001 0.00001 0.00023 0.00024 -3.14078 D119 3.13672 -0.00000 -0.00060 0.00108 0.00048 3.13721 D120 -0.00350 0.00001 -0.00021 0.00059 0.00038 -0.00313 D121 0.00203 -0.00000 0.00013 -0.00028 -0.00016 0.00187 D122 -3.14093 -0.00001 -0.00026 0.00022 -0.00005 -3.14098 D123 -3.14124 0.00000 0.00045 -0.00075 -0.00029 -3.14153 D124 -0.00101 -0.00001 0.00006 -0.00025 -0.00018 -0.00119 Item Value Threshold Converged? Maximum Force 0.002180 0.000002 NO RMS Force 0.000523 0.000001 NO Maximum Displacement 0.439898 0.000006 NO RMS Displacement 0.066539 0.000004 NO Predicted change in Energy=-3.453991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.777437 -1.673353 2.588496 2 9 0 -3.589444 -1.073853 1.731509 3 9 0 -6.972179 -1.101185 -1.495646 4 8 0 -0.843253 0.298973 -1.232173 5 7 0 -2.173408 2.039523 0.743688 6 7 0 1.558756 -1.012825 0.242031 7 7 0 -1.868755 2.760817 -0.356720 8 7 0 -3.597866 3.698101 0.734636 9 7 0 8.664187 0.897247 -1.705803 10 6 0 -1.546889 -0.194876 -0.120775 11 6 0 -0.878824 -1.543980 0.295081 12 6 0 -1.448290 0.821788 1.040876 13 6 0 -3.017030 -0.445859 -0.480189 14 6 0 -0.811445 -2.518016 -0.883075 15 6 0 0.490588 -1.362474 0.892819 16 6 0 -3.965510 -0.870155 0.450832 17 6 0 -3.475267 -0.253038 -1.785818 18 6 0 2.667670 -0.961978 1.057389 19 6 0 -5.295873 -1.097683 0.142257 20 6 0 -4.800964 -0.469007 -2.147408 21 6 0 -3.206460 2.609457 1.379880 22 6 0 2.429753 -1.290450 2.368701 23 6 0 -5.690233 -0.888906 -1.170736 24 6 0 3.962229 -0.571780 0.481259 25 6 0 -2.753938 3.742741 -0.322320 26 6 0 5.147761 -0.632175 1.229548 27 6 0 4.023134 -0.126576 -0.848352 28 6 0 6.357713 -0.254750 0.673116 29 6 0 5.227532 0.252239 -1.417248 30 6 0 6.403381 0.190774 -0.656653 31 6 0 7.648960 0.580224 -1.235470 32 1 0 -1.517407 -1.974616 1.071484 33 1 0 -0.396824 1.075134 1.197589 34 1 0 -1.859029 0.413038 1.963707 35 1 0 -0.158113 -2.125701 -1.663897 36 1 0 -1.806249 -2.681574 -1.304965 37 1 0 -0.417586 -3.481201 -0.549073 38 1 0 -1.035803 1.254204 -1.296967 39 1 0 -2.757870 0.069039 -2.532013 40 1 0 -5.995622 -1.424737 0.902226 41 1 0 -5.143577 -0.317346 -3.164959 42 1 0 -3.624788 2.210043 2.293367 43 1 0 3.119835 -1.322152 3.200175 44 1 0 -2.780955 4.511677 -1.082614 45 1 0 5.132086 -0.983506 2.255676 46 1 0 3.108285 -0.081012 -1.427730 47 1 0 7.268220 -0.306203 1.260478 48 1 0 5.263519 0.596766 -2.445438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.490376 0.000000 3 F 8.778619 4.675273 0.000000 4 O 4.595021 4.267274 6.292345 0.000000 5 N 5.088836 3.560064 6.156856 2.950060 0.000000 6 N 2.559816 5.359686 8.706560 3.108655 4.847426 7 N 5.944619 4.693203 6.500550 2.806910 1.350546 8 N 7.171653 4.874974 6.276408 4.796905 2.186331 9 N 9.340761 12.878347 15.764957 9.538012 11.169524 10 C 3.863747 2.894061 5.669695 1.405061 2.476361 11 C 2.831906 3.103515 6.366455 2.393794 3.836495 12 C 3.684389 2.941932 6.375353 2.409597 1.448101 13 C 5.032052 2.369312 4.135676 2.417760 2.895980 14 C 3.910218 4.079085 6.351165 2.838716 5.027173 15 C 1.747641 4.175327 7.840021 3.009174 4.323505 16 C 5.264056 1.350205 3.589180 3.734683 3.429814 17 C 6.263978 3.613636 3.609980 2.745676 3.653638 18 C 2.534428 6.294317 9.973167 4.377062 5.704687 19 C 6.572714 2.331993 2.343660 4.864723 4.466942 20 C 7.416050 4.108481 2.353427 4.134118 4.642759 21 C 5.972826 3.719823 6.018152 4.212589 1.340434 22 C 1.710285 6.056704 10.166875 5.119094 5.909186 23 C 7.521831 3.587554 1.339409 4.990797 4.960723 24 C 3.974520 7.670916 11.124284 5.175588 6.673366 25 C 7.090666 5.302439 6.529462 4.042040 2.091492 26 C 4.693668 8.762750 12.431396 6.543649 7.808556 27 C 4.973831 8.093476 11.057385 4.900013 6.754533 28 C 6.067998 10.036785 13.531667 7.469313 8.834517 29 C 6.289454 9.455805 12.274806 6.073785 7.914414 30 C 6.757012 10.351770 13.463977 7.270257 8.884826 31 C 8.180413 11.740556 14.719801 8.496869 10.125489 32 H 2.767381 2.353793 6.091599 3.306135 4.080576 33 H 3.296618 3.885362 7.431365 2.589491 2.071793 34 H 3.419699 2.293272 6.356438 3.355362 2.057361 35 H 4.377524 4.940566 6.892709 2.556335 5.216030 36 H 4.780270 3.871011 5.405629 3.133101 5.159510 37 H 3.813231 4.588797 7.037270 3.864911 5.935700 38 H 5.191845 4.594844 6.389671 0.976596 2.464781 39 H 6.461729 4.491696 4.494874 2.325557 3.867121 40 H 6.984243 2.569149 2.609241 5.837272 5.160965 41 H 8.366565 5.192594 2.597074 4.754819 5.445573 42 H 5.877708 3.331802 6.043665 4.880426 2.130044 43 H 2.446287 6.872630 11.133208 6.162776 6.734509 44 H 8.024575 6.306432 7.017207 4.639389 3.133056 45 H 4.421496 8.737734 12.672786 7.036655 8.049538 46 H 4.909020 7.471686 10.132183 3.974580 6.091635 47 H 6.764835 10.894954 14.526431 8.507381 9.742374 48 H 7.114694 9.930398 12.389409 6.233246 8.219486 6 7 8 9 10 6 N 0.000000 7 N 5.132904 0.000000 8 N 7.001874 2.249308 0.000000 9 N 7.611149 10.781270 12.812435 0.000000 10 C 3.231981 2.982513 4.482578 10.390916 0.000000 11 C 2.495343 4.464984 5.921640 10.051477 1.561836 12 C 3.611964 2.426911 3.603837 10.479129 1.546855 13 C 4.666998 3.408306 4.357244 11.821883 1.534107 14 C 3.024783 5.409346 7.001517 10.105865 2.553225 15 C 1.298754 4.912166 6.507680 8.869437 2.557728 16 C 5.530052 4.269950 4.591805 12.933833 2.575357 17 C 5.480040 3.702232 4.688200 12.194093 2.548410 18 C 1.377347 6.036395 7.815207 6.859312 4.442862 19 C 6.855880 5.184798 5.121883 14.222459 3.865117 20 C 6.815511 4.715525 5.207534 13.541491 3.843357 21 C 6.092858 2.197304 1.324646 12.384078 3.587538 22 C 2.314831 6.505218 7.992997 7.762459 4.817827 23 C 7.386414 5.346662 5.389720 14.475014 4.330288 24 C 2.455287 6.768218 8.686260 5.389777 5.554717 25 C 6.444628 1.322463 1.353279 11.848394 4.123399 26 C 3.741796 7.953624 9.771501 4.829148 6.843460 27 C 2.836817 6.579749 8.672580 4.829370 5.617756 28 C 4.877551 8.822074 10.711787 3.508016 7.944595 29 C 4.220606 7.600985 9.715566 3.508546 6.911840 30 C 5.072147 8.667371 10.689339 2.590572 7.977637 31 C 6.466174 9.803779 11.836113 1.162929 9.295535 32 H 3.328035 4.958582 6.051570 10.937358 2.142388 33 H 3.016116 2.724699 4.164247 9.516473 2.161865 34 H 4.083933 3.300991 3.914819 11.155171 2.193640 35 H 2.796193 5.339762 7.176457 9.325930 2.835138 36 H 4.062164 5.524734 6.933261 11.072429 2.766449 37 H 3.259548 6.411371 7.956411 10.148273 3.501242 38 H 3.773549 1.961570 4.082182 9.715162 1.935063 39 H 5.243949 3.573247 4.954461 11.481809 2.711124 40 H 7.594351 6.011226 5.658692 15.069952 4.727612 41 H 7.550665 5.299600 5.806882 13.937673 4.713621 42 H 6.439254 3.226448 2.155153 12.989831 3.991163 43 H 3.359058 7.362619 8.741243 7.728790 5.837617 44 H 7.148979 2.103460 2.152126 12.018475 4.959808 45 H 4.101745 8.358010 10.022129 5.630833 7.132893 46 H 2.461182 5.830436 7.995623 5.648218 4.836501 47 H 5.842476 9.772730 11.592359 3.492254 8.923363 48 H 4.851654 7.740490 9.912381 3.493121 7.239642 11 12 13 14 15 11 C 0.000000 12 C 2.545066 0.000000 13 C 2.525636 2.526166 0.000000 14 C 1.530143 3.906590 3.052991 0.000000 15 C 1.505166 2.924409 3.876689 2.486839 0.000000 16 C 3.163216 3.089857 1.395149 3.800379 4.504946 17 C 3.569061 3.640616 1.397079 3.611235 4.912632 18 C 3.673889 4.485892 5.911543 4.276786 2.219722 19 C 4.442168 4.392696 2.450599 4.814431 5.840940 20 C 4.743891 4.803304 2.441839 4.659747 6.167802 21 C 4.883208 2.530187 3.581996 6.094919 5.448085 22 C 3.912910 4.611279 6.204592 4.752508 2.437987 23 C 5.072219 5.080530 2.796276 5.151633 6.533382 24 C 4.941217 5.615062 7.046296 5.332654 3.584253 25 C 5.643285 3.477785 4.199823 6.579119 6.169824 26 C 6.166388 6.757033 8.343963 6.597856 4.726096 27 C 5.229308 5.865583 7.057010 5.393824 4.127712 28 C 7.360197 7.888464 9.447351 7.677300 5.974821 29 C 6.591363 7.136762 8.326958 6.665501 5.512019 30 C 7.546236 8.057824 9.443547 7.709898 6.306708 31 C 8.920646 9.380835 10.741818 9.016747 7.716605 32 H 1.093635 2.797425 2.644552 2.148015 2.106818 33 H 2.811868 1.092852 3.463212 4.172745 2.611956 34 H 2.752278 1.089678 2.837481 4.218136 3.133678 35 H 2.166891 4.203337 3.520858 1.091071 2.745929 36 H 2.171263 4.231388 2.672950 1.092876 3.441764 37 H 2.162906 4.701702 3.996893 1.092890 2.718977 38 H 3.223212 2.413015 2.735435 3.801485 3.737918 39 H 3.758339 3.879068 2.131260 3.633238 4.932665 40 H 5.154073 5.073887 3.426556 5.590908 6.486516 41 H 5.627134 5.713302 3.427347 5.368176 7.021515 42 H 5.062229 2.869343 3.887905 6.352891 5.626787 43 H 4.947529 5.488790 7.209305 5.792925 3.498351 44 H 6.495162 4.460996 4.999582 7.303107 7.007923 45 H 6.347369 6.930814 8.612904 6.894348 4.852267 46 H 4.583164 5.260366 6.208900 4.647572 3.725511 47 H 8.296891 8.791936 10.432439 8.646845 6.869293 48 H 7.058443 7.566598 8.574192 7.003430 6.145198 16 17 18 19 20 16 C 0.000000 17 C 2.371450 0.000000 18 C 6.661488 6.806034 0.000000 19 C 1.384504 2.783075 8.017100 0.000000 20 C 2.758578 1.390994 8.142128 2.425434 0.000000 21 C 3.680623 4.276421 6.882191 4.431731 4.945821 22 C 6.689863 7.294212 1.372603 8.042357 8.564653 23 C 2.367383 2.385106 8.650112 1.386744 1.386002 24 C 7.933410 7.781875 1.469715 9.279221 9.149536 25 C 4.831613 4.316062 7.309707 5.486982 5.025941 26 C 9.149576 9.142909 2.507839 10.510394 10.507501 27 C 8.127683 7.557834 2.483350 9.421690 8.925778 28 C 10.343939 10.135771 3.776805 11.696085 11.511618 29 C 9.447832 8.725243 3.761788 10.723637 10.080877 30 C 10.481698 9.952872 4.268760 11.797072 11.322324 31 C 11.825529 11.168959 5.696388 13.125631 12.527296 32 H 2.756493 3.867974 4.305869 3.988643 4.838375 33 H 4.132471 4.487936 3.682472 5.462192 5.741936 34 H 2.893551 4.137006 4.816958 4.172752 5.131691 35 H 4.532631 3.811200 4.092029 5.542164 4.953230 36 H 3.320613 2.985737 5.343564 4.096417 3.817523 37 H 4.517205 4.615191 4.294882 5.473278 5.553557 38 H 4.018817 2.908907 4.916316 5.074538 4.227191 39 H 3.352290 1.084066 6.586599 3.867095 2.147476 40 H 2.152365 3.866607 8.677031 1.083590 3.411875 41 H 3.842835 2.165508 8.902773 3.401440 1.084341 42 H 3.605364 4.767481 7.154327 4.284957 5.318005 43 H 7.613495 8.336576 2.219394 8.956862 9.594975 44 H 5.720030 4.866115 8.014239 6.268177 5.479182 45 H 9.275590 9.536969 2.740383 10.640578 10.877377 46 H 7.361408 6.595527 2.673211 8.609782 7.951397 47 H 11.276979 11.167151 4.651488 12.638563 12.542145 48 H 9.783416 8.804751 4.630110 11.003094 10.125143 21 22 23 24 25 21 C 0.000000 22 C 6.924879 0.000000 23 C 4.991324 8.866963 0.000000 24 C 7.894168 2.535233 9.797942 0.000000 25 C 2.094421 7.710075 5.549216 8.022950 0.000000 26 C 8.962354 3.019695 11.103575 1.403236 9.164335 27 C 8.044746 3.773976 9.748568 1.403489 7.821575 28 C 10.008827 4.401880 12.204710 2.423977 9.999651 29 C 9.193075 4.953874 10.980008 2.425764 8.779882 30 C 10.116647 5.209272 12.152592 2.799207 9.827753 31 C 11.348920 6.612835 13.420008 4.226850 10.911262 32 H 4.895072 4.210812 4.859917 5.687067 6.013308 33 H 3.206468 3.867432 6.122630 4.714530 3.870690 34 H 2.642098 4.632445 5.118390 6.087245 4.136871 35 H 6.401462 4.863800 5.690098 4.898324 6.555665 36 H 6.096227 5.777090 4.279837 6.396652 6.567764 37 H 6.970997 4.628190 5.908237 5.358086 7.595742 38 H 3.703239 5.649997 5.125678 5.610403 3.177222 39 H 4.685922 7.264754 3.371868 7.392576 4.287055 40 H 4.927707 8.553101 2.162764 10.003177 6.221806 41 H 5.742314 9.429935 2.145330 9.812000 5.502298 42 H 1.081197 6.994040 5.086213 8.281612 3.154261 43 H 7.667661 1.081002 9.844281 2.943670 8.518352 44 H 3.140601 8.528056 6.134979 8.588234 1.081684 45 H 9.121828 2.722056 11.352173 2.164865 9.548447 46 H 7.416017 4.041786 8.839269 2.148094 7.085808 47 H 10.873558 5.060401 13.197418 3.406948 10.924415 48 H 9.509182 5.896419 11.127299 3.409459 8.870423 26 27 28 29 30 26 C 0.000000 27 C 2.416213 0.000000 28 C 1.384215 2.789544 0.000000 29 C 2.791788 1.384817 2.429809 0.000000 30 C 2.410723 2.408949 1.403162 1.401750 0.000000 31 C 3.715134 3.714303 2.450959 2.450292 1.427644 32 H 6.800853 6.148058 8.070574 7.526412 8.391321 33 H 5.801581 5.016573 6.904160 6.256829 7.103738 34 H 7.122258 6.542071 8.344244 7.853410 8.670819 35 H 6.225347 4.705788 7.170640 5.892420 7.030918 36 H 7.679977 6.381082 8.743715 7.621939 8.721738 37 H 6.500271 5.573425 7.603184 6.823464 7.747294 38 H 6.941049 5.263140 7.798862 6.344113 7.542038 39 H 8.782940 6.989634 9.668068 8.064918 9.352022 40 H 11.176327 10.253059 12.410732 11.582375 12.600606 41 H 11.194751 9.456831 12.124950 10.532751 11.827173 42 H 9.282647 8.591909 10.409167 9.796185 10.646325 43 H 2.910657 4.316935 4.243728 5.314291 5.286374 44 H 9.729843 8.237955 10.455461 9.076930 10.158921 45 H 1.084720 3.405744 2.130198 3.876409 3.387740 46 H 3.394756 1.083837 3.873309 2.145314 3.395008 47 H 2.145591 3.874276 1.084741 3.412694 2.161093 48 H 3.876754 2.147665 3.412876 1.084974 2.159599 31 32 33 34 35 31 C 0.000000 32 H 9.791401 0.000000 33 H 8.420175 3.251551 0.000000 34 H 10.033172 2.571703 1.778581 0.000000 35 H 8.273813 3.058238 4.300050 4.743186 0.000000 36 H 10.002257 2.496143 4.728859 4.501513 1.776001 37 H 9.057344 2.470953 4.879697 4.853547 1.774131 38 H 8.711093 4.033210 2.581312 3.466591 3.511229 39 H 10.499735 4.324404 4.527328 4.597581 3.511302 40 H 13.955796 4.515022 6.138660 4.649255 6.415049 41 H 12.968330 5.817482 6.595642 6.133917 5.511641 42 H 11.925032 4.842048 3.592840 2.540829 6.817364 43 H 6.618682 5.144030 4.703638 5.415609 5.920290 44 H 11.147323 6.950445 4.763742 5.189303 7.160445 45 H 4.579083 6.826446 5.993863 7.135213 6.682355 46 H 4.592595 5.588277 4.529323 6.034910 3.860814 47 H 2.675905 8.944639 7.788770 9.182511 8.186145 48 H 2.674813 8.059883 6.748330 8.378842 6.116922 36 37 38 39 40 36 H 0.000000 37 H 1.771768 0.000000 38 H 4.010486 4.833797 0.000000 39 H 3.158655 4.691821 2.428059 0.000000 40 H 4.899201 6.119624 6.050867 4.950597 0.000000 41 H 4.492984 6.260018 4.778386 2.498303 4.300498 42 H 6.339006 7.124315 4.528462 5.349742 4.557166 43 H 6.812534 5.588533 6.643133 8.327113 9.401205 44 H 7.262393 8.352023 3.701707 4.673149 7.036668 45 H 7.981359 6.701041 7.461331 9.288768 11.218396 46 H 5.561532 4.976454 4.355843 5.971075 9.492915 47 H 9.724704 8.510388 8.827921 10.725962 13.315742 48 H 7.875901 7.245756 6.436821 8.039196 11.918959 41 42 43 44 45 41 H 0.000000 42 H 6.203849 0.000000 43 H 10.478957 7.667375 0.000000 44 H 5.765207 4.172148 9.337835 0.000000 45 H 11.636851 9.321106 2.248536 10.195952 0.000000 46 H 8.436057 8.026816 4.791458 7.476299 4.298574 47 H 13.177152 11.227465 4.690808 11.388062 2.451984 48 H 10.471913 10.201026 6.336449 9.049717 4.961351 46 47 48 46 H 0.000000 47 H 4.958047 0.000000 48 H 2.477932 4.309059 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761053 0.0621139 0.0594790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8611720331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.004598 0.011124 0.002416 Rot= 1.000000 -0.000472 0.000013 0.000658 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 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3254 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3420 1493. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75080828 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 -0.000479384 -0.000016200 0.000043907 2 9 0.000105630 -0.000357066 0.000152494 3 9 0.000097678 -0.000042719 0.000075746 4 8 -0.000025129 0.000961716 0.000454044 5 7 0.000798299 0.001062546 -0.001335568 6 7 0.000412182 0.000212220 0.000314853 7 7 0.001488641 -0.002049605 -0.000999576 8 7 -0.001113827 0.000391963 0.000871991 9 7 -0.000521268 -0.000136599 0.000186568 10 6 -0.000179997 -0.000182925 0.000431586 11 6 -0.000095561 0.000786293 -0.000757453 12 6 0.000244833 0.000069799 -0.000409499 13 6 -0.000149344 0.000385867 -0.000383419 14 6 0.000141323 0.000234418 0.000090600 15 6 0.000505092 0.000263074 -0.000027270 16 6 0.000183802 0.000127266 -0.000100443 17 6 0.000370216 -0.000221261 0.000452727 18 6 -0.000407681 -0.000054294 -0.000776776 19 6 -0.000221263 -0.000024091 -0.000349680 20 6 -0.000172840 -0.000125519 0.000228359 21 6 -0.000071056 0.001636819 -0.001682531 22 6 -0.000133078 -0.000022893 0.000205847 23 6 -0.000050909 0.000090459 -0.000040214 24 6 -0.000020353 0.000111902 -0.000448774 25 6 -0.000142503 -0.002005057 0.002638479 26 6 -0.000358410 0.000178721 -0.000550881 27 6 -0.000353122 -0.000435265 0.001000451 28 6 -0.000303015 0.000167666 -0.000673687 29 6 0.000440044 -0.000126588 0.000682712 30 6 -0.000032957 -0.000042688 0.000198335 31 6 0.001072699 0.000263233 -0.000351137 32 1 -0.000578385 -0.000149803 0.000356538 33 1 0.000259039 -0.000199942 -0.000042274 34 1 0.000058236 -0.000082827 0.000064429 35 1 0.000068575 0.000117587 0.000009543 36 1 -0.000013724 0.000012514 0.000024980 37 1 0.000153232 -0.000055513 -0.000022524 38 1 -0.000579498 -0.000858309 0.000325501 39 1 0.000155548 0.000027854 0.000039295 40 1 0.000053494 0.000034657 -0.000108103 41 1 0.000026805 -0.000004360 0.000171274 42 1 -0.000258471 0.000200634 -0.000110241 43 1 -0.000198457 0.000035060 -0.000123909 44 1 -0.000052360 -0.000105085 0.000266177 45 1 -0.000036669 -0.000049090 0.000057104 46 1 -0.000345933 -0.000082907 0.000050205 47 1 0.000101641 0.000083697 -0.000236736 48 1 0.000158183 -0.000025363 0.000136954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638479 RMS 0.000545468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002280172 RMS 0.000485670 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-04 DEPred=-3.45D-04 R= 4.21D-01 Trust test= 4.21D-01 RLast= 2.27D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00252 0.00314 0.00379 0.00691 0.00717 Eigenvalues --- 0.01049 0.01163 0.01269 0.01397 0.01695 Eigenvalues --- 0.01696 0.01697 0.01711 0.01770 0.01796 Eigenvalues --- 0.01984 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02282 0.02309 0.02371 0.02425 Eigenvalues --- 0.02508 0.02542 0.02574 0.03755 0.04720 Eigenvalues --- 0.04830 0.05180 0.05484 0.05598 0.05683 Eigenvalues --- 0.05844 0.06465 0.06873 0.09262 0.12637 Eigenvalues --- 0.13667 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16158 0.16874 Eigenvalues --- 0.17021 0.18196 0.18591 0.21722 0.22178 Eigenvalues --- 0.22479 0.23024 0.23326 0.23627 0.23851 Eigenvalues --- 0.24051 0.24448 0.24642 0.24829 0.24992 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26043 0.27289 0.27861 0.29126 0.29455 Eigenvalues --- 0.29632 0.31141 0.32351 0.33234 0.34399 Eigenvalues --- 0.34448 0.34454 0.34534 0.34719 0.34822 Eigenvalues --- 0.35316 0.35398 0.35408 0.35465 0.35479 Eigenvalues --- 0.35531 0.35610 0.35816 0.35822 0.35895 Eigenvalues --- 0.36008 0.39435 0.41043 0.41661 0.42395 Eigenvalues --- 0.42850 0.43018 0.44570 0.45477 0.45766 Eigenvalues --- 0.46715 0.46845 0.47366 0.47501 0.47698 Eigenvalues --- 0.47823 0.48122 0.48342 0.49540 0.52022 Eigenvalues --- 0.52587 0.53312 0.55564 0.56712 0.59637 Eigenvalues --- 0.61584 0.64784 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.39565480D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29543 0.30351 0.40107 Iteration 1 RMS(Cart)= 0.04849378 RMS(Int)= 0.00023494 Iteration 2 RMS(Cart)= 0.00068036 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30256 -0.00025 0.00253 -0.00336 -0.00083 3.30173 R2 3.23197 0.00007 0.00275 -0.00304 -0.00030 3.23167 R3 2.55152 0.00023 0.00286 -0.00313 -0.00028 2.55124 R4 2.53112 -0.00010 -0.00332 0.00379 0.00047 2.53159 R5 2.65518 -0.00088 -0.00400 0.00359 -0.00041 2.65476 R6 1.84550 -0.00075 -0.00067 0.00032 -0.00035 1.84515 R7 2.55216 -0.00193 -0.00178 0.00032 -0.00147 2.55070 R8 2.73651 -0.00097 -0.00231 0.00194 -0.00037 2.73614 R9 2.53305 0.00076 0.00264 -0.00229 0.00036 2.53341 R10 2.45429 -0.00041 -0.00310 0.00328 0.00018 2.45447 R11 2.60281 -0.00102 -0.00200 0.00120 -0.00080 2.60201 R12 2.49909 0.00040 0.00085 -0.00055 0.00029 2.49939 R13 2.50322 -0.00189 -0.00436 0.00344 -0.00093 2.50229 R14 2.55733 -0.00034 -0.00170 0.00142 -0.00028 2.55705 R15 2.19762 -0.00057 -0.00093 0.00085 -0.00008 2.19754 R16 2.95144 -0.00160 -0.00077 -0.00224 -0.00302 2.94842 R17 2.92313 -0.00121 -0.00138 -0.00033 -0.00171 2.92142 R18 2.89904 -0.00040 -0.00093 0.00065 -0.00028 2.89876 R19 2.89155 -0.00027 -0.00073 0.00042 -0.00031 2.89124 R20 2.84435 -0.00053 -0.00135 0.00062 -0.00073 2.84362 R21 2.06667 0.00065 0.00184 -0.00140 0.00044 2.06711 R22 2.06519 0.00020 0.00043 -0.00019 0.00024 2.06543 R23 2.05919 0.00006 0.00046 -0.00029 0.00017 2.05937 R24 2.63645 -0.00006 -0.00108 0.00129 0.00022 2.63667 R25 2.64010 -0.00072 -0.00102 0.00042 -0.00060 2.63950 R26 2.06183 0.00007 -0.00030 0.00051 0.00020 2.06203 R27 2.06524 -0.00000 0.00025 -0.00031 -0.00006 2.06517 R28 2.06526 0.00010 0.00023 -0.00011 0.00012 2.06538 R29 2.61633 0.00019 -0.00033 0.00061 0.00028 2.61661 R30 2.62860 0.00008 -0.00055 0.00073 0.00018 2.62878 R31 2.04859 0.00008 0.00031 -0.00029 0.00002 2.04861 R32 2.59384 0.00036 -0.00005 0.00047 0.00042 2.59427 R33 2.77736 -0.00023 -0.00016 -0.00017 -0.00034 2.77702 R34 2.62057 -0.00032 0.00022 -0.00064 -0.00042 2.62015 R35 2.04769 -0.00012 -0.00028 0.00015 -0.00014 2.04755 R36 2.61916 -0.00026 0.00001 -0.00034 -0.00033 2.61884 R37 2.04911 -0.00017 -0.00024 0.00002 -0.00022 2.04889 R38 2.04317 -0.00007 0.00024 -0.00041 -0.00017 2.04300 R39 2.04280 -0.00022 -0.00050 0.00025 -0.00025 2.04255 R40 2.65173 -0.00039 -0.00181 0.00166 -0.00015 2.65158 R41 2.65221 -0.00119 -0.00189 0.00078 -0.00111 2.65110 R42 2.04409 -0.00026 -0.00043 0.00009 -0.00034 2.04374 R43 2.61579 0.00034 0.00019 0.00017 0.00036 2.61614 R44 2.04982 0.00007 0.00077 -0.00080 -0.00003 2.04980 R45 2.61693 0.00053 0.00047 0.00005 0.00052 2.61744 R46 2.04815 0.00026 0.00072 -0.00043 0.00028 2.04844 R47 2.65159 -0.00081 -0.00160 0.00091 -0.00069 2.65090 R48 2.04986 -0.00005 0.00016 -0.00026 -0.00010 2.04976 R49 2.64892 -0.00043 -0.00118 0.00087 -0.00031 2.64862 R50 2.05030 -0.00013 0.00006 -0.00028 -0.00022 2.05008 R51 2.69786 0.00058 0.00182 -0.00137 0.00045 2.69831 A1 1.56485 -0.00050 -0.00221 0.00167 -0.00055 1.56430 A2 1.87290 -0.00121 0.00013 -0.00313 -0.00300 1.86990 A3 2.09830 -0.00169 -0.00211 0.00011 -0.00199 2.09630 A4 1.91079 0.00079 -0.00059 0.00173 0.00114 1.91193 A5 2.27320 0.00089 0.00257 -0.00186 0.00071 2.27391 A6 1.95570 -0.00010 0.00164 -0.00240 -0.00076 1.95495 A7 1.79709 -0.00202 -0.00296 -0.00068 -0.00364 1.79345 A8 1.79599 -0.00181 -0.00293 -0.00117 -0.00409 1.79189 A9 1.87550 0.00057 0.00055 -0.00163 -0.00108 1.87441 A10 1.90825 -0.00084 -0.00249 -0.00057 -0.00305 1.90520 A11 1.93060 -0.00018 0.00011 0.00038 0.00049 1.93109 A12 1.91825 -0.00024 0.00088 -0.00152 -0.00065 1.91760 A13 1.90813 -0.00021 -0.00249 0.00513 0.00264 1.91076 A14 1.92256 0.00090 0.00336 -0.00178 0.00157 1.92413 A15 1.94302 0.00038 -0.00297 0.00370 0.00074 1.94376 A16 1.97223 -0.00067 -0.00301 0.00015 -0.00284 1.96939 A17 1.85396 -0.00001 0.00067 -0.00002 0.00064 1.85460 A18 1.92034 0.00009 -0.00092 0.00043 -0.00046 1.91988 A19 1.89829 0.00002 0.00484 -0.00331 0.00152 1.89982 A20 1.87214 0.00019 0.00196 -0.00136 0.00060 1.87274 A21 1.94620 -0.00189 -0.00153 -0.00134 -0.00287 1.94334 A22 1.89258 0.00035 0.00051 -0.00113 -0.00061 1.89197 A23 1.87601 0.00102 0.00314 -0.00055 0.00259 1.87860 A24 1.89798 0.00016 -0.00458 0.00371 -0.00087 1.89711 A25 1.94488 0.00062 0.00059 0.00114 0.00173 1.94662 A26 1.90517 -0.00025 0.00202 -0.00199 0.00003 1.90520 A27 2.14707 0.00028 0.00195 -0.00188 0.00009 2.14716 A28 2.10678 -0.00039 -0.00213 0.00195 -0.00017 2.10661 A29 2.02933 0.00012 0.00015 -0.00008 0.00008 2.02941 A30 1.92677 -0.00019 -0.00558 0.00583 0.00025 1.92702 A31 1.93095 -0.00000 0.00015 -0.00005 0.00011 1.93106 A32 1.91939 0.00007 0.00144 -0.00139 0.00005 1.91944 A33 1.89928 0.00008 0.00138 -0.00150 -0.00011 1.89918 A34 1.89632 0.00001 0.00110 -0.00153 -0.00043 1.89589 A35 1.89033 0.00003 0.00165 -0.00153 0.00012 1.89045 A36 1.98131 0.00054 0.00064 0.00034 0.00099 1.98230 A37 2.10970 -0.00028 0.00121 -0.00200 -0.00077 2.10893 A38 2.19167 -0.00025 -0.00166 0.00152 -0.00013 2.19154 A39 2.08230 0.00011 0.00001 0.00025 0.00027 2.08257 A40 2.04232 0.00003 0.00000 -0.00006 -0.00005 2.04227 A41 2.15856 -0.00015 -0.00001 -0.00020 -0.00022 2.15834 A42 2.13425 -0.00003 -0.00047 0.00048 0.00001 2.13426 A43 2.05694 -0.00013 -0.00406 0.00453 0.00047 2.05741 A44 2.09197 0.00016 0.00454 -0.00503 -0.00048 2.09148 A45 2.00111 -0.00002 -0.00087 0.00097 0.00010 2.00121 A46 2.07934 -0.00067 -0.00334 0.00245 -0.00089 2.07844 A47 2.20273 0.00068 0.00420 -0.00342 0.00079 2.20352 A48 2.04827 0.00005 0.00092 -0.00089 0.00003 2.04830 A49 2.11041 0.00001 0.00069 -0.00077 -0.00008 2.11033 A50 2.12450 -0.00006 -0.00161 0.00166 0.00005 2.12455 A51 2.06616 0.00012 0.00150 -0.00148 0.00001 2.06617 A52 2.12158 -0.00004 0.00108 -0.00131 -0.00024 2.12134 A53 2.09545 -0.00008 -0.00258 0.00280 0.00022 2.09567 A54 1.92407 0.00076 0.00240 -0.00060 0.00181 1.92587 A55 2.14375 -0.00005 -0.00022 0.00022 -0.00000 2.14374 A56 2.21533 -0.00071 -0.00216 0.00034 -0.00182 2.21351 A57 1.92177 0.00008 0.00081 -0.00059 0.00022 1.92198 A58 2.10752 -0.00011 0.00093 -0.00149 -0.00057 2.10695 A59 2.25388 0.00002 -0.00173 0.00208 0.00035 2.25423 A60 2.06917 -0.00002 0.00063 -0.00077 -0.00014 2.06903 A61 2.08422 0.00014 0.00146 -0.00141 0.00005 2.08427 A62 2.12980 -0.00011 -0.00209 0.00218 0.00009 2.12989 A63 2.12199 0.00079 0.00335 -0.00216 0.00118 2.12317 A64 2.08726 -0.00056 -0.00319 0.00251 -0.00068 2.08658 A65 2.07394 -0.00022 -0.00015 -0.00035 -0.00050 2.07344 A66 1.99680 0.00228 0.00408 0.00071 0.00479 2.00159 A67 2.12498 -0.00102 -0.00124 -0.00088 -0.00213 2.12286 A68 2.16138 -0.00126 -0.00283 0.00018 -0.00265 2.15873 A69 2.10877 0.00017 0.00029 0.00003 0.00032 2.10909 A70 2.10155 -0.00013 -0.00132 0.00122 -0.00010 2.10146 A71 2.07284 -0.00004 0.00102 -0.00124 -0.00022 2.07261 A72 2.11029 -0.00003 -0.00147 0.00161 0.00013 2.11042 A73 2.07502 -0.00024 -0.00333 0.00310 -0.00023 2.07479 A74 2.09787 0.00027 0.00480 -0.00470 0.00010 2.09797 A75 2.08976 0.00024 0.00158 -0.00130 0.00028 2.09004 A76 2.09799 0.00015 0.00229 -0.00204 0.00025 2.09824 A77 2.09543 -0.00039 -0.00387 0.00334 -0.00053 2.09490 A78 2.08823 0.00045 0.00314 -0.00261 0.00053 2.08876 A79 2.10020 -0.00006 0.00058 -0.00064 -0.00006 2.10014 A80 2.09475 -0.00039 -0.00371 0.00324 -0.00047 2.09428 A81 2.09537 -0.00061 -0.00338 0.00261 -0.00076 2.09461 A82 2.09352 0.00023 0.00085 -0.00046 0.00039 2.09391 A83 2.09430 0.00037 0.00252 -0.00215 0.00037 2.09467 A84 3.14046 0.00011 0.00067 0.00129 0.00196 3.14242 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 3.11644 0.00011 0.00688 -0.00388 0.00299 3.11942 D3 -0.00384 -0.00003 -0.00012 -0.00099 -0.00111 -0.00495 D4 3.13198 -0.00003 -0.00014 -0.00075 -0.00088 3.13109 D5 -2.79844 -0.00012 0.00607 -0.00764 -0.00156 -2.80000 D6 -0.71712 -0.00055 0.00607 -0.01072 -0.00465 -0.72177 D7 1.40301 -0.00010 0.00869 -0.01307 -0.00438 1.39863 D8 3.09876 0.00011 -0.00064 0.00228 0.00163 3.10040 D9 -0.00174 0.00021 0.00199 0.00285 0.00484 0.00310 D10 -1.00486 0.00049 -0.00030 0.00929 0.00898 -0.99588 D11 1.08436 -0.00024 -0.00655 0.01233 0.00578 1.09013 D12 -3.14132 0.00022 -0.00217 0.00907 0.00690 -3.13442 D13 2.08597 0.00034 -0.00368 0.00869 0.00501 2.09098 D14 -2.10800 -0.00039 -0.00994 0.01173 0.00180 -2.10619 D15 -0.05048 0.00007 -0.00556 0.00848 0.00292 -0.04756 D16 -0.00407 -0.00017 -0.00161 -0.00277 -0.00439 -0.00846 D17 -3.13622 -0.00017 -0.00447 0.00159 -0.00288 -3.13910 D18 -3.09915 0.00002 0.00154 -0.00220 -0.00066 -3.09981 D19 0.05189 0.00002 -0.00132 0.00216 0.00084 0.05273 D20 -0.00791 0.00003 0.00108 0.00018 0.00126 -0.00665 D21 -3.11565 -0.00008 -0.00682 0.00486 -0.00197 -3.11762 D22 0.00494 -0.00006 -0.00121 -0.00098 -0.00219 0.00275 D23 -3.13340 -0.00001 0.00035 -0.00061 -0.00025 -3.13365 D24 0.00708 -0.00018 -0.00180 -0.00208 -0.00387 0.00321 D25 -3.14047 -0.00009 -0.00188 0.00029 -0.00158 3.14113 D26 0.00782 0.00005 0.00045 0.00138 0.00183 0.00965 D27 3.13948 0.00005 0.00347 -0.00321 0.00026 3.13975 D28 -0.00946 0.00008 0.00088 0.00049 0.00138 -0.00809 D29 3.13823 -0.00001 0.00096 -0.00193 -0.00097 3.13726 D30 -0.95060 -0.00000 0.02577 0.00334 0.02912 -0.92148 D31 1.22079 -0.00010 0.02000 0.00692 0.02692 1.24770 D32 -3.01437 -0.00023 0.02116 0.00534 0.02650 -2.98787 D33 -3.02550 0.00082 0.02794 0.00583 0.03377 -2.99173 D34 -0.85412 0.00072 0.02217 0.00941 0.03157 -0.82255 D35 1.19391 0.00059 0.02333 0.00783 0.03116 1.22506 D36 1.14547 -0.00000 0.02482 0.00574 0.03056 1.17603 D37 -2.96633 -0.00010 0.01905 0.00932 0.02836 -2.93797 D38 -0.91830 -0.00023 0.02021 0.00773 0.02794 -0.89036 D39 1.18723 -0.00074 -0.02303 -0.01187 -0.03490 1.15233 D40 -0.89879 -0.00012 -0.01979 -0.01204 -0.03183 -0.93062 D41 -2.99960 -0.00030 -0.01968 -0.01270 -0.03238 -3.03198 D42 -3.04128 -0.00070 -0.02331 -0.01508 -0.03840 -3.07967 D43 1.15589 -0.00008 -0.02008 -0.01526 -0.03533 1.12056 D44 -0.94492 -0.00026 -0.01996 -0.01592 -0.03588 -0.98080 D45 -0.93776 -0.00055 -0.02370 -0.01083 -0.03453 -0.97229 D46 -3.02378 0.00007 -0.02046 -0.01100 -0.03147 -3.05525 D47 1.15860 -0.00011 -0.02035 -0.01166 -0.03201 1.12658 D48 -3.08059 0.00010 -0.01628 0.01862 0.00233 -3.07825 D49 0.05961 0.00026 -0.00843 0.01200 0.00357 0.06318 D50 1.14067 -0.00036 -0.01550 0.01725 0.00175 1.14242 D51 -2.00231 -0.00020 -0.00765 0.01063 0.00298 -1.99933 D52 -0.96892 -0.00048 -0.01711 0.01698 -0.00013 -0.96905 D53 2.17128 -0.00033 -0.00925 0.01036 0.00111 2.17239 D54 1.13098 -0.00026 -0.00362 -0.00214 -0.00576 1.12521 D55 -0.97245 -0.00024 -0.00180 -0.00406 -0.00587 -0.97832 D56 -3.05993 -0.00033 -0.00487 -0.00124 -0.00611 -3.06604 D57 -1.06936 0.00026 0.00311 -0.00538 -0.00227 -1.07163 D58 3.11040 0.00028 0.00493 -0.00730 -0.00237 3.10803 D59 1.02291 0.00020 0.00186 -0.00447 -0.00261 1.02030 D60 -3.11531 -0.00004 -0.00158 -0.00205 -0.00363 -3.11893 D61 1.06445 -0.00002 0.00023 -0.00397 -0.00373 1.06072 D62 -1.02303 -0.00010 -0.00283 -0.00114 -0.00397 -1.02700 D63 1.93536 -0.00023 -0.00043 -0.00480 -0.00523 1.93013 D64 -1.24239 -0.00010 0.00800 -0.00976 -0.00175 -1.24415 D65 -2.16411 -0.00016 -0.00724 0.00052 -0.00672 -2.17083 D66 0.94132 -0.00003 0.00120 -0.00444 -0.00325 0.93807 D67 -0.10195 0.00003 -0.00079 -0.00400 -0.00480 -0.10675 D68 3.00348 0.00016 0.00764 -0.00896 -0.00132 3.00215 D69 0.00024 -0.00012 0.00068 -0.00048 0.00019 0.00043 D70 3.13882 0.00008 0.00460 -0.00392 0.00067 3.13949 D71 -3.14002 -0.00027 -0.00686 0.00586 -0.00100 -3.14101 D72 -0.00144 -0.00007 -0.00294 0.00242 -0.00052 -0.00196 D73 -3.14010 -0.00005 -0.00428 0.00404 -0.00024 -3.14035 D74 0.00962 -0.00008 -0.00501 0.00556 0.00055 0.01016 D75 0.00019 0.00010 0.00306 -0.00214 0.00091 0.00110 D76 -3.13328 0.00006 0.00233 -0.00062 0.00170 -3.13157 D77 3.14012 0.00019 0.00461 -0.00433 0.00027 3.14039 D78 -0.00027 0.00015 0.00361 -0.00346 0.00014 -0.00012 D79 0.00148 -0.00000 0.00077 -0.00096 -0.00019 0.00129 D80 -3.13891 -0.00004 -0.00023 -0.00009 -0.00032 -3.13923 D81 0.00093 -0.00005 -0.00105 0.00047 -0.00058 0.00034 D82 -3.13966 -0.00004 -0.00162 0.00164 0.00002 -3.13963 D83 3.13424 -0.00002 -0.00034 -0.00104 -0.00138 3.13285 D84 -0.00635 -0.00000 -0.00091 0.00013 -0.00078 -0.00713 D85 0.00035 0.00006 0.00077 0.00131 0.00208 0.00243 D86 -3.13484 0.00006 0.00077 0.00106 0.00184 -3.13301 D87 3.13842 -0.00001 -0.00096 0.00093 -0.00002 3.13840 D88 0.00322 -0.00001 -0.00095 0.00068 -0.00027 0.00296 D89 -3.02794 -0.00007 0.00219 -0.00536 -0.00317 -3.03111 D90 0.11397 -0.00007 0.00275 -0.00610 -0.00335 0.11061 D91 0.11732 -0.00000 0.00397 -0.00496 -0.00098 0.11634 D92 -3.02396 -0.00000 0.00453 -0.00570 -0.00117 -3.02512 D93 -3.14100 -0.00003 -0.00047 -0.00006 -0.00053 -3.14153 D94 -0.00025 0.00006 0.00145 -0.00090 0.00056 0.00031 D95 -0.00062 0.00001 0.00054 -0.00094 -0.00040 -0.00102 D96 3.14012 0.00010 0.00247 -0.00178 0.00069 3.14081 D97 3.13984 0.00005 0.00063 0.00028 0.00091 3.14075 D98 -0.00090 -0.00003 -0.00132 0.00113 -0.00019 -0.00109 D99 -0.00275 0.00004 0.00119 -0.00087 0.00031 -0.00243 D100 3.13970 -0.00004 -0.00076 -0.00003 -0.00079 3.13892 D101 -3.13617 0.00000 0.00097 -0.00115 -0.00018 -3.13635 D102 0.01300 0.00001 0.00227 -0.00239 -0.00012 0.01287 D103 0.00511 0.00000 0.00041 -0.00041 0.00001 0.00512 D104 -3.12890 0.00001 0.00171 -0.00165 0.00006 -3.12884 D105 3.13762 -0.00001 -0.00129 0.00136 0.00007 3.13769 D106 -0.00196 -0.00001 -0.00136 0.00143 0.00007 -0.00189 D107 -0.00367 -0.00001 -0.00075 0.00064 -0.00011 -0.00377 D108 3.13993 -0.00001 -0.00081 0.00070 -0.00011 3.13982 D109 -0.00308 0.00001 0.00023 -0.00014 0.00008 -0.00300 D110 -3.14074 0.00001 0.00051 -0.00038 0.00013 -3.14060 D111 3.13105 -0.00001 -0.00106 0.00109 0.00003 3.13108 D112 -0.00660 -0.00000 -0.00077 0.00085 0.00008 -0.00652 D113 0.00022 0.00001 0.00044 -0.00032 0.00012 0.00034 D114 -3.13956 -0.00000 0.00009 -0.00019 -0.00010 -3.13966 D115 3.13978 0.00001 0.00049 -0.00037 0.00012 3.13990 D116 0.00000 -0.00000 0.00014 -0.00024 -0.00010 -0.00010 D117 -0.00045 -0.00001 -0.00054 0.00047 -0.00007 -0.00052 D118 -3.14078 0.00001 -0.00016 0.00039 0.00023 -3.14055 D119 3.13721 -0.00001 -0.00081 0.00069 -0.00012 3.13709 D120 -0.00313 0.00000 -0.00043 0.00061 0.00018 -0.00294 D121 0.00187 -0.00000 0.00021 -0.00024 -0.00003 0.00184 D122 -3.14098 -0.00001 -0.00017 -0.00016 -0.00033 -3.14131 D123 -3.14153 0.00001 0.00056 -0.00037 0.00019 -3.14134 D124 -0.00119 -0.00000 0.00018 -0.00029 -0.00011 -0.00131 Item Value Threshold Converged? Maximum Force 0.002280 0.000002 NO RMS Force 0.000486 0.000001 NO Maximum Displacement 0.258427 0.000006 NO RMS Displacement 0.048556 0.000004 NO Predicted change in Energy=-1.206606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753636 -1.708882 2.565329 2 9 0 -3.572970 -1.089051 1.749925 3 9 0 -7.011250 -1.097051 -1.417943 4 8 0 -0.872170 0.275738 -1.259051 5 7 0 -2.116869 2.033786 0.717462 6 7 0 1.547047 -1.020330 0.230473 7 7 0 -1.790141 2.733458 -0.389602 8 7 0 -3.487768 3.738265 0.698250 9 7 0 8.646077 0.963835 -1.659128 10 6 0 -1.558405 -0.218618 -0.137323 11 6 0 -0.886696 -1.568836 0.262756 12 6 0 -1.431498 0.795423 1.022666 13 6 0 -3.035849 -0.461381 -0.470867 14 6 0 -0.803947 -2.524939 -0.928820 15 6 0 0.477431 -1.384928 0.870788 16 6 0 -3.970067 -0.881880 0.476327 17 6 0 -3.515507 -0.265907 -1.768040 18 6 0 2.649298 -0.969218 1.054093 19 6 0 -5.306791 -1.102659 0.190529 20 6 0 -4.848504 -0.474706 -2.106641 21 6 0 -3.131525 2.641343 1.348820 22 6 0 2.404065 -1.310261 2.361075 23 6 0 -5.722713 -0.890637 -1.115036 24 6 0 3.944231 -0.563392 0.490185 25 6 0 -2.641993 3.744728 -0.357963 26 6 0 5.125623 -0.617754 1.245304 27 6 0 4.009749 -0.108889 -0.835433 28 6 0 6.335739 -0.225442 0.699151 29 6 0 5.214461 0.284972 -1.394019 30 6 0 6.386159 0.229438 -0.626888 31 6 0 7.631950 0.634033 -1.195361 32 1 0 -1.527231 -2.014241 1.029486 33 1 0 -0.372835 1.016771 1.180278 34 1 0 -1.855986 0.402042 1.946061 35 1 0 -0.151129 -2.114924 -1.701083 36 1 0 -1.795025 -2.692712 -1.357683 37 1 0 -0.401366 -3.488719 -0.606952 38 1 0 -1.066030 1.230952 -1.317004 39 1 0 -2.809655 0.051735 -2.527053 40 1 0 -5.994760 -1.427209 0.962135 41 1 0 -5.207604 -0.320987 -3.118058 42 1 0 -3.562880 2.262300 2.264819 43 1 0 3.087652 -1.343116 3.197680 44 1 0 -2.644201 4.508630 -1.123532 45 1 0 5.106877 -0.976105 2.268934 46 1 0 3.098107 -0.067954 -1.420462 47 1 0 7.243022 -0.272488 1.291750 48 1 0 5.253840 0.636582 -2.419559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446189 0.000000 3 F 8.748385 4.675170 0.000000 4 O 4.605198 4.267424 6.292701 0.000000 5 N 5.065766 3.596988 6.190077 2.923459 0.000000 6 N 2.560304 5.341164 8.715939 3.122673 4.794691 7 N 5.910737 4.729443 6.556695 2.763874 1.349771 8 N 7.151707 4.941281 6.346138 4.760407 2.187460 9 N 9.342381 12.850724 15.794217 9.551470 11.074023 10 C 3.856262 2.894449 5.669669 1.404841 2.473027 11 C 2.830574 3.107722 6.368476 2.391351 3.833924 12 C 3.664173 2.943816 6.377434 2.406066 1.447904 13 C 5.013476 2.369469 4.135800 2.417867 2.912474 14 C 3.911662 4.111561 6.388169 2.820903 5.021552 15 C 1.747200 4.155259 7.835911 3.019180 4.294358 16 C 5.230797 1.350058 3.589338 3.734780 3.463177 17 C 6.251868 3.613439 3.610205 2.745848 3.663672 18 C 2.534655 6.262201 9.972637 4.393323 5.643377 19 C 6.537275 2.331959 2.343585 4.864886 4.504502 20 C 7.398275 4.108224 2.353526 4.134345 4.661536 21 C 5.958090 3.777777 6.056635 4.183512 1.340622 22 C 1.710127 6.012270 10.147639 5.133656 5.858580 23 C 7.493845 3.587305 1.339659 4.990885 4.991233 24 C 3.974703 7.640129 11.133207 5.192464 6.598024 25 C 7.058172 5.354935 6.607328 3.997264 2.087969 26 C 4.695455 8.725955 12.434882 6.560766 7.730652 27 C 4.972669 8.071086 11.080532 4.915335 6.673679 28 C 6.069851 10.001623 13.541931 7.485966 8.749345 29 C 6.288947 9.433518 12.303599 6.088134 7.827203 30 C 6.758155 10.323367 13.486137 7.285953 8.795706 31 C 8.181885 11.712982 14.746846 8.511903 10.032830 32 H 2.766662 2.357977 6.074998 3.303105 4.102628 33 H 3.258296 3.872964 7.435559 2.597844 2.071273 34 H 3.413155 2.282513 6.335656 3.355084 2.059151 35 H 4.380153 4.966977 6.941000 2.535854 5.188958 36 H 4.780546 3.923014 5.455159 3.110158 5.172001 37 H 3.816441 4.623023 7.075898 3.849419 5.932544 38 H 5.198685 4.590557 6.385564 0.976409 2.426491 39 H 6.459812 4.491835 4.494800 2.326339 3.864628 40 H 6.941932 2.569052 2.609028 5.837347 5.203498 41 H 8.352456 5.192225 2.597269 4.754784 5.459744 42 H 5.873066 3.390689 6.061289 4.858396 2.130136 43 H 2.445666 6.820882 11.106410 6.177648 6.681467 44 H 7.988145 6.360299 7.112064 4.590843 3.129248 45 H 4.424423 8.696084 12.667149 7.054275 7.978034 46 H 4.906702 7.456357 10.161601 3.988393 6.015314 47 H 6.767375 10.856445 14.532949 8.524288 9.656929 48 H 7.113519 9.913374 12.427435 6.245398 8.131447 6 7 8 9 10 6 N 0.000000 7 N 5.060853 0.000000 8 N 6.943515 2.252775 0.000000 9 N 7.609450 10.661047 12.668263 0.000000 10 C 3.228288 2.971884 4.480798 10.384871 0.000000 11 C 2.494996 4.444268 5.926260 10.048971 1.560239 12 C 3.577185 2.424686 3.604693 10.429664 1.545950 13 C 4.669822 3.430070 4.382703 11.828381 1.533957 14 C 3.022414 5.377180 7.005567 10.099894 2.552409 15 C 1.298850 4.867398 6.480716 8.868142 2.553663 16 C 5.524324 4.309591 4.650549 12.928029 2.575383 17 C 5.494785 3.724670 4.702845 12.224085 2.547886 18 C 1.376924 5.958413 7.742777 6.860001 4.437075 19 C 6.854449 5.236331 5.196265 14.225827 3.865154 20 C 6.831023 4.753327 5.241006 13.578416 3.842987 21 C 6.045460 2.197706 1.324156 12.270848 3.586462 22 C 2.314736 6.442767 7.935131 7.765067 4.809870 23 C 7.394364 5.396798 5.450662 14.498180 4.330011 24 C 2.454126 6.672800 8.589654 5.390671 5.549021 25 C 6.371819 1.322618 1.353131 11.698159 4.114724 26 C 3.741411 7.856929 9.667713 4.830191 6.837192 27 C 2.834040 6.474289 8.565369 4.829571 5.612819 28 C 4.876790 8.716100 10.593029 3.509063 7.938340 29 C 4.218141 7.487882 9.593311 3.508152 6.906851 30 C 5.070897 8.554431 10.562305 2.590770 7.972234 31 C 6.464980 9.686724 11.699151 1.162886 9.290268 32 H 3.328283 4.962214 6.086439 10.935894 2.141653 33 H 2.955986 2.724021 4.164335 9.455465 2.160517 34 H 4.067802 3.300781 3.917924 11.117838 2.194143 35 H 2.795147 5.283290 7.151908 9.320480 2.832269 36 H 4.060609 5.511852 6.960582 11.066970 2.768828 37 H 3.254311 6.378982 7.966098 10.138469 3.500407 38 H 3.780361 1.908385 4.026498 9.721801 1.932701 39 H 5.266320 3.577672 4.944989 11.524714 2.711001 40 H 7.588131 6.067715 5.747762 15.064602 4.727658 41 H 7.571463 5.334150 5.830915 13.989415 4.712951 42 H 6.405121 3.226537 2.153660 12.889608 3.992889 43 H 3.358864 7.299309 8.677773 7.733479 5.828601 44 H 7.068896 2.102215 2.150339 11.845793 4.949590 45 H 4.102398 8.270280 9.927752 5.631961 7.126699 46 H 2.457314 5.727613 7.896201 5.648143 4.832416 47 H 5.842064 9.667507 11.471192 3.493528 8.916853 48 H 4.848541 7.624650 9.785545 3.491793 7.235098 11 12 13 14 15 11 C 0.000000 12 C 2.542439 0.000000 13 C 2.526563 2.526685 0.000000 14 C 1.529978 3.902169 3.073984 0.000000 15 C 1.504781 2.901897 3.872481 2.485990 0.000000 16 C 3.166181 3.091305 1.395263 3.833849 4.493205 17 C 3.568250 3.641093 1.396761 3.627681 4.915198 18 C 3.672739 4.446104 5.907986 4.275174 2.218879 19 C 4.445198 4.394663 2.450686 4.852981 5.830922 20 C 4.744163 4.804344 2.441650 4.684993 6.169211 21 C 4.893303 2.530591 3.598237 6.107024 5.428070 22 C 3.911382 4.575673 6.191377 4.752914 2.436894 23 C 5.073985 5.082036 2.796150 5.186509 6.529135 24 C 4.939685 5.570312 7.046669 5.329769 3.583082 25 C 5.630304 3.474166 4.226016 6.558430 6.128131 26 C 6.165869 6.711369 8.341422 6.597270 4.725940 27 C 5.226149 5.820436 7.063823 5.386807 4.125134 28 C 7.359260 7.840714 9.447289 7.675487 5.974415 29 C 6.588294 7.090112 8.335278 6.658322 5.509752 30 C 7.544513 8.009814 9.448587 7.705542 6.305734 31 C 8.918859 9.332297 10.748337 9.011909 7.715718 32 H 1.093867 2.811303 2.634076 2.149166 2.107105 33 H 2.791283 1.092978 3.464513 4.144618 2.566494 34 H 2.767201 1.089769 2.824732 4.235439 3.129586 35 H 2.167010 4.186678 3.545313 1.091179 2.746361 36 H 2.171170 4.238549 2.702762 1.092843 3.440994 37 H 2.162842 4.697946 4.015445 1.092951 2.716972 38 H 3.219723 2.407760 2.731323 3.784982 3.743198 39 H 3.755936 3.879806 2.131279 3.635445 4.941078 40 H 5.157666 5.076133 3.426584 5.632518 6.472974 41 H 5.626480 5.714100 3.426931 5.389096 7.025844 42 H 5.084076 2.870098 3.896174 6.381904 5.618693 43 H 4.945722 5.452224 7.192562 5.793898 3.497060 44 H 6.476590 4.456986 5.027959 7.272932 6.961029 45 H 6.348149 6.887803 8.606708 6.896547 4.853217 46 H 4.578703 5.218392 6.219480 4.637296 3.721853 47 H 8.296485 8.744149 10.430613 8.646281 6.869349 48 H 7.054422 7.521163 8.586144 6.993877 6.142228 16 17 18 19 20 16 C 0.000000 17 C 2.371335 0.000000 18 C 6.645106 6.816444 0.000000 19 C 1.384650 2.782956 8.003930 0.000000 20 C 2.758472 1.391089 8.151798 2.425147 0.000000 21 C 3.725252 4.279529 6.822092 4.482295 4.959637 22 C 6.660731 7.292572 1.372827 8.013218 8.559112 23 C 2.367336 2.385049 8.648807 1.386522 1.385828 24 C 7.920715 7.799729 1.469536 9.271570 9.168618 25 C 4.885214 4.340108 7.225852 5.558700 5.072493 26 C 9.131958 9.158230 2.508441 10.496806 10.523270 27 C 8.123773 7.584450 2.482197 9.425396 8.956474 28 C 10.329094 10.155576 3.777437 11.686604 11.533512 29 C 9.445385 8.755324 3.761157 10.730007 10.116729 30 C 10.473945 9.979508 4.269262 11.796937 11.353552 31 C 11.819447 11.198377 5.697128 13.128130 12.562701 32 H 2.748758 3.851761 4.305354 3.977424 4.820405 33 H 4.128013 4.496023 3.618475 5.460357 5.749778 34 H 2.877136 4.122464 4.793073 4.153802 5.113535 35 H 4.565720 3.839582 4.092191 5.584239 4.992006 36 H 3.372463 3.002971 5.342200 4.154242 3.847625 37 H 4.550245 4.629526 4.291097 5.512935 5.577667 38 H 4.014166 2.905849 4.926105 5.069758 4.223731 39 H 3.352384 1.084077 6.608110 3.866983 2.147275 40 H 2.152389 3.866416 8.656671 1.083518 3.411532 41 H 3.842617 2.165358 8.919527 3.401117 1.084226 42 H 3.640106 4.760045 7.106316 4.320516 5.315421 43 H 7.578252 8.331895 2.219667 8.920059 9.585016 44 H 5.777116 4.895996 7.922752 6.348441 5.537066 45 H 9.252741 9.547096 2.741456 10.619805 10.886077 46 H 7.363380 6.625699 2.671540 8.620221 7.986546 47 H 11.259202 11.185183 4.652334 12.625359 12.561646 48 H 9.786335 8.839707 4.629092 11.016553 10.168099 21 22 23 24 25 21 C 0.000000 22 C 6.876234 0.000000 23 C 5.025905 8.848952 0.000000 24 C 7.814980 2.535775 9.804775 0.000000 25 C 2.090504 7.642563 5.616992 7.915655 0.000000 26 C 8.877665 3.021819 11.105497 1.403156 9.051937 27 C 7.958174 3.773484 9.767810 1.402901 7.702208 28 C 9.913103 4.404189 12.212289 2.424291 9.873165 29 C 9.095666 4.954172 11.003711 2.425579 8.646802 30 C 10.015339 5.211111 12.170359 2.799901 9.692115 31 C 11.240754 6.615081 13.441655 4.227785 10.767151 32 H 4.934592 4.209965 4.843916 5.686185 6.027721 33 H 3.205934 3.810582 6.125998 4.648678 3.867429 34 H 2.645405 4.610016 5.098324 6.057570 4.135200 35 H 6.388016 4.865966 5.734533 4.897028 6.507218 36 H 6.128910 5.776910 4.328173 6.394347 6.569431 37 H 6.989741 4.628748 5.943476 5.352146 7.576619 38 H 3.655420 5.659292 5.121194 5.620348 3.118090 39 H 4.672479 7.275418 3.371611 7.422741 4.286170 40 H 4.990066 8.515337 2.162535 9.987615 6.303383 41 H 5.747913 9.430645 2.145212 9.840440 5.543511 42 H 1.081108 6.955349 5.101893 8.215265 3.150335 43 H 7.613959 1.080869 9.819714 2.944864 8.447341 44 H 3.136363 8.454997 6.215255 8.469765 1.081503 45 H 9.044546 2.724948 11.346302 2.164723 9.446260 46 H 7.336043 4.040426 8.864364 2.147547 6.972387 47 H 10.776127 5.063194 13.201705 3.407221 10.796902 48 H 9.409256 5.896260 11.158803 3.409051 8.732406 26 27 28 29 30 26 C 0.000000 27 C 2.415282 0.000000 28 C 1.384403 2.789044 0.000000 29 C 2.790848 1.385091 2.428816 0.000000 30 C 2.410765 2.409415 1.402797 1.401588 0.000000 31 C 3.715574 3.715080 2.451129 2.450624 1.427884 32 H 6.801266 6.145440 8.070639 7.523973 8.390436 33 H 5.736632 4.953509 6.839557 6.195193 7.040579 34 H 7.090410 6.511882 8.309806 7.820553 8.636134 35 H 6.226301 4.699620 7.170127 5.885860 7.027522 36 H 7.679607 6.375287 8.742272 7.615827 8.718073 37 H 6.497762 5.561779 7.598913 6.811588 7.739224 38 H 6.951238 5.271680 7.808466 6.351801 7.550788 39 H 8.811784 7.027919 9.701724 8.107072 9.391762 40 H 11.153400 10.249850 12.391715 11.581436 12.591927 41 H 11.220632 9.498155 12.158494 10.581065 11.871151 42 H 9.210006 8.519320 10.325833 9.712808 10.558308 43 H 2.913974 4.317358 4.247577 5.315795 5.289650 44 H 9.605278 8.104291 10.313725 8.925862 10.005275 45 H 1.084705 3.404827 2.130215 3.875450 3.387578 46 H 3.394026 1.083986 3.872961 2.145743 3.395510 47 H 2.145867 3.873723 1.084689 3.411623 2.160397 48 H 3.875696 2.147777 3.411736 1.084857 2.159069 31 32 33 34 35 31 C 0.000000 32 H 9.790500 0.000000 33 H 8.358632 3.246906 0.000000 34 H 9.997163 2.605113 1.778778 0.000000 35 H 8.269754 3.059379 4.261327 4.747980 0.000000 36 H 9.998072 2.496119 4.714248 4.527244 1.775994 37 H 9.048617 2.473780 4.847107 4.875635 1.773993 38 H 8.719287 4.031128 2.600540 3.458137 3.489907 39 H 10.542276 4.308345 4.540230 4.587041 3.527663 40 H 13.949578 4.506435 6.134057 4.630737 6.458615 41 H 13.017794 5.797790 6.606079 6.115669 5.549231 42 H 11.829975 4.894764 3.592208 2.544730 6.821181 43 H 6.622580 5.142823 4.649081 5.389962 5.923113 44 H 10.982574 6.959235 4.760223 5.187268 7.100736 45 H 4.579288 6.828275 5.931608 7.105279 6.686147 46 H 4.593385 5.584266 4.470785 6.008112 3.850503 47 H 2.675587 8.945380 7.725018 9.147408 8.186885 48 H 2.674710 8.056407 6.690504 8.346453 6.107429 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.991018 4.818843 0.000000 39 H 3.151014 4.692703 2.427962 0.000000 40 H 4.961938 6.164245 6.045881 4.950414 0.000000 41 H 4.513280 6.280135 4.775452 2.497672 4.300153 42 H 6.387486 7.163551 4.486357 5.330664 4.606898 43 H 6.812729 5.590356 6.652915 8.336451 9.353873 44 H 7.255016 8.321944 3.642970 4.675592 7.128145 45 H 7.983441 6.702588 7.472271 9.312863 11.187384 46 H 5.553020 4.960821 4.363244 6.011699 9.497609 47 H 9.724365 8.507990 8.837776 10.758471 13.292137 48 H 7.867546 7.230838 6.442799 8.085392 11.925859 41 42 43 44 45 41 H 0.000000 42 H 6.193049 0.000000 43 H 10.475904 7.622259 0.000000 44 H 5.820169 4.167840 9.261207 0.000000 45 H 11.654929 9.254835 2.252672 10.083172 0.000000 46 H 8.481196 7.961163 4.790969 7.348972 4.297853 47 H 13.208590 11.141792 4.695308 11.244993 2.452159 48 H 10.528374 10.115380 6.337582 8.891091 4.960275 46 47 48 46 H 0.000000 47 H 4.957646 0.000000 48 H 2.478256 4.307792 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762534 0.0625330 0.0595808 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6544766314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.001435 -0.001317 0.004771 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3276 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2833 2489. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75089679 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 -0.000359736 -0.000039376 -0.000008687 2 9 0.000156055 -0.000502861 0.000143047 3 9 0.000261581 0.000025188 0.000108924 4 8 -0.000040609 -0.000895778 0.000317421 5 7 -0.000060152 -0.000539946 -0.000187385 6 7 0.000028942 -0.000083296 0.000375675 7 7 -0.000087759 0.000234916 0.000349924 8 7 0.000176080 -0.000181808 -0.000067207 9 7 -0.000419570 -0.000135539 0.000227378 10 6 0.000131068 0.000133517 -0.000220399 11 6 -0.000012468 0.000251364 -0.000412393 12 6 0.000314295 0.000262440 -0.000094412 13 6 0.000051050 0.000240117 -0.000211460 14 6 -0.000029549 0.000139272 0.000017351 15 6 0.000487337 -0.000171139 -0.000069430 16 6 -0.000018059 0.000142012 -0.000167548 17 6 0.000183753 -0.000239074 0.000166231 18 6 -0.000186576 0.000186817 -0.000304242 19 6 -0.000003246 0.000024270 -0.000133185 20 6 -0.000038298 -0.000096162 0.000180536 21 6 0.000302403 0.000851966 -0.000516042 22 6 0.000094834 -0.000060488 0.000060727 23 6 -0.000335318 -0.000011929 -0.000190115 24 6 0.000138413 0.000042784 -0.000194354 25 6 -0.000622016 -0.000115339 0.000482996 26 6 -0.000186664 0.000158969 -0.000418813 27 6 -0.000185057 -0.000204126 0.000406678 28 6 -0.000364298 0.000053671 -0.000357416 29 6 0.000223721 -0.000133937 0.000566644 30 6 0.000023425 -0.000019424 0.000093608 31 6 0.000762467 0.000245546 -0.000387638 32 1 -0.000294988 -0.000187855 0.000329327 33 1 0.000011205 0.000026711 -0.000114594 34 1 0.000054837 0.000006260 -0.000064638 35 1 -0.000044048 0.000114377 0.000187057 36 1 -0.000159261 0.000057973 -0.000024244 37 1 0.000024419 -0.000050926 0.000027392 38 1 0.000084599 0.000349217 -0.000071967 39 1 0.000195377 0.000082696 0.000089424 40 1 0.000015990 0.000025346 -0.000067434 41 1 -0.000018193 -0.000000738 0.000101254 42 1 -0.000113296 0.000056172 0.000028148 43 1 -0.000052485 0.000007591 -0.000109996 44 1 -0.000041889 0.000014272 0.000073665 45 1 -0.000044430 -0.000061236 0.000096089 46 1 -0.000213854 -0.000066394 0.000066422 47 1 0.000094899 0.000060821 -0.000148012 48 1 0.000115066 0.000003087 0.000045695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895778 RMS 0.000239273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779921 RMS 0.000207960 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= -8.85D-05 DEPred=-1.21D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.5227D-01 4.1639D-01 Trust test= 7.34D-01 RLast= 1.39D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00373 0.00607 0.00690 0.00736 Eigenvalues --- 0.00978 0.01160 0.01271 0.01462 0.01692 Eigenvalues --- 0.01697 0.01697 0.01718 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 0.02708 0.03778 0.04712 Eigenvalues --- 0.04838 0.05121 0.05516 0.05609 0.05686 Eigenvalues --- 0.05848 0.06479 0.07380 0.09234 0.12767 Eigenvalues --- 0.14234 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16053 0.16142 0.16985 Eigenvalues --- 0.17162 0.18455 0.19097 0.21632 0.22116 Eigenvalues --- 0.22479 0.23009 0.23294 0.23626 0.23894 Eigenvalues --- 0.24103 0.24293 0.24691 0.24835 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25260 Eigenvalues --- 0.25891 0.26872 0.27611 0.29254 0.29497 Eigenvalues --- 0.29582 0.31277 0.32161 0.33293 0.34393 Eigenvalues --- 0.34443 0.34458 0.34495 0.34724 0.34868 Eigenvalues --- 0.35322 0.35392 0.35407 0.35455 0.35484 Eigenvalues --- 0.35517 0.35606 0.35800 0.35824 0.35871 Eigenvalues --- 0.35955 0.39837 0.41125 0.41675 0.42391 Eigenvalues --- 0.42921 0.42969 0.44697 0.45491 0.45865 Eigenvalues --- 0.46653 0.46738 0.47348 0.47608 0.47662 Eigenvalues --- 0.47975 0.48132 0.48315 0.49355 0.51895 Eigenvalues --- 0.52910 0.53325 0.55446 0.56919 0.59217 Eigenvalues --- 0.61499 0.64669 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.02527390D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.18771 0.20853 0.21144 0.39231 Iteration 1 RMS(Cart)= 0.02306038 RMS(Int)= 0.00016733 Iteration 2 RMS(Cart)= 0.00032689 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30173 -0.00011 0.00299 -0.00408 -0.00110 3.30063 R2 3.23167 0.00023 0.00276 -0.00310 -0.00034 3.23133 R3 2.55124 0.00026 0.00284 -0.00331 -0.00047 2.55077 R4 2.53159 -0.00028 -0.00342 0.00409 0.00066 2.53225 R5 2.65476 -0.00037 -0.00337 0.00347 0.00011 2.65487 R6 1.84515 0.00033 -0.00029 0.00049 0.00020 1.84535 R7 2.55070 -0.00018 -0.00048 -0.00019 -0.00067 2.55003 R8 2.73614 0.00046 -0.00174 0.00248 0.00074 2.73689 R9 2.53341 0.00026 0.00217 -0.00221 -0.00004 2.53337 R10 2.45447 -0.00040 -0.00299 0.00338 0.00039 2.45486 R11 2.60201 -0.00048 -0.00122 0.00067 -0.00055 2.60146 R12 2.49939 0.00026 0.00056 -0.00034 0.00022 2.49961 R13 2.50229 -0.00051 -0.00329 0.00312 -0.00017 2.50213 R14 2.55705 -0.00069 -0.00138 0.00094 -0.00044 2.55660 R15 2.19754 -0.00050 -0.00079 0.00075 -0.00005 2.19749 R16 2.94842 -0.00031 0.00166 -0.00381 -0.00215 2.94627 R17 2.92142 0.00029 0.00014 -0.00045 -0.00031 2.92111 R18 2.89876 -0.00039 -0.00059 0.00006 -0.00053 2.89823 R19 2.89124 -0.00034 -0.00042 -0.00011 -0.00054 2.89070 R20 2.84362 -0.00008 -0.00068 0.00037 -0.00031 2.84331 R21 2.06711 0.00048 0.00130 -0.00081 0.00050 2.06760 R22 2.06543 -0.00000 0.00021 -0.00014 0.00007 2.06550 R23 2.05937 -0.00008 0.00032 -0.00037 -0.00005 2.05931 R24 2.63667 -0.00004 -0.00114 0.00144 0.00030 2.63696 R25 2.63950 -0.00045 -0.00045 -0.00013 -0.00059 2.63891 R26 2.06203 -0.00012 -0.00043 0.00047 0.00004 2.06207 R27 2.06517 0.00014 0.00027 -0.00018 0.00009 2.06526 R28 2.06538 0.00006 0.00012 -0.00001 0.00011 2.06549 R29 2.61661 0.00006 -0.00052 0.00080 0.00028 2.61689 R30 2.62878 0.00006 -0.00065 0.00090 0.00025 2.62903 R31 2.04861 0.00009 0.00026 -0.00021 0.00006 2.04866 R32 2.59427 0.00009 -0.00037 0.00073 0.00036 2.59462 R33 2.77702 -0.00007 0.00011 -0.00037 -0.00026 2.77676 R34 2.62015 -0.00010 0.00053 -0.00090 -0.00037 2.61977 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 0.00035 -0.00044 -0.00009 2.04290 R39 2.04255 -0.00012 -0.00026 0.00006 -0.00020 2.04235 R40 2.65158 -0.00031 -0.00155 0.00148 -0.00006 2.65152 R41 2.65110 -0.00062 -0.00087 -0.00004 -0.00091 2.65019 R42 2.04374 -0.00004 -0.00013 -0.00004 -0.00018 2.04357 R43 2.61614 0.00011 -0.00010 0.00038 0.00028 2.61642 R44 2.04980 0.00011 0.00073 -0.00075 -0.00002 2.04978 R45 2.61744 0.00027 0.00003 0.00043 0.00046 2.61790 R46 2.04844 0.00014 0.00044 -0.00023 0.00021 2.04865 R47 2.65090 -0.00044 -0.00094 0.00039 -0.00055 2.65036 R48 2.04976 -0.00000 0.00023 -0.00032 -0.00009 2.04967 R49 2.64862 -0.00029 -0.00085 0.00060 -0.00024 2.64838 R50 2.05008 -0.00004 0.00023 -0.00042 -0.00019 2.04989 R51 2.69831 0.00039 0.00132 -0.00096 0.00035 2.69866 A1 1.56430 -0.00023 -0.00161 0.00138 -0.00023 1.56408 A2 1.86990 0.00024 0.00265 -0.00372 -0.00107 1.86883 A3 2.09630 0.00078 -0.00016 0.00076 0.00061 2.09691 A4 1.91193 -0.00056 -0.00153 0.00140 -0.00013 1.91180 A5 2.27391 -0.00022 0.00169 -0.00217 -0.00048 2.27343 A6 1.95495 0.00013 0.00210 -0.00276 -0.00066 1.95429 A7 1.79345 0.00006 0.00017 -0.00161 -0.00145 1.79200 A8 1.79189 -0.00018 0.00046 -0.00297 -0.00251 1.78938 A9 1.87441 -0.00000 0.00104 -0.00253 -0.00149 1.87293 A10 1.90520 -0.00010 0.00036 -0.00109 -0.00073 1.90447 A11 1.93109 0.00005 -0.00004 0.00027 0.00023 1.93132 A12 1.91760 0.00029 0.00129 -0.00092 0.00037 1.91797 A13 1.91076 -0.00054 -0.00422 0.00441 0.00020 1.91096 A14 1.92413 0.00030 0.00157 -0.00023 0.00134 1.92547 A15 1.94376 -0.00038 -0.00336 0.00329 -0.00006 1.94370 A16 1.96939 0.00026 -0.00056 -0.00001 -0.00056 1.96883 A17 1.85460 0.00004 0.00022 0.00012 0.00032 1.85493 A18 1.91988 0.00009 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A37 2.10893 -0.00000 0.00171 -0.00236 -0.00064 2.10829 A38 2.19154 -0.00017 -0.00142 0.00139 -0.00003 2.19152 A39 2.08257 0.00008 -0.00019 0.00049 0.00030 2.08287 A40 2.04227 0.00003 0.00002 -0.00002 0.00001 2.04228 A41 2.15834 -0.00012 0.00017 -0.00047 -0.00031 2.15804 A42 2.13426 -0.00001 -0.00044 0.00048 0.00005 2.13430 A43 2.05741 -0.00020 -0.00407 0.00458 0.00050 2.05792 A44 2.09148 0.00021 0.00451 -0.00506 -0.00054 2.09094 A45 2.00121 -0.00007 -0.00088 0.00097 0.00009 2.00131 A46 2.07844 -0.00031 -0.00238 0.00190 -0.00048 2.07797 A47 2.20352 0.00038 0.00326 -0.00288 0.00038 2.20390 A48 2.04830 0.00007 0.00083 -0.00083 0.00000 2.04830 A49 2.11033 0.00000 0.00069 -0.00085 -0.00015 2.11018 A50 2.12455 -0.00007 -0.00152 0.00167 0.00015 2.12471 A51 2.06617 0.00007 0.00137 -0.00151 -0.00014 2.06603 A52 2.12134 0.00001 0.00118 -0.00144 -0.00027 2.12108 A53 2.09567 -0.00008 -0.00255 0.00295 0.00040 2.09607 A54 1.92587 0.00050 0.00089 0.00072 0.00161 1.92748 A55 2.14374 -0.00013 -0.00025 0.00013 -0.00012 2.14363 A56 2.21351 -0.00037 -0.00061 -0.00089 -0.00149 2.21202 A57 1.92198 -0.00001 0.00057 -0.00051 0.00006 1.92205 A58 2.10695 0.00003 0.00129 -0.00176 -0.00047 2.10648 A59 2.25423 -0.00002 -0.00187 0.00227 0.00041 2.25464 A60 2.06903 -0.00001 0.00069 -0.00090 -0.00021 2.06882 A61 2.08427 0.00012 0.00130 -0.00134 -0.00003 2.08423 A62 2.12989 -0.00011 -0.00199 0.00224 0.00024 2.13013 A63 2.12317 0.00040 0.00216 -0.00134 0.00081 2.12398 A64 2.08658 -0.00030 -0.00241 0.00206 -0.00034 2.08623 A65 2.07344 -0.00011 0.00025 -0.00072 -0.00047 2.07297 A66 2.00159 0.00017 0.00002 0.00245 0.00246 2.00406 A67 2.12286 -0.00002 0.00051 -0.00155 -0.00103 2.12182 A68 2.15873 -0.00016 -0.00054 -0.00089 -0.00143 2.15730 A69 2.10909 0.00009 0.00001 0.00027 0.00028 2.10937 A70 2.10146 -0.00009 -0.00114 0.00111 -0.00002 2.10144 A71 2.07261 0.00000 0.00111 -0.00137 -0.00026 2.07235 A72 2.11042 -0.00006 -0.00146 0.00166 0.00021 2.11063 A73 2.07479 -0.00016 -0.00288 0.00289 0.00001 2.07480 A74 2.09797 0.00022 0.00434 -0.00456 -0.00022 2.09776 A75 2.09004 0.00018 0.00123 -0.00102 0.00021 2.09026 A76 2.09824 0.00010 0.00191 -0.00183 0.00008 2.09832 A77 2.09490 -0.00028 -0.00315 0.00285 -0.00029 2.09461 A78 2.08876 0.00030 0.00247 -0.00214 0.00033 2.08909 A79 2.10014 -0.00003 0.00058 -0.00068 -0.00010 2.10004 A80 2.09428 -0.00027 -0.00305 0.00282 -0.00023 2.09405 A81 2.09461 -0.00040 -0.00251 0.00195 -0.00056 2.09404 A82 2.09391 0.00016 0.00048 -0.00011 0.00037 2.09428 A83 2.09467 0.00024 0.00203 -0.00184 0.00019 2.09486 A84 3.14242 -0.00007 -0.00114 0.00030 -0.00084 3.14158 A85 3.14149 -0.00002 -0.00027 -0.00007 -0.00035 3.14114 D1 0.00684 0.00000 -0.00040 0.00023 -0.00017 0.00667 D2 3.11942 0.00005 0.00400 -0.00192 0.00207 3.12149 D3 -0.00495 0.00001 0.00068 -0.00098 -0.00030 -0.00526 D4 3.13109 -0.00000 0.00053 -0.00098 -0.00045 3.13064 D5 -2.80000 -0.00025 0.00785 -0.00906 -0.00121 -2.80121 D6 -0.72177 0.00004 0.01018 -0.01221 -0.00202 -0.72380 D7 1.39863 0.00038 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0.00026 -0.00022 3.14091 D26 0.00965 -0.00004 -0.00093 0.00117 0.00025 0.00989 D27 3.13975 0.00004 0.00296 -0.00278 0.00018 3.13992 D28 -0.00809 -0.00004 -0.00035 0.00012 -0.00023 -0.00832 D29 3.13726 0.00005 0.00159 -0.00147 0.00012 3.13739 D30 -0.92148 0.00004 0.00121 0.00711 0.00832 -0.91316 D31 1.24770 0.00005 -0.00249 0.01038 0.00789 1.25559 D32 -2.98787 0.00012 -0.00105 0.00915 0.00810 -2.97977 D33 -2.99173 -0.00000 -0.00055 0.01040 0.00986 -2.98187 D34 -0.82255 0.00001 -0.00424 0.01367 0.00942 -0.81312 D35 1.22506 0.00008 -0.00281 0.01244 0.00964 1.23470 D36 1.17603 -0.00021 -0.00062 0.00846 0.00784 1.18387 D37 -2.93797 -0.00020 -0.00432 0.01172 0.00740 -2.93057 D38 -0.89036 -0.00013 -0.00288 0.01050 0.00761 -0.88275 D39 1.15233 0.00040 0.01117 0.01389 0.02506 1.17739 D40 -0.93062 0.00011 0.01118 0.01261 0.02379 -0.90683 D41 -3.03198 0.00021 0.01182 0.01219 0.02401 -3.00797 D42 -3.07967 0.00050 0.01339 0.00965 0.02304 -3.05663 D43 1.12056 0.00021 0.01340 0.00837 0.02178 1.14234 D44 -0.98080 0.00032 0.01404 0.00796 0.02200 -0.95880 D45 -0.97229 0.00021 0.00999 0.01440 0.02439 -0.94790 D46 -3.05525 -0.00008 0.01000 0.01312 0.02312 -3.03212 D47 1.12658 0.00002 0.01063 0.01271 0.02334 1.14993 D48 -3.07825 -0.00048 -0.01233 -0.01552 -0.02785 -3.10611 D49 0.06318 -0.00032 -0.00662 -0.01753 -0.02415 0.03903 D50 1.14242 -0.00017 -0.01099 -0.01530 -0.02629 1.11613 D51 -1.99933 -0.00001 -0.00527 -0.01732 -0.02259 -2.02192 D52 -0.96905 -0.00037 -0.01087 -0.01686 -0.02773 -0.99678 D53 2.17239 -0.00021 -0.00516 -0.01887 -0.02403 2.14836 D54 1.12521 0.00007 0.00106 -0.00310 -0.00205 1.12316 D55 -0.97832 0.00012 0.00281 -0.00483 -0.00203 -0.98034 D56 -3.06604 0.00007 0.00018 -0.00224 -0.00206 -3.06810 D57 -1.07163 -0.00005 0.00460 -0.00591 -0.00130 -1.07293 D58 3.10803 0.00001 0.00635 -0.00763 -0.00128 3.10675 D59 1.02030 -0.00005 0.00372 -0.00504 -0.00131 1.01899 D60 -3.11893 -0.00005 0.00137 -0.00303 -0.00166 -3.12059 D61 1.06072 0.00000 0.00312 -0.00476 -0.00164 1.05909 D62 -1.02700 -0.00006 0.00049 -0.00216 -0.00167 -1.02867 D63 1.93013 0.00010 0.00385 -0.00737 -0.00353 1.92660 D64 -1.24415 0.00016 0.00883 -0.00982 -0.00099 -1.24514 D65 -2.17083 -0.00015 -0.00135 -0.00264 -0.00399 -2.17483 D66 0.93807 -0.00008 0.00363 -0.00509 -0.00146 0.93661 D67 -0.10675 -0.00005 0.00307 -0.00684 -0.00377 -0.11052 D68 3.00215 0.00002 0.00805 -0.00929 -0.00124 3.00092 D69 0.00043 -0.00021 0.00080 -0.00349 -0.00269 -0.00226 D70 3.13949 0.00005 0.00346 -0.00219 0.00127 3.14075 D71 -3.14101 -0.00037 -0.00469 -0.00156 -0.00624 3.13593 D72 -0.00196 -0.00010 -0.00203 -0.00025 -0.00228 -0.00424 D73 -3.14035 -0.00003 -0.00355 0.00294 -0.00062 -3.14097 D74 0.01016 -0.00011 -0.00456 0.00319 -0.00138 0.00878 D75 0.00110 0.00012 0.00178 0.00105 0.00284 0.00394 D76 -3.13157 0.00004 0.00077 0.00131 0.00208 -3.12950 D77 3.14039 0.00027 0.00340 0.00080 0.00419 -3.13860 D78 -0.00012 0.00022 0.00271 0.00053 0.00324 0.00311 D79 0.00129 0.00002 0.00079 -0.00048 0.00032 0.00160 D80 -3.13923 -0.00004 0.00010 -0.00074 -0.00064 -3.13987 D81 0.00034 -0.00005 -0.00036 -0.00108 -0.00144 -0.00110 D82 -3.13963 -0.00006 -0.00135 0.00042 -0.00093 -3.14056 D83 3.13285 0.00002 0.00064 -0.00129 -0.00066 3.13219 D84 -0.00713 0.00002 -0.00035 0.00021 -0.00015 -0.00728 D85 0.00243 -0.00003 -0.00084 0.00155 0.00071 0.00314 D86 -3.13301 -0.00001 -0.00069 0.00157 0.00088 -3.13213 D87 3.13840 -0.00001 -0.00083 0.00081 -0.00002 3.13838 D88 0.00296 0.00001 -0.00068 0.00083 0.00015 0.00311 D89 -3.03111 -0.00002 0.00448 -0.00776 -0.00328 -3.03439 D90 0.11061 -0.00002 0.00514 -0.00862 -0.00348 0.10714 D91 0.11634 -0.00004 0.00446 -0.00698 -0.00252 0.11382 D92 -3.02512 -0.00004 0.00512 -0.00784 -0.00272 -3.02784 D93 -3.14153 -0.00001 -0.00001 -0.00039 -0.00040 3.14125 D94 0.00031 0.00006 0.00078 0.00046 0.00124 0.00155 D95 -0.00102 0.00005 0.00069 -0.00013 0.00056 -0.00046 D96 3.14081 0.00011 0.00148 0.00073 0.00221 -3.14017 D97 3.14075 0.00003 -0.00019 0.00115 0.00096 -3.14147 D98 -0.00109 -0.00004 -0.00099 0.00029 -0.00070 -0.00179 D99 -0.00243 0.00003 0.00079 -0.00033 0.00046 -0.00198 D100 3.13892 -0.00004 -0.00001 -0.00119 -0.00121 3.13771 D101 -3.13635 0.00000 0.00103 -0.00124 -0.00021 -3.13656 D102 0.01287 0.00001 0.00218 -0.00246 -0.00028 0.01260 D103 0.00512 0.00000 0.00037 -0.00039 -0.00002 0.00510 D104 -3.12884 0.00001 0.00153 -0.00161 -0.00008 -3.12893 D105 3.13769 -0.00001 -0.00124 0.00137 0.00013 3.13783 D106 -0.00189 -0.00001 -0.00130 0.00146 0.00016 -0.00173 D107 -0.00377 -0.00001 -0.00060 0.00054 -0.00006 -0.00383 D108 3.13982 -0.00001 -0.00067 0.00063 -0.00003 3.13979 D109 -0.00300 0.00000 0.00015 -0.00008 0.00006 -0.00294 D110 -3.14060 0.00000 0.00037 -0.00032 0.00005 -3.14056 D111 3.13108 -0.00000 -0.00100 0.00113 0.00013 3.13121 D112 -0.00652 -0.00000 -0.00078 0.00089 0.00011 -0.00641 D113 0.00034 0.00001 0.00031 -0.00022 0.00009 0.00044 D114 -3.13966 0.00000 0.00015 -0.00023 -0.00007 -3.13973 D115 3.13990 0.00000 0.00036 -0.00030 0.00007 3.13997 D116 -0.00010 -0.00000 0.00021 -0.00031 -0.00010 -0.00019 D117 -0.00052 -0.00000 -0.00044 0.00041 -0.00003 -0.00055 D118 -3.14055 -0.00000 -0.00032 0.00046 0.00014 -3.14042 D119 3.13709 -0.00000 -0.00066 0.00064 -0.00001 3.13708 D120 -0.00294 -0.00000 -0.00054 0.00069 0.00015 -0.00279 D121 0.00184 0.00000 0.00022 -0.00026 -0.00005 0.00179 D122 -3.14131 -0.00000 0.00010 -0.00031 -0.00021 -3.14153 D123 -3.14134 0.00001 0.00037 -0.00026 0.00011 -3.14123 D124 -0.00131 0.00000 0.00025 -0.00030 -0.00005 -0.00136 Item Value Threshold Converged? Maximum Force 0.000780 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.159298 0.000006 NO RMS Displacement 0.023015 0.000004 NO Predicted change in Energy=-5.165036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747401 -1.696171 2.565321 2 9 0 -3.550403 -1.129562 1.737962 3 9 0 -7.012503 -1.082880 -1.403383 4 8 0 -0.867829 0.267476 -1.274829 5 7 0 -2.122503 2.033878 0.707981 6 7 0 1.550112 -1.021221 0.229413 7 7 0 -1.833232 2.729003 -0.411865 8 7 0 -3.515211 3.722154 0.713814 9 7 0 8.656394 0.944374 -1.650408 10 6 0 -1.552342 -0.215754 -0.147148 11 6 0 -0.884701 -1.565219 0.257812 12 6 0 -1.414677 0.805704 1.004859 13 6 0 -3.031786 -0.454422 -0.473423 14 6 0 -0.800399 -2.524138 -0.931025 15 6 0 0.478075 -1.381526 0.868520 16 6 0 -3.958005 -0.895023 0.472720 17 6 0 -3.520697 -0.238529 -1.763552 18 6 0 2.649206 -0.967126 1.056566 19 6 0 -5.296379 -1.113652 0.192328 20 6 0 -4.855893 -0.443617 -2.096248 21 6 0 -3.127725 2.634021 1.361099 22 6 0 2.398755 -1.300264 2.364796 23 6 0 -5.722014 -0.878485 -1.105913 24 6 0 3.946241 -0.565760 0.494666 25 6 0 -2.696944 3.729652 -0.363548 26 6 0 5.125125 -0.613316 1.254089 27 6 0 4.016623 -0.122596 -0.834029 28 6 0 6.337230 -0.225340 0.708879 29 6 0 5.223428 0.266941 -1.391735 30 6 0 6.392555 0.218311 -0.620460 31 6 0 7.640372 0.618286 -1.188228 32 1 0 -1.528008 -2.007864 1.024194 33 1 0 -0.355872 1.040752 1.140384 34 1 0 -1.815663 0.412120 1.938581 35 1 0 -0.146374 -2.116506 -1.703558 36 1 0 -1.790973 -2.692647 -1.360883 37 1 0 -0.398501 -3.487254 -0.606136 38 1 0 -1.058799 1.223016 -1.338515 39 1 0 -2.821133 0.093132 -2.522432 40 1 0 -5.977760 -1.454901 0.962492 41 1 0 -5.222123 -0.273026 -3.102280 42 1 0 -3.530579 2.256603 2.290588 43 1 0 3.078763 -1.328773 3.204335 44 1 0 -2.728498 4.488037 -1.133809 45 1 0 5.103073 -0.962878 2.280677 46 1 0 3.107085 -0.086779 -1.422862 47 1 0 7.242420 -0.267169 1.304971 48 1 0 5.266268 0.609753 -2.420004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413241 0.000000 3 F 8.737440 4.675079 0.000000 4 O 4.605609 4.269055 6.292616 0.000000 5 N 5.059578 3.620374 6.171235 2.936991 0.000000 6 N 2.560541 5.320030 8.717122 3.125688 4.801121 7 N 5.924987 4.739088 6.506797 2.781335 1.349419 8 N 7.138361 4.958756 6.308877 4.785200 2.188595 9 N 9.343287 12.836984 15.801428 9.555630 11.087544 10 C 3.852005 2.894984 5.669514 1.404897 2.473292 11 C 2.829400 3.080034 6.367274 2.389152 3.832532 12 C 3.656365 2.973890 6.379815 2.405350 1.448297 13 C 5.005813 2.369600 4.135928 2.417871 2.900715 14 C 3.912243 4.078095 6.394575 2.813514 5.020937 15 C 1.746617 4.128929 7.833230 3.020697 4.295784 16 C 5.211685 1.349809 3.589570 3.735575 3.464516 17 C 6.251441 3.613229 3.610452 2.744558 3.636929 18 C 2.534701 6.239058 9.970625 4.396496 5.647720 19 C 6.519026 2.331881 2.343571 4.865400 4.499592 20 C 7.395676 4.108040 2.353654 4.133405 4.633908 21 C 5.934419 3.805948 6.045595 4.201879 1.340600 22 C 1.709948 5.984525 10.139931 5.135684 5.856903 23 C 7.483308 3.586999 1.340011 4.990478 4.972780 24 C 3.974672 7.619930 11.133916 5.196216 6.605548 25 C 7.062672 5.362527 6.547196 4.020293 2.086578 26 C 4.696421 8.704334 12.434013 6.564047 7.735243 27 C 4.971873 8.055371 11.085483 4.919790 6.687080 28 C 6.070906 9.982080 13.542984 7.489382 8.756206 29 C 6.288634 9.419413 12.310165 6.092379 7.841784 30 C 6.758861 10.307344 13.490799 7.289979 8.807227 31 C 8.182841 11.698333 14.752864 8.515870 10.045558 32 H 2.765812 2.317534 6.068641 3.301290 4.097449 33 H 3.276951 3.907991 7.435812 2.587143 2.072258 34 H 3.377424 2.329453 6.356956 3.353404 2.058792 35 H 4.381648 4.940196 6.949979 2.527386 5.190982 36 H 4.780312 3.891230 5.464204 3.101923 5.170120 37 H 3.818273 4.581266 7.082489 3.842580 5.931440 38 H 5.198456 4.605152 6.384979 0.976515 2.444812 39 H 6.466936 4.491968 4.494759 2.324286 3.832772 40 H 6.917736 2.568903 2.608919 5.838115 5.205705 41 H 8.353578 5.191941 2.597609 4.753062 5.426559 42 H 5.831039 3.431020 6.076296 4.874328 2.130007 43 H 2.445111 6.792332 11.096179 6.179523 6.677752 44 H 8.000616 6.362390 7.032815 4.614662 3.127669 45 H 4.426129 8.672080 12.663882 7.057412 7.978901 46 H 4.905492 7.443142 10.168514 3.993414 6.032103 47 H 6.768736 10.835877 14.532839 8.527447 9.661935 48 H 7.112728 9.901898 12.436508 6.249457 8.149009 6 7 8 9 10 6 N 0.000000 7 N 5.091408 0.000000 8 N 6.956419 2.254453 0.000000 9 N 7.608977 10.712195 12.706438 0.000000 10 C 3.227352 2.969944 4.483440 10.383833 0.000000 11 C 2.495007 4.448429 5.923161 10.048475 1.559100 12 C 3.567765 2.425154 3.605917 10.416148 1.545783 13 C 4.670014 3.402134 4.368870 11.830277 1.533679 14 C 3.021635 5.378825 7.006559 10.098466 2.551180 15 C 1.299054 4.886509 6.482115 8.867903 2.552097 16 C 5.514933 4.293101 4.644623 12.923394 2.575433 17 C 5.504327 3.671627 4.671657 12.234933 2.547096 18 C 1.376632 5.992488 7.752862 6.860601 4.434692 19 C 6.847216 5.208112 5.179722 14.223607 3.865136 20 C 6.839534 4.694587 5.200724 13.590702 3.842442 21 C 6.043483 2.197302 1.324068 12.279639 3.588574 22 C 2.314718 6.469509 7.932554 7.766486 4.805954 23 C 7.395085 5.349607 5.417311 14.503720 4.329504 24 C 2.453413 6.714131 8.608571 5.391418 5.546967 25 C 6.399991 1.322736 1.352896 11.760614 4.113778 26 C 3.741265 7.897166 9.682129 4.830358 6.834478 27 C 2.832333 6.521552 8.596886 4.830359 5.611939 28 C 4.876455 8.760174 10.613828 3.508987 7.935882 29 C 4.216720 7.537794 9.629935 3.508715 6.906016 30 C 5.070303 8.602945 10.593443 2.590932 7.970811 31 C 6.464437 9.736890 11.734513 1.162860 9.288997 32 H 3.328659 4.959167 6.072760 10.935779 2.141095 33 H 2.952013 2.728050 4.165730 9.434974 2.160576 34 H 4.037842 3.300432 3.917249 11.082785 2.194043 35 H 2.795370 5.290833 7.161194 9.319900 2.830551 36 H 4.060241 5.504244 6.958954 11.066130 2.768591 37 H 3.252161 6.382636 7.964404 10.135134 3.499248 38 H 3.781722 1.930394 4.060998 9.724191 1.932098 39 H 5.284148 3.518275 4.911704 11.542039 2.710575 40 H 7.575906 6.047398 5.738283 15.057963 4.727696 41 H 7.584402 5.266413 5.782525 14.007256 4.712046 42 H 6.387958 3.226051 2.152741 12.875391 3.996064 43 H 3.358798 7.325990 8.671508 7.736000 5.823949 44 H 7.107517 2.101643 2.149233 11.934830 4.947978 45 H 4.103001 8.306148 9.933751 5.631796 7.123699 46 H 2.455068 5.775593 7.932728 5.648883 4.832634 47 H 5.841899 9.710408 11.488724 3.493054 8.913985 48 H 4.846576 7.676375 9.829661 3.492450 7.234693 11 12 13 14 15 11 C 0.000000 12 C 2.541698 0.000000 13 C 2.525579 2.527504 0.000000 14 C 1.529695 3.900363 3.077696 0.000000 15 C 1.504615 2.895699 3.870330 2.485642 0.000000 16 C 3.152863 3.105505 1.395420 3.820339 4.480194 17 C 3.576939 3.631782 1.396451 3.649264 4.921830 18 C 3.672087 4.434044 5.905709 4.274877 2.218310 19 C 4.435211 4.405876 2.450753 4.844092 5.820078 20 C 4.750785 4.797878 2.441525 4.704609 6.174199 21 C 4.886923 2.530650 3.593488 6.105480 5.419322 22 C 3.910328 4.563638 6.185605 4.753408 2.436074 23 C 5.072568 5.083798 2.795925 5.192403 6.526295 24 C 4.938929 5.557036 7.045740 5.329018 3.582376 25 C 5.630805 3.473646 4.198889 6.559634 6.141895 26 C 6.165768 6.696622 8.339349 6.598318 4.725874 27 C 5.224582 5.808810 7.065424 5.383355 4.123700 28 C 7.359010 7.825773 9.446098 7.675904 5.974274 29 C 6.586886 7.078020 8.337399 6.654988 5.508591 30 C 7.543925 7.996222 9.449465 7.704289 6.305364 31 C 8.918273 9.318726 10.749725 9.010416 7.715436 32 H 1.094129 2.815916 2.630092 2.149147 2.107345 33 H 2.801728 1.093016 3.464164 4.146900 2.576200 34 H 2.757090 1.089741 2.836831 4.229304 3.102165 35 H 2.167029 4.181318 3.549839 1.091201 2.746946 36 H 2.170852 4.239904 2.708662 1.092891 3.440618 37 H 2.162641 4.696531 4.018691 1.093008 2.716079 38 H 3.217581 2.406699 2.730359 3.778093 3.743878 39 H 3.772221 3.863632 2.131344 3.669611 4.955596 40 H 5.142761 5.092530 3.426598 5.615492 6.456936 41 H 5.636773 5.703411 3.426569 5.416041 7.034791 42 H 5.073379 2.869713 3.903615 6.378727 5.597103 43 H 4.944386 5.439181 7.185346 5.794652 3.496054 44 H 6.479051 4.456411 4.995597 7.275251 6.981632 45 H 6.348877 6.872893 8.603460 6.899533 4.853871 46 H 4.576551 5.209289 6.222727 4.631529 3.720013 47 H 8.296480 8.728485 10.428665 8.647573 6.869399 48 H 7.052349 7.510200 8.589490 6.988761 6.140552 16 17 18 19 20 16 C 0.000000 17 C 2.371315 0.000000 18 C 6.633348 6.822875 0.000000 19 C 1.384797 2.782867 7.993791 0.000000 20 C 2.758545 1.391221 8.157255 2.424985 0.000000 21 C 3.732658 4.262560 6.814245 4.484879 4.940817 22 C 6.644739 7.294549 1.373015 7.998095 8.559478 23 C 2.367295 2.384917 8.646473 1.386325 1.385655 24 C 7.911131 7.807803 1.469397 9.263780 9.176345 25 C 4.865926 4.287778 7.256567 5.524821 5.007942 26 C 9.121027 9.164980 2.508859 10.487393 10.529685 27 C 8.117815 7.595304 2.481413 9.421656 8.967597 28 C 10.319695 10.163258 3.777917 11.678903 11.541334 29 C 9.440607 8.766611 3.760814 10.727611 10.128867 30 C 10.467504 9.989391 4.269700 11.792622 11.364140 31 C 11.814025 11.208683 5.697751 13.124978 12.574131 32 H 2.728996 3.856537 4.305032 3.961342 4.822742 33 H 4.143472 4.481687 3.615120 5.472557 5.738408 34 H 2.906372 4.127501 4.755558 4.182435 5.123975 35 H 4.555956 3.862182 4.093242 5.578767 5.013215 36 H 3.359997 3.029320 5.341973 4.146511 3.872031 37 H 4.533615 4.652089 4.290004 5.500977 5.599331 38 H 4.021450 2.894428 4.927721 5.075488 4.215418 39 H 3.352591 1.084107 6.622536 3.866922 2.147087 40 H 2.152383 3.866269 8.641257 1.083460 3.411330 41 H 3.842591 2.165234 8.929479 3.400971 1.084125 42 H 3.663344 4.760445 7.078487 4.345039 5.319021 43 H 7.560817 8.331950 2.219959 8.902891 9.583238 44 H 5.750648 4.833692 7.967198 6.303298 5.456492 45 H 9.239938 9.552480 2.742249 10.608136 10.890735 46 H 7.359483 6.638268 2.670623 8.618673 7.999363 47 H 11.248838 11.192021 4.652877 12.616496 12.568556 48 H 9.783630 8.852189 4.628402 11.016529 10.181972 21 22 23 24 25 21 C 0.000000 22 C 6.857696 0.000000 23 C 5.015394 8.841414 0.000000 24 C 7.812189 2.536059 9.804835 0.000000 25 C 2.088154 7.662249 5.562111 7.957323 0.000000 26 C 8.869396 3.023022 11.104069 1.403123 9.091913 27 C 7.966131 3.773178 9.771711 1.402418 7.754557 28 C 9.908921 4.405577 12.212511 2.424583 9.920099 29 C 9.106203 4.954436 11.008923 2.425511 8.705161 30 C 10.019879 5.212318 12.173800 2.800487 9.747539 31 C 11.247852 6.616597 13.446205 4.228558 10.826854 32 H 4.921351 4.209202 4.837616 5.685725 6.017585 33 H 3.204745 3.816741 6.125749 4.637457 3.869446 34 H 2.644208 4.568943 5.118024 6.020023 4.133094 35 H 6.391251 4.867796 5.742615 4.897602 6.517560 36 H 6.129395 5.776957 4.336966 6.393930 6.562117 37 H 6.984891 4.629687 5.949391 5.350110 7.577956 38 H 3.682296 5.660047 5.120155 5.622339 3.149174 39 H 4.651014 7.285175 3.371302 7.438707 4.230896 40 H 5.000087 8.494491 2.162397 9.974730 6.277080 41 H 5.723564 9.435143 2.145216 9.853051 5.467963 42 H 1.081058 6.914753 5.115407 8.191087 3.147898 43 H 7.590900 1.080763 9.809927 2.945677 8.466182 44 H 3.133898 8.487248 6.145036 8.529063 1.081408 45 H 9.029361 2.726581 11.342778 2.164671 9.479031 46 H 7.350242 4.039880 8.870189 2.147211 7.026666 47 H 10.768471 5.064741 13.200856 3.407425 10.842023 48 H 9.426215 5.896194 11.166200 3.408754 8.796335 26 27 28 29 30 26 C 0.000000 27 C 2.414501 0.000000 28 C 1.384550 2.788608 0.000000 29 C 2.790144 1.385335 2.428060 0.000000 30 C 2.410791 2.409747 1.402508 1.401460 0.000000 31 C 3.715942 3.715631 2.451306 2.450811 1.428071 32 H 6.801603 6.144116 8.070861 7.522855 8.390236 33 H 5.726273 4.936638 6.825452 6.175678 7.022695 34 H 7.049439 6.479880 8.269715 7.788510 8.600064 35 H 6.228640 4.697053 7.171715 5.883267 7.027238 36 H 7.680762 6.372669 8.742952 7.613274 8.717341 37 H 6.498492 5.555733 7.598646 6.805676 7.736269 38 H 6.952311 5.274949 7.809661 6.354785 7.552994 39 H 8.826335 7.046428 9.716913 8.125493 9.408784 40 H 11.138553 10.241593 12.378818 11.574703 12.582928 41 H 11.232066 9.514307 12.171518 10.598447 11.887035 42 H 9.177798 8.507883 10.297354 9.703139 10.540276 43 H 2.915979 4.317733 4.249996 5.316931 5.291856 44 H 9.664639 8.175846 10.382622 9.006514 10.084032 45 H 1.084695 3.404092 2.130177 3.874733 3.387413 46 H 3.393493 1.084097 3.872642 2.145925 3.395768 47 H 2.146007 3.873240 1.084640 3.410840 2.159917 48 H 3.874891 2.147852 3.410902 1.084755 2.158729 31 32 33 34 35 31 C 0.000000 32 H 9.790335 0.000000 33 H 8.339114 3.268251 0.000000 34 H 9.961729 2.602916 1.778563 0.000000 35 H 8.269103 3.059631 4.254430 4.737684 0.000000 36 H 9.997117 2.495329 4.717427 4.530634 1.775970 37 H 9.045317 2.474340 4.853349 4.867140 1.773937 38 H 8.721459 4.030029 2.583073 3.459733 3.481119 39 H 10.559307 4.320290 4.515718 4.584032 3.564742 40 H 13.941923 4.484403 6.153500 4.664929 6.445976 41 H 13.034639 5.803786 6.588370 6.122391 5.578357 42 H 11.814245 4.878496 3.588876 2.543022 6.821300 43 H 6.625249 5.141646 4.655240 5.346798 5.925322 44 H 11.067583 6.949451 4.762885 5.185165 7.114209 45 H 4.579440 6.829494 5.925781 7.062334 6.690418 46 H 4.593784 5.582360 4.453496 5.981777 3.844943 47 H 2.675526 8.945908 7.711795 9.105590 8.189358 48 H 2.674643 8.054602 6.668626 8.318057 6.102662 36 37 38 39 40 36 H 0.000000 37 H 1.772012 0.000000 38 H 3.983591 4.812382 0.000000 39 H 3.189198 4.728689 2.405020 0.000000 40 H 4.945632 6.141595 6.054920 4.950293 0.000000 41 H 4.545307 6.311049 4.762592 2.497008 4.300022 42 H 6.391756 7.154916 4.510919 5.324386 4.639806 43 H 6.812907 5.591966 6.653460 8.344246 9.330722 44 H 7.245186 8.325418 3.672895 4.609994 7.090183 45 H 7.986297 6.706227 7.472975 9.326203 11.169806 46 H 5.548457 4.951708 4.367753 6.032014 9.491896 47 H 9.725838 8.509110 8.838490 10.772833 13.277845 48 H 7.863348 7.222547 6.446098 8.104532 11.921923 41 42 43 44 45 41 H 0.000000 42 H 6.192203 0.000000 43 H 10.478201 7.574513 0.000000 44 H 5.723702 4.165228 9.294032 0.000000 45 H 11.664554 9.214396 2.254962 10.134332 0.000000 46 H 8.498874 7.958627 4.791065 7.420682 4.297409 47 H 13.220769 11.108482 4.697938 11.312772 2.452105 48 H 10.547566 10.113669 6.338474 8.978399 4.959456 46 47 48 46 H 0.000000 47 H 4.957278 0.000000 48 H 2.478208 4.306926 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2774897 0.0624751 0.0595457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4404357072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.001333 -0.002378 0.000376 Rot= 1.000000 -0.000020 0.000107 0.000013 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1642 1447. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3378 2963. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75090852 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 -0.000247466 -0.000054337 0.000040963 2 9 0.000274339 0.000189703 0.000338936 3 9 0.000483162 0.000094474 0.000154220 4 8 -0.000131244 0.000591703 0.000179041 5 7 -0.000005312 -0.000641110 0.000081003 6 7 -0.000281396 -0.000271674 0.000523021 7 7 -0.000113137 0.000223026 0.000475438 8 7 0.000716633 -0.000849813 -0.000254627 9 7 -0.000399744 -0.000130111 0.000176465 10 6 0.000291751 0.000034166 -0.000167467 11 6 0.000167882 -0.000255007 -0.000136563 12 6 -0.000499543 0.000381257 -0.000100639 13 6 0.000053008 -0.000185324 -0.000108709 14 6 -0.000043706 0.000006015 -0.000138310 15 6 0.000390728 -0.000059896 -0.000306952 16 6 -0.000091992 0.000033105 -0.000323333 17 6 -0.000056841 0.000004335 -0.000017306 18 6 -0.000065169 0.000244249 -0.000001034 19 6 0.000228194 0.000060978 0.000017751 20 6 0.000146842 -0.000061586 0.000187358 21 6 -0.000003041 0.000495514 0.000299160 22 6 0.000232086 -0.000024416 -0.000030022 23 6 -0.000714996 -0.000088873 -0.000336218 24 6 0.000277054 -0.000024820 0.000010559 25 6 -0.000247807 0.000640865 -0.000589676 26 6 -0.000057037 0.000147412 -0.000332628 27 6 -0.000057729 0.000007290 -0.000104006 28 6 -0.000412903 -0.000047597 -0.000098980 29 6 0.000027741 -0.000164354 0.000543868 30 6 0.000028476 0.000031277 -0.000119768 31 6 0.000632521 0.000208427 -0.000234865 32 1 0.000091042 -0.000089852 0.000090984 33 1 0.000020403 -0.000124507 -0.000067645 34 1 -0.000273816 -0.000167678 0.000159985 35 1 -0.000061261 0.000106767 0.000215704 36 1 -0.000163239 0.000060225 -0.000038721 37 1 -0.000026304 -0.000033610 0.000027076 38 1 -0.000152048 -0.000197396 -0.000158371 39 1 0.000146246 -0.000020416 0.000097480 40 1 -0.000011256 0.000000407 -0.000046903 41 1 -0.000062431 -0.000009890 0.000047819 42 1 -0.000078233 -0.000075957 0.000074402 43 1 0.000059353 -0.000010552 -0.000093778 44 1 -0.000012775 0.000083338 -0.000033623 45 1 -0.000055330 -0.000060488 0.000116999 46 1 -0.000134950 -0.000063926 0.000101111 47 1 0.000102150 0.000042464 -0.000090619 48 1 0.000091095 0.000026194 -0.000028581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849813 RMS 0.000242347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738023 RMS 0.000169922 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.17D-05 DEPred=-5.17D-05 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.00D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00325 0.00388 0.00672 0.00700 0.00871 Eigenvalues --- 0.00965 0.01160 0.01268 0.01496 0.01684 Eigenvalues --- 0.01697 0.01698 0.01729 0.01793 0.01822 Eigenvalues --- 0.01986 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02269 Eigenvalues --- 0.02270 0.02282 0.02350 0.02411 0.02505 Eigenvalues --- 0.02555 0.02572 0.02903 0.03840 0.04782 Eigenvalues --- 0.04842 0.05098 0.05512 0.05613 0.05685 Eigenvalues --- 0.05848 0.06691 0.07392 0.09332 0.12794 Eigenvalues --- 0.14524 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16049 0.16143 0.16961 Eigenvalues --- 0.17268 0.18778 0.19003 0.21972 0.22319 Eigenvalues --- 0.22569 0.22995 0.23242 0.23613 0.23947 Eigenvalues --- 0.24060 0.24278 0.24809 0.24885 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25151 0.25291 Eigenvalues --- 0.26302 0.27215 0.27792 0.29285 0.29559 Eigenvalues --- 0.29802 0.31450 0.32365 0.33459 0.34358 Eigenvalues --- 0.34436 0.34452 0.34541 0.34805 0.35020 Eigenvalues --- 0.35353 0.35387 0.35408 0.35450 0.35483 Eigenvalues --- 0.35513 0.35604 0.35794 0.35835 0.35920 Eigenvalues --- 0.35952 0.39801 0.41137 0.41678 0.42395 Eigenvalues --- 0.42943 0.43056 0.44567 0.45564 0.45729 Eigenvalues --- 0.46502 0.46727 0.47287 0.47607 0.47637 Eigenvalues --- 0.48087 0.48136 0.48301 0.49130 0.52172 Eigenvalues --- 0.52954 0.53344 0.55301 0.56997 0.59175 Eigenvalues --- 0.61442 0.64847 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.74999668D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40245 0.42722 0.16924 0.05678 -0.05569 Iteration 1 RMS(Cart)= 0.02015124 RMS(Int)= 0.00008121 Iteration 2 RMS(Cart)= 0.00015702 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30063 0.00007 0.00064 -0.00009 0.00055 3.30118 R2 3.23133 0.00036 0.00007 0.00086 0.00093 3.23227 R3 2.55077 0.00037 0.00014 0.00062 0.00075 2.55152 R4 2.53225 -0.00051 -0.00026 -0.00067 -0.00093 2.53133 R5 2.65487 -0.00002 0.00032 -0.00096 -0.00064 2.65423 R6 1.84535 -0.00015 -0.00006 -0.00002 -0.00008 1.84527 R7 2.55003 0.00029 0.00081 -0.00069 0.00012 2.55015 R8 2.73689 -0.00023 -0.00031 -0.00005 -0.00036 2.73652 R9 2.53337 -0.00006 -0.00025 0.00061 0.00036 2.53373 R10 2.45486 -0.00052 -0.00005 -0.00079 -0.00084 2.45402 R11 2.60146 -0.00018 0.00064 -0.00106 -0.00042 2.60104 R12 2.49961 -0.00002 -0.00027 0.00039 0.00012 2.49973 R13 2.50213 -0.00015 0.00060 -0.00131 -0.00071 2.50142 R14 2.55660 -0.00021 0.00048 -0.00097 -0.00049 2.55611 R15 2.19749 -0.00046 0.00011 -0.00040 -0.00029 2.19720 R16 2.94627 0.00043 0.00195 -0.00116 0.00078 2.94705 R17 2.92111 -0.00006 0.00056 -0.00048 0.00008 2.92119 R18 2.89823 -0.00038 0.00038 -0.00105 -0.00066 2.89757 R19 2.89070 -0.00016 0.00043 -0.00078 -0.00036 2.89035 R20 2.84331 0.00013 0.00045 -0.00043 0.00002 2.84333 R21 2.06760 0.00005 -0.00046 0.00084 0.00037 2.06798 R22 2.06550 -0.00002 -0.00012 0.00014 0.00002 2.06552 R23 2.05931 0.00030 -0.00007 0.00040 0.00033 2.05965 R24 2.63696 -0.00033 -0.00016 -0.00029 -0.00046 2.63651 R25 2.63891 -0.00022 0.00053 -0.00085 -0.00032 2.63859 R26 2.06207 -0.00015 -0.00005 -0.00021 -0.00026 2.06181 R27 2.06526 0.00015 -0.00006 0.00029 0.00024 2.06550 R28 2.06549 0.00003 -0.00010 0.00017 0.00006 2.06555 R29 2.61689 -0.00009 -0.00020 0.00006 -0.00014 2.61674 R30 2.62903 0.00001 -0.00015 0.00006 -0.00009 2.62894 R31 2.04866 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 2.61977 0.00010 0.00030 -0.00014 0.00016 2.61993 R35 2.04744 -0.00003 0.00011 -0.00018 -0.00007 2.04738 R36 2.61851 -0.00001 0.00027 -0.00025 0.00002 2.61853 R37 2.04870 -0.00002 0.00018 -0.00023 -0.00005 2.04865 R38 2.04290 0.00012 0.00008 0.00010 0.00018 2.04309 R39 2.04235 -0.00003 0.00021 -0.00031 -0.00010 2.04224 R40 2.65152 -0.00027 0.00020 -0.00072 -0.00052 2.65099 R41 2.65019 -0.00019 0.00091 -0.00130 -0.00039 2.64980 R42 2.04357 0.00009 0.00021 -0.00016 0.00006 2.04362 R43 2.61642 -0.00006 -0.00025 0.00021 -0.00005 2.61637 R44 2.04978 0.00013 -0.00004 0.00032 0.00028 2.05006 R45 2.61790 0.00004 -0.00042 0.00050 0.00008 2.61799 R46 2.04865 0.00006 -0.00024 0.00039 0.00016 2.04881 R47 2.65036 -0.00016 0.00058 -0.00094 -0.00036 2.65000 R48 2.04967 0.00003 0.00006 0.00001 0.00007 2.04974 R49 2.64838 -0.00019 0.00029 -0.00063 -0.00033 2.64804 R50 2.04989 0.00004 0.00016 -0.00009 0.00007 2.04996 R51 2.69866 0.00025 -0.00043 0.00094 0.00051 2.69917 A1 1.56408 -0.00005 0.00041 -0.00072 -0.00032 1.56376 A2 1.86883 0.00006 0.00104 -0.00025 0.00079 1.86962 A3 2.09691 -0.00020 -0.00006 0.00011 0.00005 2.09696 A4 1.91180 -0.00020 -0.00001 -0.00068 -0.00068 1.91112 A5 2.27343 0.00040 0.00010 0.00062 0.00072 2.27415 A6 1.95429 0.00036 0.00043 0.00034 0.00078 1.95507 A7 1.79200 0.00045 0.00177 -0.00091 0.00086 1.79286 A8 1.78938 0.00074 0.00261 -0.00156 0.00104 1.79043 A9 1.87293 0.00006 0.00144 -0.00079 0.00065 1.87357 A10 1.90447 -0.00006 0.00094 -0.00049 0.00045 1.90492 A11 1.93132 0.00006 -0.00052 0.00024 -0.00028 1.93104 A12 1.91797 0.00037 -0.00012 0.00154 0.00142 1.91939 A13 1.91096 -0.00023 -0.00064 -0.00119 -0.00183 1.90913 A14 1.92547 -0.00018 -0.00104 0.00069 -0.00035 1.92513 A15 1.94370 -0.00049 0.00015 -0.00203 -0.00188 1.94181 A16 1.96883 0.00029 0.00115 -0.00047 0.00068 1.96951 A17 1.85493 0.00014 -0.00049 0.00103 0.00055 1.85547 A18 1.91991 0.00013 0.00020 -0.00016 0.00004 1.91995 A19 1.89987 0.00005 -0.00072 0.00102 0.00030 1.90017 A20 1.87300 -0.00012 -0.00041 0.00083 0.00042 1.87342 A21 1.94344 0.00005 0.00030 0.00032 0.00062 1.94406 A22 1.89282 -0.00009 -0.00071 0.00068 -0.00003 1.89279 A23 1.87767 0.00014 0.00025 0.00013 0.00038 1.87805 A24 1.89735 -0.00009 0.00022 -0.00135 -0.00114 1.89621 A25 1.94671 -0.00010 -0.00016 -0.00029 -0.00044 1.94627 A26 1.90485 0.00009 0.00008 0.00056 0.00064 1.90549 A27 2.14739 -0.00043 -0.00026 0.00007 -0.00019 2.14720 A28 2.10623 0.00024 0.00036 -0.00042 -0.00007 2.10616 A29 2.02956 0.00018 -0.00009 0.00035 0.00026 2.02981 A30 1.92737 -0.00028 0.00012 -0.00183 -0.00171 1.92566 A31 1.93091 -0.00007 0.00005 -0.00024 -0.00019 1.93072 A32 1.91945 0.00005 -0.00012 0.00057 0.00045 1.91990 A33 1.89905 0.00013 0.00001 0.00040 0.00041 1.89946 A34 1.89570 0.00012 0.00013 0.00045 0.00058 1.89629 A35 1.89054 0.00004 -0.00019 0.00071 0.00051 1.89106 A36 1.98303 -0.00010 -0.00068 0.00050 -0.00019 1.98285 A37 2.10829 0.00030 0.00047 0.00029 0.00075 2.10904 A38 2.19152 -0.00020 0.00015 -0.00068 -0.00053 2.19099 A39 2.08287 -0.00027 -0.00024 -0.00013 -0.00037 2.08250 A40 2.04228 0.00030 0.00002 0.00041 0.00044 2.04272 A41 2.15804 -0.00003 0.00022 -0.00029 -0.00007 2.15797 A42 2.13430 -0.00011 -0.00000 -0.00026 -0.00026 2.13404 A43 2.05792 -0.00012 -0.00014 -0.00094 -0.00108 2.05683 A44 2.09094 0.00023 0.00015 0.00120 0.00134 2.09228 A45 2.00131 -0.00010 -0.00002 -0.00029 -0.00030 2.00100 A46 2.07797 -0.00015 0.00071 -0.00142 -0.00070 2.07726 A47 2.20390 0.00025 -0.00069 0.00170 0.00101 2.20491 A48 2.04830 0.00003 -0.00007 0.00029 0.00022 2.04852 A49 2.11018 0.00003 0.00006 0.00012 0.00018 2.11036 A50 2.12471 -0.00005 0.00002 -0.00042 -0.00040 2.12430 A51 2.06603 0.00006 -0.00003 0.00042 0.00038 2.06642 A52 2.12108 0.00004 0.00013 0.00018 0.00031 2.12139 A53 2.09607 -0.00011 -0.00010 -0.00060 -0.00069 2.09538 A54 1.92748 -0.00028 -0.00161 0.00149 -0.00012 1.92736 A55 2.14363 0.00014 0.00015 0.00001 0.00015 2.14378 A56 2.21202 0.00014 0.00147 -0.00147 -0.00000 2.21202 A57 1.92205 -0.00010 -0.00014 0.00017 0.00003 1.92208 A58 2.10648 0.00015 0.00033 0.00015 0.00048 2.10696 A59 2.25464 -0.00005 -0.00019 -0.00032 -0.00051 2.25413 A60 2.06882 0.00002 0.00011 0.00002 0.00013 2.06895 A61 2.08423 0.00011 -0.00010 0.00049 0.00040 2.08463 A62 2.13013 -0.00014 -0.00001 -0.00052 -0.00053 2.12960 A63 2.12398 0.00018 -0.00098 0.00172 0.00074 2.12473 A64 2.08623 -0.00017 0.00058 -0.00131 -0.00073 2.08550 A65 2.07297 -0.00001 0.00040 -0.00041 -0.00001 2.07296 A66 2.00406 -0.00070 -0.00276 0.00168 -0.00109 2.00297 A67 2.12182 0.00038 0.00115 -0.00043 0.00072 2.12255 A68 2.15730 0.00032 0.00161 -0.00125 0.00036 2.15765 A69 2.10937 0.00002 -0.00025 0.00030 0.00005 2.10942 A70 2.10144 -0.00007 0.00013 -0.00049 -0.00036 2.10108 A71 2.07235 0.00004 0.00013 0.00018 0.00031 2.07266 A72 2.11063 -0.00010 -0.00005 -0.00038 -0.00043 2.11020 A73 2.07480 -0.00013 0.00028 -0.00115 -0.00087 2.07393 A74 2.09776 0.00023 -0.00023 0.00154 0.00130 2.09906 A75 2.09026 0.00014 -0.00030 0.00077 0.00047 2.09072 A76 2.09832 0.00007 -0.00026 0.00085 0.00059 2.09891 A77 2.09461 -0.00021 0.00056 -0.00162 -0.00106 2.09355 A78 2.08909 0.00021 -0.00053 0.00138 0.00085 2.08995 A79 2.10004 -0.00001 0.00003 0.00011 0.00014 2.10018 A80 2.09405 -0.00020 0.00050 -0.00149 -0.00099 2.09306 A81 2.09404 -0.00026 0.00074 -0.00166 -0.00093 2.09312 A82 2.09428 0.00007 -0.00037 0.00061 0.00025 2.09453 A83 2.09486 0.00018 -0.00037 0.00105 0.00068 2.09554 A84 3.14158 0.00001 0.00032 -0.00082 -0.00051 3.14107 A85 3.14114 0.00001 0.00019 -0.00011 0.00008 3.14122 D1 0.00667 0.00001 0.00009 -0.00026 -0.00017 0.00650 D2 3.12149 0.00002 -0.00235 0.00371 0.00136 3.12285 D3 -0.00526 0.00003 0.00050 0.00022 0.00072 -0.00453 D4 3.13064 0.00002 0.00050 0.00000 0.00050 3.13114 D5 -2.80121 -0.00036 -0.00059 -0.00173 -0.00232 -2.80353 D6 -0.72380 0.00008 0.00061 -0.00062 -0.00001 -0.72380 D7 1.39795 -0.00016 -0.00039 0.00006 -0.00033 1.39763 D8 3.10048 -0.00003 -0.00042 -0.00058 -0.00100 3.09949 D9 0.00315 -0.00013 -0.00117 -0.00183 -0.00299 0.00016 D10 -0.99017 -0.00001 -0.00491 0.00284 -0.00207 -0.99223 D11 1.09674 -0.00015 -0.00492 0.00181 -0.00310 1.09364 D12 -3.12827 -0.00001 -0.00507 0.00291 -0.00216 -3.13043 D13 2.09676 0.00008 -0.00400 0.00435 0.00035 2.09711 D14 -2.09951 -0.00005 -0.00400 0.00331 -0.00069 -2.10020 D15 -0.04134 0.00008 -0.00415 0.00441 0.00026 -0.04109 D16 -0.00866 0.00014 0.00121 0.00189 0.00310 -0.00556 D17 -3.13923 0.00002 0.00093 -0.00051 0.00042 -3.13881 D18 -3.10010 0.00006 0.00037 0.00050 0.00087 -3.09923 D19 0.05252 -0.00007 0.00010 -0.00190 -0.00181 0.05071 D20 -0.00605 -0.00004 -0.00066 0.00022 -0.00045 -0.00650 D21 -3.11938 -0.00006 0.00191 -0.00399 -0.00208 -3.12145 D22 0.00189 0.00006 0.00109 -0.00005 0.00104 0.00293 D23 -3.13384 0.00001 0.00013 0.00000 0.00013 -3.13370 D24 0.00333 0.00007 0.00079 0.00122 0.00201 0.00535 D25 3.14091 0.00003 0.00058 -0.00012 0.00046 3.14137 D26 0.00989 -0.00009 -0.00065 -0.00106 -0.00171 0.00818 D27 3.13992 0.00005 -0.00038 0.00147 0.00110 3.14102 D28 -0.00832 0.00001 -0.00011 -0.00014 -0.00024 -0.00856 D29 3.13739 0.00005 0.00011 0.00124 0.00135 3.13873 D30 -0.91316 -0.00007 -0.01310 -0.00085 -0.01395 -0.92711 D31 1.25559 -0.00006 -0.01186 -0.00299 -0.01484 1.24075 D32 -2.97977 0.00005 -0.01203 -0.00159 -0.01362 -2.99339 D33 -2.98187 -0.00023 -0.01501 -0.00064 -0.01565 -2.99752 D34 -0.81312 -0.00022 -0.01376 -0.00278 -0.01654 -0.82967 D35 1.23470 -0.00012 -0.01393 -0.00138 -0.01532 1.21938 D36 1.18387 -0.00009 -0.01324 -0.00170 -0.01495 1.16892 D37 -2.93057 -0.00008 -0.01199 -0.00385 -0.01584 -2.94641 D38 -0.88275 0.00003 -0.01217 -0.00245 -0.01461 -0.89736 D39 1.17739 -0.00036 -0.01203 0.00015 -0.01188 1.16551 D40 -0.90683 -0.00022 -0.01147 -0.00003 -0.01150 -0.91833 D41 -3.00797 -0.00021 -0.01161 0.00034 -0.01127 -3.01924 D42 -3.05663 -0.00011 -0.00979 -0.00022 -0.01001 -3.06664 D43 1.14234 0.00003 -0.00924 -0.00039 -0.00963 1.13270 D44 -0.95880 0.00004 -0.00938 -0.00002 -0.00940 -0.96820 D45 -0.94790 -0.00027 -0.01133 -0.00027 -0.01160 -0.95950 D46 -3.03212 -0.00014 -0.01078 -0.00044 -0.01122 -3.04334 D47 1.14993 -0.00013 -0.01092 -0.00007 -0.01099 1.13894 D48 -3.10611 0.00024 0.01215 -0.00125 0.01090 -3.09521 D49 0.03903 0.00020 0.00975 0.00197 0.01172 0.05075 D50 1.11613 0.00027 0.01109 0.00032 0.01141 1.12754 D51 -2.02192 0.00023 0.00869 0.00354 0.01223 -2.00969 D52 -0.99678 0.00008 0.01230 -0.00126 0.01105 -0.98573 D53 2.14836 0.00004 0.00991 0.00196 0.01187 2.16023 D54 1.12316 0.00006 0.00281 -0.00088 0.00193 1.12509 D55 -0.98034 0.00012 0.00268 -0.00002 0.00267 -0.97768 D56 -3.06810 0.00007 0.00297 -0.00111 0.00186 -3.06624 D57 -1.07293 -0.00005 0.00106 0.00133 0.00240 -1.07054 D58 3.10675 0.00000 0.00094 0.00220 0.00313 3.10988 D59 1.01899 -0.00004 0.00122 0.00110 0.00233 1.02132 D60 -3.12059 -0.00002 0.00186 -0.00018 0.00169 -3.11891 D61 1.05909 0.00004 0.00174 0.00069 0.00242 1.06151 D62 -1.02867 -0.00001 0.00202 -0.00041 0.00162 -1.02705 D63 1.92660 0.00020 0.00303 -0.00135 0.00168 1.92829 D64 -1.24514 0.00022 0.00027 0.00313 0.00341 -1.24173 D65 -2.17483 -0.00013 0.00423 -0.00449 -0.00026 -2.17509 D66 0.93661 -0.00011 0.00147 -0.00000 0.00147 0.93808 D67 -0.11052 -0.00006 0.00324 -0.00287 0.00037 -0.11016 D68 3.00092 -0.00004 0.00048 0.00161 0.00209 3.00301 D69 -0.00226 0.00011 0.00114 -0.00001 0.00113 -0.00113 D70 3.14075 -0.00001 -0.00093 0.00143 0.00050 3.14125 D71 3.13593 0.00015 0.00344 -0.00310 0.00034 3.13628 D72 -0.00424 0.00002 0.00137 -0.00166 -0.00029 -0.00453 D73 -3.14097 -0.00001 0.00050 -0.00127 -0.00077 3.14145 D74 0.00878 0.00003 0.00053 -0.00112 -0.00060 0.00818 D75 0.00394 -0.00004 -0.00174 0.00174 0.00000 0.00394 D76 -3.12950 -0.00001 -0.00172 0.00189 0.00017 -3.12933 D77 -3.13860 -0.00012 -0.00216 0.00183 -0.00033 -3.13893 D78 0.00311 -0.00009 -0.00164 0.00137 -0.00027 0.00284 D79 0.00160 0.00001 -0.00013 0.00042 0.00029 0.00189 D80 -3.13987 0.00003 0.00038 -0.00004 0.00034 -3.13952 D81 -0.00110 0.00003 0.00088 -0.00061 0.00027 -0.00083 D82 -3.14056 0.00001 0.00048 -0.00070 -0.00022 -3.14078 D83 3.13219 -0.00001 0.00086 -0.00077 0.00008 3.13227 D84 -0.00728 -0.00003 0.00046 -0.00086 -0.00040 -0.00768 D85 0.00314 -0.00005 -0.00100 -0.00015 -0.00114 0.00200 D86 -3.13213 -0.00004 -0.00100 0.00009 -0.00090 -3.13303 D87 3.13838 -0.00000 0.00005 -0.00021 -0.00017 3.13821 D88 0.00311 0.00000 0.00005 0.00002 0.00007 0.00318 D89 -3.03439 -0.00001 0.00247 -0.00242 0.00005 -3.03434 D90 0.10714 -0.00000 0.00258 -0.00232 0.00027 0.10740 D91 0.11382 -0.00006 0.00138 -0.00235 -0.00097 0.11285 D92 -3.02784 -0.00005 0.00150 -0.00225 -0.00075 -3.02859 D93 3.14125 0.00002 0.00037 -0.00016 0.00021 3.14147 D94 0.00155 -0.00002 -0.00082 0.00083 0.00000 0.00155 D95 -0.00046 -0.00001 -0.00015 0.00030 0.00016 -0.00031 D96 -3.14017 -0.00004 -0.00135 0.00129 -0.00005 -3.14022 D97 -3.14147 -0.00003 -0.00074 0.00026 -0.00048 3.14123 D98 -0.00179 0.00000 0.00046 -0.00073 -0.00027 -0.00206 D99 -0.00198 -0.00001 -0.00035 0.00035 -0.00000 -0.00198 D100 3.13771 0.00002 0.00086 -0.00065 0.00021 3.13792 D101 -3.13656 0.00000 0.00010 0.00018 0.00027 -3.13629 D102 0.01260 0.00001 0.00003 0.00051 0.00054 0.01313 D103 0.00510 -0.00000 -0.00002 0.00008 0.00006 0.00515 D104 -3.12893 0.00000 -0.00009 0.00041 0.00032 -3.12860 D105 3.13783 -0.00001 -0.00001 -0.00036 -0.00037 3.13746 D106 -0.00173 -0.00001 -0.00001 -0.00037 -0.00039 -0.00212 D107 -0.00383 -0.00000 0.00011 -0.00026 -0.00016 -0.00399 D108 3.13979 -0.00000 0.00010 -0.00028 -0.00018 3.13962 D109 -0.00294 0.00000 -0.00007 0.00017 0.00010 -0.00285 D110 -3.14056 0.00000 -0.00010 0.00018 0.00008 -3.14047 D111 3.13121 0.00000 -0.00000 -0.00017 -0.00017 3.13104 D112 -0.00641 -0.00000 -0.00003 -0.00015 -0.00018 -0.00659 D113 0.00044 0.00000 -0.00011 0.00021 0.00010 0.00053 D114 -3.13973 0.00000 0.00006 -0.00001 0.00005 -3.13968 D115 3.13997 0.00000 -0.00010 0.00022 0.00012 3.14009 D116 -0.00019 0.00000 0.00007 -0.00000 0.00006 -0.00013 D117 -0.00055 -0.00000 0.00007 -0.00022 -0.00015 -0.00070 D118 -3.14042 -0.00001 -0.00012 -0.00006 -0.00019 -3.14060 D119 3.13708 -0.00000 0.00009 -0.00023 -0.00014 3.13694 D120 -0.00279 -0.00000 -0.00010 -0.00007 -0.00017 -0.00296 D121 0.00179 0.00000 0.00002 0.00004 0.00006 0.00185 D122 -3.14153 0.00000 0.00021 -0.00012 0.00009 -3.14143 D123 -3.14123 0.00000 -0.00015 0.00026 0.00011 -3.14111 D124 -0.00136 0.00001 0.00004 0.00010 0.00014 -0.00122 Item Value Threshold Converged? Maximum Force 0.000738 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.079144 0.000006 NO RMS Displacement 0.020184 0.000004 NO Predicted change in Energy=-2.876093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755072 -1.698336 2.576093 2 9 0 -3.570512 -1.116649 1.737223 3 9 0 -6.995540 -1.097110 -1.445264 4 8 0 -0.859322 0.277796 -1.248810 5 7 0 -2.127528 2.036491 0.723567 6 7 0 1.548319 -1.022538 0.237463 7 7 0 -1.813434 2.736080 -0.386847 8 7 0 -3.511698 3.731419 0.710190 9 7 0 8.642658 0.946927 -1.679942 10 6 0 -1.552824 -0.212908 -0.130305 11 6 0 -0.886322 -1.563507 0.274343 12 6 0 -1.431166 0.803788 1.027757 13 6 0 -3.027658 -0.455578 -0.472465 14 6 0 -0.808123 -2.521659 -0.915287 15 6 0 0.478986 -1.382710 0.880263 16 6 0 -3.964023 -0.891712 0.465369 17 6 0 -3.501261 -0.249092 -1.769640 18 6 0 2.650907 -0.968412 1.059581 19 6 0 -5.298535 -1.114504 0.170591 20 6 0 -4.831977 -0.459029 -2.116746 21 6 0 -3.141142 2.639898 1.360909 22 6 0 2.406169 -1.302873 2.368499 23 6 0 -5.709411 -0.888790 -1.134154 24 6 0 3.944953 -0.566694 0.491013 25 6 0 -2.673954 3.740111 -0.351759 26 6 0 5.128043 -0.613597 1.243389 27 6 0 4.007318 -0.123443 -0.837835 28 6 0 6.336711 -0.224805 0.691235 29 6 0 5.210906 0.266928 -1.401979 30 6 0 6.384686 0.219207 -0.638068 31 6 0 7.629290 0.620259 -1.212759 32 1 0 -1.528314 -2.004969 1.042787 33 1 0 -0.373609 1.032915 1.181952 34 1 0 -1.850308 0.408030 1.952752 35 1 0 -0.154002 -2.114382 -1.687734 36 1 0 -1.800323 -2.685447 -1.343537 37 1 0 -0.409074 -3.486700 -0.592490 38 1 0 -1.053130 1.232822 -1.310977 39 1 0 -2.792264 0.078809 -2.521429 40 1 0 -5.988591 -1.451734 0.934731 41 1 0 -5.186928 -0.295707 -3.127985 42 1 0 -3.563718 2.260659 2.280965 43 1 0 3.090257 -1.332288 3.204615 44 1 0 -2.687553 4.502110 -1.119015 45 1 0 5.111854 -0.963645 2.270078 46 1 0 3.093812 -0.088597 -1.420709 47 1 0 7.245742 -0.266011 1.281566 48 1 0 5.248156 0.609990 -2.430420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444405 0.000000 3 F 8.752415 4.675406 0.000000 4 O 4.597961 4.267484 6.291433 0.000000 5 N 5.068547 3.612754 6.182299 2.931147 0.000000 6 N 2.560300 5.334845 8.708310 3.113938 4.806850 7 N 5.919483 4.737353 6.532060 2.774250 1.349482 8 N 7.153262 4.956009 6.332285 4.774965 2.188353 9 N 9.344799 12.849004 15.772964 9.535263 11.088774 10 C 3.854539 2.894042 5.668694 1.404559 2.473697 11 C 2.830267 3.089430 6.363735 2.389794 3.834368 12 C 3.665734 2.961119 6.378990 2.405499 1.448105 13 C 5.014698 2.369478 4.135456 2.417070 2.907083 14 C 3.912950 4.079296 6.371369 2.819717 5.020299 15 C 1.746907 4.147723 7.833146 3.013519 4.302255 16 C 5.232175 1.350208 3.589262 3.734344 3.466086 17 C 6.253165 3.613245 3.610311 2.743850 3.650632 18 C 2.535111 6.259970 9.967184 4.382169 5.654713 19 C 6.540142 2.332467 2.343313 4.864135 4.504424 20 C 7.400928 4.108143 2.353516 4.132580 4.648553 21 C 5.956293 3.799686 6.057741 4.194861 1.340790 22 C 1.710442 6.012812 10.147870 5.123170 5.866137 23 C 7.497389 3.587703 1.339521 4.989732 4.983802 24 C 3.975364 7.637912 11.123169 5.178919 6.611027 25 C 7.064506 5.362442 6.578037 4.010637 2.087398 26 C 4.698472 8.727073 12.427547 6.546310 7.741866 27 C 4.971147 8.064793 11.062544 4.900416 6.688768 28 C 6.072782 10.002127 13.530501 7.469891 8.761155 29 C 6.288226 9.427735 12.282500 6.072170 7.842316 30 C 6.760204 10.321457 13.469027 7.269944 8.809901 31 C 8.184508 11.711312 14.727154 8.495594 10.047416 32 H 2.767472 2.332794 6.074963 3.303026 4.098091 33 H 3.267611 3.892190 7.435674 2.591278 2.072079 34 H 3.407834 2.308723 6.347076 3.353954 2.059036 35 H 4.379467 4.939468 6.921003 2.532321 5.190273 36 H 4.782043 3.884042 5.433548 3.110509 5.164948 37 H 3.820131 4.586872 7.058250 3.847715 5.932177 38 H 5.193322 4.598777 6.384266 0.976473 2.437126 39 H 6.459611 4.491204 4.495381 2.322804 3.847648 40 H 6.944916 2.569704 2.608464 5.836824 5.207697 41 H 8.355312 5.192012 2.597089 4.752723 5.443669 42 H 5.866233 3.420806 6.077565 4.868758 2.130347 43 H 2.445838 6.823899 11.108555 6.166405 6.688016 44 H 7.996939 6.364603 7.072231 4.604791 3.128581 45 H 4.428879 8.700048 12.665330 7.041214 7.987563 46 H 4.902591 7.445982 10.139661 3.973797 6.031278 47 H 6.771718 10.859216 14.523789 8.508266 9.668044 48 H 7.112057 9.905526 12.401323 6.229594 8.147592 6 7 8 9 10 6 N 0.000000 7 N 5.081176 0.000000 8 N 6.958977 2.253507 0.000000 9 N 7.608212 10.686581 12.696240 0.000000 10 C 3.226119 2.971575 4.483452 10.377593 0.000000 11 C 2.494290 4.447825 5.926112 10.046042 1.559513 12 C 3.582926 2.425074 3.605619 10.432356 1.545827 13 C 4.665298 3.415896 4.377661 11.816145 1.533328 14 C 3.021426 5.379006 7.003747 10.096190 2.549726 15 C 1.298610 4.881105 6.489129 8.867209 2.553025 16 C 5.518602 4.302578 4.651654 12.919418 2.574779 17 C 5.488619 3.697584 4.689791 12.203002 2.546592 18 C 1.376411 5.978775 7.758104 6.861093 4.433731 19 C 6.847798 5.223377 5.192969 14.213755 3.864423 20 C 6.824077 4.723651 5.224421 13.554826 3.841792 21 C 6.055296 2.196978 1.323694 12.287020 3.589565 22 C 2.314262 6.458337 7.944510 7.768222 4.806836 23 C 7.387412 5.373712 5.438555 14.479282 4.329173 24 C 2.452740 6.696116 8.609498 5.391895 5.544073 25 C 6.391995 1.322802 1.352637 11.731651 4.114892 26 C 3.740795 7.877951 9.685484 4.830488 6.832392 27 C 2.830426 6.500877 8.590224 4.831275 5.605691 28 C 4.875550 8.738075 10.613351 3.508964 7.932202 29 C 4.214859 7.514556 9.620176 3.509499 6.898945 30 C 5.069411 8.579447 10.587344 2.591046 7.965463 31 C 6.463756 9.712047 11.725983 1.162706 9.283162 32 H 3.328571 4.960109 6.078699 10.935063 2.142015 33 H 2.968291 2.726719 4.165584 9.459963 2.159778 34 H 4.066867 3.300743 3.917792 11.117068 2.193898 35 H 2.792204 5.288951 7.155247 9.314124 2.828055 36 H 4.059339 5.505305 6.951459 11.061788 2.765256 37 H 3.254581 6.382593 7.963950 10.137724 3.498498 38 H 3.775162 1.921422 4.046315 9.707017 1.932308 39 H 5.259763 3.546214 4.929758 11.498659 2.709019 40 H 7.581253 6.059397 5.748956 15.055349 4.727052 41 H 7.564263 5.299625 5.809968 13.960602 4.711650 42 H 6.410008 3.225948 2.152481 12.900011 3.997056 43 H 3.358201 7.314124 8.686144 7.738403 5.825197 44 H 7.092559 2.102146 2.149226 11.888131 4.949399 45 H 4.102898 8.288958 9.941958 5.632009 7.123439 46 H 2.451597 5.755756 7.922501 5.650593 4.824087 47 H 5.841499 9.688386 11.490363 3.491865 8.911283 48 H 4.844744 7.652613 9.815385 3.492762 7.226411 11 12 13 14 15 11 C 0.000000 12 C 2.543339 0.000000 13 C 2.523994 2.526946 0.000000 14 C 1.529506 3.901563 3.064492 0.000000 15 C 1.504624 2.907096 3.871175 2.485529 0.000000 16 C 3.155954 3.099414 1.395179 3.810858 4.489270 17 C 3.569797 3.635833 1.396281 3.625944 4.914207 18 C 3.671883 4.450283 5.903919 4.275227 2.218341 19 C 4.436214 4.401264 2.450426 4.829391 5.827119 20 C 4.743983 4.800847 2.441156 4.678605 6.167786 21 C 4.892183 2.531069 3.599460 6.104565 5.433021 22 C 3.910744 4.578291 6.189948 4.753984 2.436238 23 C 5.069644 5.083509 2.795945 5.170762 6.526721 24 C 4.937792 5.573954 7.039739 5.328348 3.581944 25 C 5.631695 3.474130 4.212302 6.558098 6.140212 26 C 6.165547 6.714067 8.335741 6.598383 4.726217 27 C 5.220961 5.823855 7.052282 5.380140 4.121497 28 C 7.357861 7.842905 9.439219 7.674966 5.974062 29 C 6.583064 7.092880 8.322256 6.651451 5.506451 30 C 7.541758 8.012755 9.437953 7.702317 6.304661 31 C 8.916051 9.335173 10.736666 9.008334 7.714887 32 H 1.094326 2.810476 2.635267 2.149348 2.107812 33 H 2.797862 1.093024 3.463622 4.149965 2.579375 34 H 2.762839 1.089918 2.830838 4.230233 3.127713 35 H 2.165526 4.185780 3.533611 1.091065 2.744199 36 H 2.170641 4.234865 2.690248 1.093017 3.440590 37 H 2.162830 4.698740 4.007379 1.093043 2.717430 38 H 3.218775 2.407624 2.729937 3.783216 3.740309 39 H 3.761137 3.869742 2.130548 3.644028 4.940508 40 H 5.146042 5.085878 3.426317 5.603976 6.468174 41 H 5.628353 5.708312 3.426338 5.387469 7.024970 42 H 5.081262 2.870677 3.904700 6.378079 5.619569 43 H 4.945012 5.453879 7.191552 5.795306 3.496269 44 H 6.479011 4.456986 5.011225 7.273726 6.975327 45 H 6.349875 6.890449 8.604146 6.900731 4.854963 46 H 4.570561 5.221758 6.205339 4.626050 3.715712 47 H 8.296292 8.746291 10.423785 8.647477 6.870011 48 H 7.047811 7.523954 8.570771 6.984366 6.138115 16 17 18 19 20 16 C 0.000000 17 C 2.371154 0.000000 18 C 6.642008 6.809631 0.000000 19 C 1.384721 2.782738 8.000330 0.000000 20 C 2.758238 1.391173 8.145065 2.424714 0.000000 21 C 3.735157 4.275077 6.830704 4.490739 4.955438 22 C 6.661104 7.289196 1.372963 8.014284 8.556884 23 C 2.367459 2.385159 8.643710 1.386408 1.385666 24 C 7.915693 7.788293 1.469422 9.265249 9.156773 25 C 4.877065 4.313765 7.246807 5.543336 5.040340 26 C 9.129531 9.147464 2.509160 10.493586 10.512678 27 C 8.113622 7.567219 2.480728 9.412652 8.937638 28 C 10.324771 10.141113 3.778066 11.680821 11.518646 29 C 9.434446 8.735176 3.760178 10.715861 10.094425 30 C 10.466494 9.961510 4.270077 11.786872 11.334020 31 C 11.811312 11.178329 5.698395 13.116849 12.540544 32 H 2.739604 3.858156 4.305882 3.970922 4.825637 33 H 4.136273 4.487498 3.628771 5.467098 5.743201 34 H 2.892997 4.124761 4.790958 4.169470 5.118883 35 H 4.543901 3.832774 4.090049 5.560517 4.980733 36 H 3.342339 3.001763 5.341969 4.122856 3.840015 37 H 4.526664 4.629190 4.293553 5.487844 5.572452 38 H 4.017754 2.898238 4.917810 5.072322 4.217975 39 H 3.351998 1.084151 6.599122 3.866829 2.147899 40 H 2.152394 3.866106 8.653907 1.083425 3.410972 41 H 3.842253 2.165352 8.911784 3.400513 1.084097 42 H 3.659792 4.765517 7.109166 4.342234 5.324007 43 H 7.580267 8.328544 2.219596 8.923260 9.583385 44 H 5.764804 4.864089 7.948084 6.326663 5.496083 45 H 9.253848 9.540212 2.742551 10.621055 10.880195 46 H 7.349512 6.606247 2.668722 8.603268 7.964912 47 H 11.256843 11.171759 4.653510 12.621929 12.548191 48 H 9.772663 8.816288 4.627868 10.998719 10.141512 21 22 23 24 25 21 C 0.000000 22 C 6.879923 0.000000 23 C 5.027225 8.848880 0.000000 24 C 7.826346 2.536684 9.795491 0.000000 25 C 2.088532 7.657620 5.590427 7.941584 0.000000 26 C 8.886983 3.024826 11.098597 1.402845 9.075815 27 C 7.973142 3.772971 9.751327 1.402211 7.733221 28 C 9.923945 4.407335 12.201720 2.424352 9.899519 29 C 9.111599 4.954526 10.984568 2.425073 8.679688 30 C 10.029808 5.213901 12.154872 2.800850 9.723049 31 C 11.256328 6.618523 13.424021 4.229189 10.799612 32 H 4.927190 4.210773 4.844223 5.685924 6.021893 33 H 3.205255 3.819812 6.126017 4.656836 3.869466 34 H 2.645329 4.606260 5.109149 6.055726 4.134239 35 H 6.389086 4.864777 5.715863 4.893230 6.512302 36 H 6.121367 5.778002 4.307295 6.392408 6.560081 37 H 6.986785 4.632726 5.927571 5.353313 7.577231 38 H 3.671326 5.651109 5.119908 5.609478 3.135868 39 H 4.664059 7.269398 3.372021 7.408209 4.257535 40 H 5.003104 8.517620 2.162205 9.982758 6.292626 41 H 5.740487 9.427664 2.144783 9.826587 5.505479 42 H 1.081154 6.953127 5.117232 8.220583 3.148285 43 H 7.616289 1.080709 9.821190 2.946231 8.461865 44 H 3.134262 8.473877 6.180102 8.501476 1.081438 45 H 9.051191 2.728643 11.344345 2.164325 9.466687 46 H 7.352328 4.037996 8.844159 2.146554 7.004911 47 H 10.786007 5.067344 13.193163 3.407433 10.822067 48 H 9.427355 5.896232 11.135300 3.408474 8.768027 26 27 28 29 30 26 C 0.000000 27 C 2.414077 0.000000 28 C 1.384525 2.788261 0.000000 29 C 2.789294 1.385378 2.427093 0.000000 30 C 2.410932 2.410227 1.402318 1.401283 0.000000 31 C 3.716356 3.716497 2.451548 2.451373 1.428340 32 H 6.803179 6.141669 8.071628 7.520338 8.389743 33 H 5.743079 4.960768 6.844783 6.200826 7.046215 34 H 7.088321 6.510116 8.307778 7.818879 8.634994 35 H 6.224455 4.690709 7.166544 5.876609 7.021529 36 H 7.680300 6.367754 8.741074 7.607711 8.713728 37 H 6.502679 5.556636 7.602205 6.806553 7.738927 38 H 6.938367 5.260365 7.793797 6.338720 7.536665 39 H 8.796849 7.007832 9.682539 8.083272 9.369267 40 H 11.152457 10.238385 12.388612 11.569042 12.584264 41 H 11.207524 9.476741 12.140252 10.555123 11.847661 42 H 9.213285 8.528273 10.330695 9.722812 10.566883 43 H 2.918132 4.317836 4.252418 5.317457 5.294017 44 H 9.635090 8.142241 10.346887 8.966744 10.043908 45 H 1.084844 3.403684 2.130470 3.874032 3.387706 46 H 3.392807 1.084181 3.872370 2.146820 3.396633 47 H 2.146374 3.872929 1.084678 3.409691 2.159132 48 H 3.874076 2.148006 3.409775 1.084791 2.157994 31 32 33 34 35 31 C 0.000000 32 H 9.789843 0.000000 33 H 8.363691 3.252914 0.000000 34 H 9.996414 2.598899 1.779116 0.000000 35 H 8.263383 3.058831 4.264834 4.742695 0.000000 36 H 9.993118 2.496314 4.715912 4.520799 1.776220 37 H 9.048046 2.474339 4.855597 4.870762 1.774225 38 H 8.704556 4.031041 2.591602 3.459436 3.486281 39 H 10.517346 4.317793 4.524958 4.584099 3.530660 40 H 13.941002 4.495755 6.145130 4.649782 6.431084 41 H 12.990864 5.805374 6.596122 6.119000 5.541863 42 H 11.839783 4.885850 3.590540 2.544746 6.820390 43 H 6.627855 5.143656 4.656579 5.385634 5.922160 44 H 11.023376 6.954085 4.762783 5.186350 7.107763 45 H 4.580000 6.832454 5.938062 7.103090 6.687130 46 H 4.595246 5.577216 4.478241 6.005930 3.837109 47 H 2.674742 8.947907 7.729919 9.145652 8.184707 48 H 2.674435 8.051193 6.695695 8.345129 6.095662 36 37 38 39 40 36 H 0.000000 37 H 1.772470 0.000000 38 H 3.989009 4.817148 0.000000 39 H 3.164252 4.702473 2.412785 0.000000 40 H 4.924849 6.132250 6.050522 4.950162 0.000000 41 H 4.512672 6.280052 4.767201 2.498517 4.299386 42 H 6.380482 7.158258 4.501283 5.330910 4.634028 43 H 6.814287 5.595071 6.643645 8.329636 9.359067 44 H 7.245590 8.324048 3.660114 4.641479 7.110766 45 H 7.987553 6.711240 7.460258 9.301631 11.191124 46 H 5.540951 4.950077 4.353770 5.990451 9.481365 47 H 9.725026 8.513585 8.822644 10.739797 13.291870 48 H 7.856352 7.222541 6.430184 8.058460 11.909635 41 42 43 44 45 41 H 0.000000 42 H 6.198916 0.000000 43 H 10.473210 7.618254 0.000000 44 H 5.770779 4.165529 9.279929 0.000000 45 H 11.646894 9.255366 2.257457 10.108966 0.000000 46 H 8.457443 7.971455 4.789614 7.388490 4.296523 47 H 13.191524 11.145729 4.701395 11.276884 2.453024 48 H 10.497517 10.127733 6.338974 8.935539 4.958789 46 47 48 46 H 0.000000 47 H 4.957044 0.000000 48 H 2.479665 4.305412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757011 0.0625355 0.0596436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1090290469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.001592 0.000595 -0.002067 Rot= 1.000000 -0.000067 -0.000009 -0.000064 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2846 2651. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3538 233. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75093703 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 -0.000073675 -0.000000592 -0.000016232 2 9 0.000069289 -0.000009753 0.000083797 3 9 0.000156018 0.000039496 0.000053978 4 8 0.000022175 0.000029840 0.000071887 5 7 0.000002749 -0.000197441 0.000107753 6 7 -0.000114498 -0.000104985 0.000168134 7 7 -0.000280151 0.000098781 0.000022936 8 7 0.000376848 -0.000319174 -0.000083177 9 7 -0.000107778 -0.000027954 0.000026803 10 6 0.000071351 0.000104442 -0.000093501 11 6 0.000017271 -0.000103261 -0.000019615 12 6 0.000028438 0.000091592 0.000074050 13 6 -0.000050829 0.000000707 0.000003761 14 6 -0.000015166 -0.000094089 -0.000094780 15 6 0.000029866 0.000095865 -0.000065254 16 6 -0.000068498 0.000000141 -0.000069219 17 6 -0.000060869 0.000025500 -0.000050349 18 6 -0.000041871 0.000033138 0.000053265 19 6 0.000114638 0.000026612 0.000063451 20 6 0.000043792 -0.000020862 0.000057711 21 6 -0.000121137 -0.000028598 0.000217982 22 6 0.000109100 0.000004107 -0.000012109 23 6 -0.000225908 -0.000039916 -0.000141095 24 6 0.000109222 -0.000038772 0.000058420 25 6 0.000011740 0.000390181 -0.000274429 26 6 0.000037039 0.000052342 -0.000060564 27 6 0.000022009 0.000049409 -0.000185117 28 6 -0.000137729 -0.000052372 0.000065696 29 6 -0.000043885 -0.000049814 0.000134788 30 6 0.000004176 0.000033939 -0.000114754 31 6 0.000135120 0.000036836 -0.000011090 32 1 -0.000002720 -0.000017536 0.000031972 33 1 0.000013415 -0.000008899 0.000005801 34 1 -0.000039729 -0.000034392 -0.000007323 35 1 -0.000006155 0.000027701 0.000044534 36 1 0.000014413 -0.000006448 -0.000002861 37 1 -0.000004491 0.000000098 -0.000015294 38 1 -0.000034007 0.000038471 -0.000076774 39 1 0.000038986 0.000016869 0.000041504 40 1 -0.000016384 -0.000005639 -0.000007492 41 1 -0.000024981 0.000001611 -0.000004033 42 1 -0.000025196 -0.000044534 0.000029132 43 1 0.000043972 -0.000015034 -0.000015425 44 1 0.000003516 0.000022793 -0.000031663 45 1 -0.000009546 -0.000010187 0.000038596 46 1 -0.000009701 -0.000008968 0.000031784 47 1 0.000028936 0.000002915 -0.000001678 48 1 0.000010825 0.000015833 -0.000033908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390181 RMS 0.000091032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386729 RMS 0.000057902 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.85D-05 DEPred=-2.88D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 4.2426D-01 1.9197D-01 Trust test= 9.91D-01 RLast= 6.40D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00351 0.00400 0.00673 0.00686 0.00848 Eigenvalues --- 0.00999 0.01153 0.01274 0.01495 0.01688 Eigenvalues --- 0.01697 0.01700 0.01719 0.01794 0.01807 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02360 0.02473 0.02510 Eigenvalues --- 0.02566 0.02594 0.02893 0.03861 0.04761 Eigenvalues --- 0.04886 0.05174 0.05539 0.05612 0.05681 Eigenvalues --- 0.05841 0.06704 0.07465 0.09252 0.12790 Eigenvalues --- 0.14181 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16039 0.16160 0.16856 Eigenvalues --- 0.17300 0.18893 0.19128 0.21853 0.22239 Eigenvalues --- 0.22525 0.22931 0.23303 0.23609 0.23781 Eigenvalues --- 0.24143 0.24492 0.24652 0.24826 0.24964 Eigenvalues --- 0.24999 0.25000 0.25000 0.25102 0.25288 Eigenvalues --- 0.26142 0.27524 0.28681 0.29282 0.29352 Eigenvalues --- 0.29995 0.31521 0.32512 0.33214 0.34354 Eigenvalues --- 0.34441 0.34457 0.34519 0.34756 0.34925 Eigenvalues --- 0.35312 0.35396 0.35408 0.35461 0.35483 Eigenvalues --- 0.35517 0.35606 0.35811 0.35821 0.35903 Eigenvalues --- 0.35999 0.39702 0.41076 0.41677 0.42384 Eigenvalues --- 0.42917 0.42974 0.44516 0.45429 0.46053 Eigenvalues --- 0.46666 0.46728 0.47358 0.47545 0.47641 Eigenvalues --- 0.47936 0.48131 0.48384 0.49308 0.51943 Eigenvalues --- 0.52913 0.53284 0.55400 0.56889 0.60084 Eigenvalues --- 0.61950 0.64698 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.93539987D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97971 0.13262 0.03051 -0.10689 -0.03788 RFO-DIIS coefs: 0.00193 Iteration 1 RMS(Cart)= 0.00700895 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00001630 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 3.30118 0.00002 -0.00032 0.00037 0.00005 3.30123 R2 3.23227 0.00011 -0.00016 0.00068 0.00051 3.23278 R3 2.55152 0.00010 -0.00018 0.00047 0.00029 2.55181 R4 2.53133 -0.00017 0.00024 -0.00065 -0.00041 2.53092 R5 2.65423 0.00002 0.00004 -0.00013 -0.00008 2.65415 R6 1.84527 0.00005 0.00001 0.00006 0.00007 1.84533 R7 2.55015 0.00025 -0.00026 0.00063 0.00037 2.55052 R8 2.73652 -0.00004 0.00013 -0.00025 -0.00013 2.73640 R9 2.53373 -0.00005 -0.00001 0.00000 -0.00001 2.53372 R10 2.45402 -0.00016 0.00016 -0.00054 -0.00039 2.45363 R11 2.60104 0.00001 -0.00014 -0.00003 -0.00017 2.60087 R12 2.49973 -0.00005 0.00006 -0.00008 -0.00002 2.49971 R13 2.50142 0.00003 -0.00005 -0.00011 -0.00016 2.50125 R14 2.55611 -0.00003 -0.00006 -0.00016 -0.00022 2.55590 R15 2.19720 -0.00011 0.00001 -0.00017 -0.00016 2.19704 R16 2.94705 0.00016 -0.00071 0.00118 0.00047 2.94752 R17 2.92119 -0.00000 -0.00025 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 2.84333 0.00003 -0.00013 0.00018 0.00005 2.84338 R21 2.06798 0.00003 0.00006 0.00017 0.00022 2.06820 R22 2.06552 0.00001 0.00004 0.00001 0.00005 2.06557 R23 2.05965 0.00002 0.00002 0.00013 0.00015 2.05979 R24 2.63651 -0.00004 0.00011 -0.00027 -0.00016 2.63635 R25 2.63859 -0.00000 -0.00013 -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 2.62894 0.00000 0.00007 -0.00005 0.00002 2.62896 R31 2.04875 0.00000 -0.00000 0.00003 0.00003 2.04878 R32 2.59452 -0.00006 0.00011 -0.00018 -0.00007 2.59445 R33 2.77681 0.00005 -0.00008 0.00018 0.00010 2.77690 R34 2.61993 0.00007 -0.00012 0.00025 0.00014 2.62007 R35 2.04738 0.00001 -0.00003 0.00001 -0.00001 2.04736 R36 2.61853 0.00000 -0.00009 0.00006 -0.00003 2.61850 R37 2.04865 0.00001 -0.00005 0.00005 -0.00000 2.04864 R38 2.04309 0.00005 -0.00005 0.00020 0.00015 2.04324 R39 2.04224 0.00002 -0.00005 0.00005 -0.00000 2.04224 R40 2.65099 -0.00005 0.00002 -0.00025 -0.00023 2.65076 R41 2.64980 0.00009 -0.00023 0.00020 -0.00003 2.64977 R42 2.04362 0.00004 -0.00007 0.00017 0.00010 2.04372 R43 2.61637 -0.00008 0.00008 -0.00023 -0.00014 2.61623 R44 2.05006 0.00004 -0.00003 0.00021 0.00018 2.05023 R45 2.61799 -0.00006 0.00012 -0.00015 -0.00003 2.61796 R46 2.04881 -0.00001 0.00005 -0.00001 0.00004 2.04884 R47 2.65000 0.00006 -0.00013 0.00009 -0.00004 2.64996 R48 2.04974 0.00002 -0.00003 0.00010 0.00007 2.04981 R49 2.64804 -0.00002 -0.00004 -0.00011 -0.00015 2.64789 R50 2.04996 0.00004 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Maximum Force 0.000387 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.030474 0.000006 NO RMS Displacement 0.007009 0.000004 NO Predicted change in Energy=-2.956843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750433 -1.698698 2.572132 2 9 0 -3.561624 -1.116809 1.738790 3 9 0 -7.000397 -1.097744 -1.429138 4 8 0 -0.863175 0.277957 -1.257397 5 7 0 -2.125543 2.036180 0.719532 6 7 0 1.548825 -1.023380 0.235482 7 7 0 -1.817615 2.735140 -0.393240 8 7 0 -3.507270 3.732435 0.712986 9 7 0 8.644680 0.946799 -1.672795 10 6 0 -1.552814 -0.212839 -0.136603 11 6 0 -0.885791 -1.563975 0.266346 12 6 0 -1.427625 0.803786 1.021081 13 6 0 -3.028820 -0.455581 -0.473174 14 6 0 -0.804603 -2.519388 -0.925388 15 6 0 0.478061 -1.383275 0.875636 16 6 0 -3.961001 -0.891940 0.468590 17 6 0 -3.507723 -0.249134 -1.768315 18 6 0 2.649610 -0.968638 1.059823 19 6 0 -5.296642 -1.114951 0.179419 20 6 0 -4.839799 -0.459660 -2.109853 21 6 0 -3.135085 2.640705 1.362246 22 6 0 2.402263 -1.303228 2.368178 23 6 0 -5.713123 -0.889521 -1.123673 24 6 0 3.944710 -0.567156 0.493359 25 6 0 -2.675944 3.740871 -0.353851 26 6 0 5.125988 -0.610493 1.248566 27 6 0 4.009564 -0.127390 -0.836513 28 6 0 6.335402 -0.221819 0.698155 29 6 0 5.214092 0.262862 -1.398694 30 6 0 6.386221 0.218692 -0.632186 31 6 0 7.631828 0.619821 -1.204922 32 1 0 -1.528804 -2.007584 1.032868 33 1 0 -0.369514 1.032998 1.171482 34 1 0 -1.843624 0.407558 1.947385 35 1 0 -0.149040 -2.109235 -1.694992 36 1 0 -1.795755 -2.682656 -1.356297 37 1 0 -0.405494 -3.484987 -0.604309 38 1 0 -1.059033 1.232525 -1.320705 39 1 0 -2.801529 0.079146 -2.522595 40 1 0 -5.983519 -1.452275 0.946367 41 1 0 -5.199218 -0.296368 -3.119514 42 1 0 -3.553346 2.262266 2.284693 43 1 0 3.084892 -1.333001 3.205471 44 1 0 -2.693118 4.502724 -1.121255 45 1 0 5.107690 -0.957652 2.276298 46 1 0 3.097140 -0.095340 -1.421275 47 1 0 7.243251 -0.260188 1.290561 48 1 0 5.253535 0.603257 -2.427988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430224 0.000000 3 F 8.743379 4.675606 0.000000 4 O 4.601759 4.266630 6.291863 0.000000 5 N 5.064847 3.611448 6.180815 2.931411 0.000000 6 N 2.559964 5.327791 8.710092 3.120883 4.805850 7 N 5.920069 4.735465 6.528807 2.774071 1.349676 8 N 7.147143 4.956853 6.334136 4.775675 2.187806 9 N 9.345437 12.840999 15.779987 9.540399 11.086374 10 C 3.853565 2.893022 5.668322 1.404515 2.473676 11 C 2.830552 3.086767 6.362425 2.390611 3.834512 12 C 3.662256 2.959348 6.377710 2.405527 1.448038 13 C 5.010187 2.369364 4.135175 2.417251 2.906429 14 C 3.914628 4.082430 6.376731 2.817587 5.020342 15 C 1.746934 4.139456 7.830763 3.018018 4.300673 16 C 5.222390 1.350361 3.589103 3.734195 3.464933 17 C 6.250808 3.613246 3.610257 2.744539 3.649995 18 C 2.535141 6.249991 9.966657 4.388983 5.652152 19 C 6.529391 2.332794 2.343189 4.864182 4.503024 20 C 7.396410 4.108238 2.353446 4.133315 4.647776 21 C 5.949074 3.800346 6.058752 4.196032 1.340786 22 C 1.710712 5.999903 10.142576 5.129135 5.862654 23 C 7.489412 3.588077 1.339306 4.990279 4.982757 24 C 3.975562 7.628780 11.125327 5.186052 6.608819 25 C 7.063309 5.362893 6.577943 4.011770 2.088316 26 C 4.699096 8.716151 12.428063 6.552807 7.737536 27 C 4.970896 8.058165 11.068516 4.907651 6.688935 28 C 6.073289 9.991749 13.532781 7.476194 8.757089 29 C 6.288039 9.421279 12.290075 6.078929 7.842307 30 C 6.760632 10.313327 13.474780 7.276548 8.807981 31 C 8.185064 11.703619 14.734392 8.502041 10.045690 32 H 2.767609 2.328983 6.068576 3.303342 4.099549 33 H 3.267761 3.890126 7.434508 2.590993 2.072263 34 H 3.399375 2.306237 6.345011 3.353909 2.059008 35 H 4.380175 4.941811 6.930721 2.529854 5.188540 36 H 4.783701 3.892266 5.441099 3.105594 5.165776 37 H 3.823189 4.589067 7.062013 3.846524 5.932488 38 H 5.198116 4.598135 6.382925 0.976508 2.438416 39 H 6.460139 4.490818 4.495689 2.323244 3.846859 40 H 6.931807 2.570223 2.608209 5.836797 5.206223 41 H 8.352227 5.192105 2.596888 4.753797 5.443026 42 H 5.856140 3.422897 6.079834 4.870412 2.130603 43 H 2.446335 6.809851 11.101712 6.172488 6.684303 44 H 7.997299 6.365007 7.071965 4.606071 3.129613 45 H 4.429713 8.687419 12.663162 7.047337 7.981617 46 H 4.901540 7.441005 10.147174 3.981245 6.033478 47 H 6.772624 10.848044 14.525144 8.514449 9.663006 48 H 7.111830 9.900894 12.411687 6.236205 8.149291 6 7 8 9 10 6 N 0.000000 7 N 5.084750 0.000000 8 N 6.957722 2.252392 0.000000 9 N 7.607515 10.690886 12.693368 0.000000 10 C 3.227319 2.970953 4.484071 10.377549 0.000000 11 C 2.494103 4.448117 5.926517 10.044607 1.559761 12 C 3.579799 2.425391 3.605112 10.427308 1.545778 13 C 4.666843 3.413812 4.378970 11.818475 1.533231 14 C 3.020643 5.377679 7.005281 10.092672 2.549935 15 C 1.298405 4.882777 6.486895 8.866646 2.553233 16 C 5.516321 4.300298 4.653004 12.917805 2.574257 17 C 5.493936 3.695022 4.691455 12.211481 2.546659 18 C 1.376322 5.982095 7.754196 6.861265 4.434302 19 C 6.846309 5.220610 5.194584 14.214147 3.863926 20 C 6.828828 4.720922 5.226635 13.564672 3.841732 21 C 6.052614 2.196901 1.323607 12.281842 3.590661 22 C 2.314101 6.460744 7.938523 7.769160 4.806819 23 C 7.389256 5.370911 5.440735 14.485169 4.329016 24 C 2.452531 6.700419 8.606203 5.392031 5.544832 25 C 6.394847 1.322790 1.352522 11.734691 4.115877 26 C 3.740710 7.880508 9.678895 4.831222 6.832512 27 C 2.829701 6.507426 8.590809 4.830895 5.606891 28 C 4.875232 8.741077 10.607287 3.509963 7.932266 29 C 4.214158 7.521170 9.620774 3.508822 6.900013 30 C 5.069121 8.584435 10.584755 2.591070 7.966184 31 C 6.463575 9.717272 11.723746 1.162622 9.283979 32 H 3.328105 4.960909 6.079841 10.933836 2.142276 33 H 2.963918 2.728120 4.164456 9.452673 2.159490 34 H 4.060407 3.301037 3.917432 11.108600 2.193734 35 H 2.790798 5.286461 7.155500 9.309637 2.827627 36 H 4.058715 5.502769 6.954467 11.057838 2.765261 37 H 3.253325 6.381898 7.965392 10.133511 3.498863 38 H 3.783087 1.921846 4.047137 9.714301 1.932614 39 H 5.267649 3.543521 4.930880 11.510459 2.708782 40 H 7.577963 6.056711 5.750435 15.053232 4.726539 41 H 7.571039 5.296966 5.812229 13.974690 4.711793 42 H 6.405224 3.226097 2.152623 12.891238 3.998869 43 H 3.358005 7.316766 8.679154 7.739910 5.825164 44 H 7.097369 2.102586 2.149565 11.895145 4.950392 45 H 4.103020 8.289933 9.932693 5.633167 7.123142 46 H 2.450180 5.763965 7.926233 5.650178 4.825585 47 H 5.841416 9.690535 11.482523 3.493178 8.911218 48 H 4.844058 7.660697 9.818817 3.491161 7.227921 11 12 13 14 15 11 C 0.000000 12 C 2.543522 0.000000 13 C 2.523490 2.526386 0.000000 14 C 1.529587 3.901331 3.067724 0.000000 15 C 1.504652 2.904484 3.870157 2.485893 0.000000 16 C 3.154275 3.098181 1.395095 3.815050 4.484681 17 C 3.569759 3.635406 1.396194 3.629247 4.915610 18 C 3.671933 4.445991 5.904056 4.275217 2.218440 19 C 4.434500 4.399914 2.450238 4.834403 5.822707 20 C 4.743418 4.800205 2.440979 4.682760 6.168131 21 C 4.892817 2.531024 3.600979 6.106633 5.429919 22 C 3.911136 4.574082 6.187766 4.755061 2.436523 23 C 5.068548 5.082593 2.795878 5.175843 6.524706 24 C 4.937502 5.569557 7.041077 5.327291 3.581877 25 C 5.632999 3.474939 4.212952 6.558918 6.141356 26 C 6.165661 6.708337 8.336023 6.598626 4.726468 27 C 5.219634 5.820719 7.055393 5.376408 4.120706 28 C 7.357545 7.837138 9.440090 7.674268 5.974020 29 C 6.581662 7.089451 8.325764 6.647528 5.505664 30 C 7.541049 8.008234 9.440494 7.700065 6.304457 31 C 8.915348 9.330735 10.739709 9.005895 7.714758 32 H 1.094445 2.813214 2.631905 2.149692 2.107603 33 H 2.798229 1.093050 3.463044 4.147965 2.577650 34 H 2.762296 1.089996 2.829984 4.230768 3.121850 35 H 2.164938 4.183004 3.538438 1.090999 2.743793 36 H 2.170818 4.235885 2.694479 1.093033 3.440952 37 H 2.163103 4.698960 4.009530 1.093052 2.718106 38 H 3.220118 2.409074 2.729116 3.781251 3.745528 39 H 3.761394 3.869153 2.130192 3.645704 4.943920 40 H 5.144097 5.084444 3.426185 5.609222 6.462336 41 H 5.628190 5.707869 3.426236 5.391534 7.026669 42 H 5.082293 2.870988 3.907385 6.381569 5.614949 43 H 4.945516 5.449792 7.188864 5.796523 3.496602 44 H 6.480487 4.457939 5.011736 7.274263 6.977746 45 H 6.350539 6.883936 8.603166 6.902537 4.855561 46 H 4.568227 5.219869 6.209353 4.620121 3.714048 47 H 8.296398 8.740067 10.424221 8.647681 6.870319 48 H 7.046109 7.521581 8.575537 6.979237 6.137213 16 17 18 19 20 16 C 0.000000 17 C 2.371161 0.000000 18 C 6.637441 6.813868 0.000000 19 C 1.384663 2.782722 7.996215 0.000000 20 C 2.758173 1.391185 8.148445 2.424640 0.000000 21 C 3.736354 4.276733 6.825065 4.491811 4.957195 22 C 6.653474 7.290378 1.372925 8.006201 8.556391 23 C 2.367539 2.385257 8.643450 1.386479 1.385650 24 C 7.912419 7.794554 1.469474 9.262896 9.162744 25 C 4.877572 4.314244 7.248412 5.543595 5.040860 26 C 9.124744 9.152766 2.509251 10.489460 10.517540 27 C 8.112813 7.575796 2.480577 9.413441 8.946677 28 C 10.320740 10.147479 3.778042 11.677809 11.525042 29 C 9.434122 8.744645 3.759982 10.717479 10.104876 30 C 10.464713 9.969943 4.270235 11.786713 11.343156 31 C 11.810154 11.187586 5.698663 13.117590 12.550923 32 H 2.734713 3.854204 4.305726 3.965069 4.820316 33 H 4.135000 4.487162 3.624103 5.465755 5.742703 34 H 2.891162 4.123942 4.782346 4.167382 5.117647 35 H 4.549059 3.840065 4.089304 5.567749 4.989632 36 H 3.350399 3.003768 5.341981 4.131869 3.843926 37 H 4.529530 4.631358 4.293601 5.491323 5.575153 38 H 4.017007 2.896852 4.926060 5.071327 4.216686 39 H 3.351801 1.084166 6.606548 3.866826 2.148305 40 H 2.152400 3.866085 8.647410 1.083419 3.410844 41 H 3.842184 2.165439 8.917562 3.400373 1.084095 42 H 3.662435 4.768237 7.100403 4.344751 5.326901 43 H 7.571635 8.329218 2.219467 8.913734 9.582072 44 H 5.765200 4.864404 7.952211 6.326798 5.496437 45 H 9.247339 9.543910 2.742642 10.614696 10.882961 46 H 7.350070 6.615762 2.668104 8.605662 7.975079 47 H 11.252112 11.177669 4.653674 12.618011 12.553992 48 H 9.774121 8.827309 4.627753 11.002593 10.154132 21 22 23 24 25 21 C 0.000000 22 C 6.872316 0.000000 23 C 5.028775 8.844414 0.000000 24 C 7.821051 2.536906 9.797574 0.000000 25 C 2.089537 7.657712 5.590851 7.944175 0.000000 26 C 8.878544 3.025242 11.099176 1.402723 9.075916 27 C 7.971380 3.773069 9.756739 1.402198 7.739020 28 C 9.915905 4.407721 12.203763 2.424171 9.900201 29 C 9.109648 4.954629 10.991254 2.424897 8.685673 30 C 10.024927 5.214436 12.159927 2.800961 9.726563 31 C 11.251699 6.619178 13.430280 4.229410 10.803491 32 H 4.929018 4.210992 4.838312 5.685531 6.023591 33 H 3.204605 3.817431 6.125192 4.651115 3.870250 34 H 2.645223 4.596891 5.107528 6.047237 4.135145 35 H 6.389452 4.864991 5.724782 4.891388 6.512115 36 H 6.125558 5.779090 4.314536 6.391362 6.560589 37 H 6.988713 4.634571 5.931029 5.351906 7.578304 38 H 3.673036 5.658487 5.118834 5.618463 3.137038 39 H 4.665280 7.273930 3.372340 7.417912 4.257634 40 H 5.003901 8.506768 2.162145 9.977896 6.292804 41 H 5.742231 9.429265 2.144601 9.835527 5.505914 42 H 1.081234 6.941830 5.120094 8.211904 3.149290 43 H 7.607623 1.080707 9.815459 2.946414 8.461689 44 H 3.135320 8.476328 6.180352 8.507140 1.081492 45 H 9.040298 2.728956 11.342594 2.164227 9.464605 46 H 7.353541 4.037549 8.850991 2.146348 7.013160 47 H 10.776371 5.067974 13.194401 3.407364 10.821414 48 H 9.427937 5.896409 11.144380 3.408395 8.776292 26 27 28 29 30 26 C 0.000000 27 C 2.413989 0.000000 28 C 1.384450 2.788125 0.000000 29 C 2.788996 1.385363 2.426732 0.000000 30 C 2.411009 2.410398 1.402298 1.401203 0.000000 31 C 3.716519 3.716832 2.451690 2.451614 1.428450 32 H 6.803282 6.140296 8.071352 7.518914 8.389060 33 H 5.736510 4.955287 6.837726 6.194802 7.039621 34 H 7.078154 6.503543 8.297780 7.812076 8.626714 35 H 6.223880 4.686010 7.165018 5.871782 7.018435 36 H 7.680475 6.364062 8.740263 7.603672 8.711307 37 H 6.503319 5.551587 7.601602 6.801262 7.735982 38 H 6.946392 5.270151 7.801832 6.348104 7.545443 39 H 8.805838 7.019723 9.692642 8.096115 9.381250 40 H 11.145451 10.236977 12.382708 11.568384 12.581511 41 H 11.215555 9.489063 12.150210 10.569341 11.860627 42 H 9.200932 8.523497 10.318679 9.717661 10.558379 43 H 2.918487 4.318118 4.252902 5.317763 5.294727 44 H 9.638437 8.151380 10.351123 8.976491 10.051195 45 H 1.084937 3.403646 2.130555 3.873828 3.387877 46 H 3.392589 1.084201 3.872250 2.147162 3.396959 47 H 2.146458 3.872830 1.084715 3.409276 2.158885 48 H 3.873823 2.148046 3.409393 1.084837 2.157724 31 32 33 34 35 31 C 0.000000 32 H 9.789185 0.000000 33 H 8.357002 3.257039 0.000000 34 H 9.988307 2.601607 1.779382 0.000000 35 H 8.260134 3.058643 4.258980 4.740545 0.000000 36 H 9.990424 2.497017 4.714861 4.523939 1.776287 37 H 9.044818 2.474853 4.854577 4.871475 1.774275 38 H 8.713201 4.032158 2.593501 3.460718 3.483610 39 H 10.530124 4.314578 4.524460 4.583247 3.536896 40 H 13.939129 4.490027 6.143641 4.647553 6.438130 41 H 13.005414 5.800213 6.595901 6.117924 5.551580 42 H 11.831448 4.888502 3.589865 2.544970 6.821819 43 H 6.628703 5.144070 4.654887 5.376113 5.922448 44 H 11.031249 6.955572 4.763905 5.187349 7.107708 45 H 4.580240 6.833120 5.931531 7.091737 6.688086 46 H 4.595830 5.574841 4.473615 6.000994 3.829932 47 H 2.674480 8.948115 7.722739 9.135021 8.184038 48 H 2.674405 8.049480 6.690257 8.339775 6.089558 36 37 38 39 40 36 H 0.000000 37 H 1.772582 0.000000 38 H 3.984051 4.816146 0.000000 39 H 3.162179 4.703599 2.410625 0.000000 40 H 4.934924 6.136031 6.049656 4.950152 0.000000 41 H 4.515182 6.282781 4.765958 2.499247 4.299144 42 H 6.387346 7.161441 4.503428 5.333035 4.636235 43 H 6.815571 5.597165 6.651338 8.333957 9.346329 44 H 7.245012 8.324902 3.661177 4.641503 7.110824 45 H 7.989301 6.714203 7.467515 9.309138 11.181605 46 H 5.535237 4.942225 4.364300 6.003136 9.481845 47 H 9.725114 8.514292 8.830336 10.749554 13.284841 48 H 7.851002 7.215550 6.439764 8.072651 11.911460 41 42 43 44 45 41 H 0.000000 42 H 6.201690 0.000000 43 H 10.474088 7.605260 0.000000 44 H 5.771036 4.166549 9.282330 0.000000 45 H 11.652658 9.240211 2.257423 10.109980 0.000000 46 H 8.470772 7.970037 4.789440 7.399953 4.296271 47 H 13.200951 11.131828 4.702102 11.279789 2.453316 48 H 10.514160 10.125356 6.339398 8.947776 4.958631 46 47 48 46 H 0.000000 47 H 4.956961 0.000000 48 H 2.480231 4.304894 0.000000 Symmetry turned off 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 0.0625365 0.0596348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.2542532778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000418 -0.000320 0.001120 Rot= 1.000000 0.000060 -0.000033 0.000031 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 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1624 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1450 728. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75093905 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 0.000032869 -0.000009760 0.000034237 2 9 -0.000061287 -0.000011802 0.000008229 3 9 0.000016661 -0.000000310 -0.000000242 4 8 0.000092108 -0.000078973 0.000046057 5 7 -0.000087204 0.000002024 -0.000215807 6 7 -0.000040909 0.000057056 -0.000053980 7 7 0.000141388 -0.000019332 -0.000026116 8 7 -0.000105963 0.000077086 0.000097262 9 7 0.000101347 0.000016814 0.000033669 10 6 -0.000046426 0.000084850 -0.000019528 11 6 0.000017182 -0.000094942 0.000042667 12 6 0.000079337 0.000044047 0.000047501 13 6 0.000004530 -0.000019020 -0.000033141 14 6 0.000000518 -0.000000281 -0.000025329 15 6 -0.000017710 -0.000039287 0.000003254 16 6 -0.000075552 -0.000018603 0.000000300 17 6 -0.000037657 0.000000482 -0.000034582 18 6 0.000023799 -0.000047706 0.000032616 19 6 0.000062169 -0.000006644 0.000074191 20 6 0.000021933 0.000018741 -0.000011776 21 6 0.000027149 0.000117594 0.000054904 22 6 -0.000015264 0.000009592 -0.000030004 23 6 -0.000027673 0.000013529 -0.000020251 24 6 -0.000000448 -0.000011879 0.000042761 25 6 -0.000016156 -0.000182967 0.000110486 26 6 0.000038199 -0.000009926 0.000078167 27 6 0.000046672 0.000034289 -0.000131585 28 6 0.000025986 -0.000028617 0.000081662 29 6 -0.000047102 0.000019716 -0.000084155 30 6 0.000052728 0.000004547 0.000040875 31 6 -0.000211031 -0.000023614 -0.000080567 32 1 0.000063779 0.000040218 -0.000048124 33 1 -0.000013794 0.000021187 0.000030450 34 1 -0.000000647 0.000019681 -0.000044769 35 1 0.000002583 -0.000013030 -0.000022761 36 1 0.000012513 0.000013899 0.000007624 37 1 -0.000017679 0.000016800 0.000001072 38 1 -0.000048355 0.000020158 0.000042657 39 1 -0.000013740 0.000002917 -0.000006224 40 1 -0.000015771 -0.000006374 0.000007168 41 1 -0.000008024 0.000004166 -0.000018294 42 1 0.000004576 -0.000001557 -0.000020925 43 1 0.000009919 -0.000011892 0.000008032 44 1 0.000007629 -0.000025208 0.000014247 45 1 0.000009966 0.000017581 -0.000015920 46 1 0.000040675 0.000009820 0.000000584 47 1 -0.000009802 -0.000010366 0.000020196 48 1 -0.000018018 0.000005299 -0.000016788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215807 RMS 0.000052572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164475 RMS 0.000039128 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= -2.02D-06 DEPred=-2.96D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 4.2426D-01 6.6258D-02 Trust test= 6.83D-01 RLast= 2.21D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00358 0.00421 0.00479 0.00677 0.00793 Eigenvalues --- 0.00992 0.01143 0.01275 0.01497 0.01668 Eigenvalues --- 0.01697 0.01703 0.01751 0.01794 0.01939 Eigenvalues --- 0.01986 0.02075 0.02077 0.02138 0.02145 Eigenvalues --- 0.02170 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02244 0.02269 Eigenvalues --- 0.02272 0.02282 0.02399 0.02510 0.02534 Eigenvalues --- 0.02563 0.02692 0.02896 0.03859 0.04835 Eigenvalues --- 0.04888 0.05370 0.05578 0.05628 0.05706 Eigenvalues --- 0.05836 0.06702 0.07484 0.09293 0.12766 Eigenvalues --- 0.14029 0.15945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16017 0.16082 0.16209 0.16797 Eigenvalues --- 0.17284 0.18760 0.19057 0.21855 0.22193 Eigenvalues --- 0.22464 0.23044 0.23289 0.23626 0.24019 Eigenvalues --- 0.24122 0.24482 0.24728 0.24928 0.24988 Eigenvalues --- 0.24999 0.25000 0.25076 0.25176 0.25829 Eigenvalues --- 0.27163 0.27624 0.28935 0.29357 0.30047 Eigenvalues --- 0.30559 0.31944 0.33103 0.33472 0.34434 Eigenvalues --- 0.34442 0.34488 0.34627 0.34791 0.35097 Eigenvalues --- 0.35311 0.35398 0.35407 0.35478 0.35483 Eigenvalues --- 0.35556 0.35632 0.35804 0.35859 0.35990 Eigenvalues --- 0.36207 0.39765 0.41256 0.41705 0.42368 Eigenvalues --- 0.42954 0.42994 0.44902 0.45660 0.46395 Eigenvalues --- 0.46688 0.46773 0.47437 0.47624 0.47784 Eigenvalues --- 0.47865 0.48178 0.48750 0.50395 0.52466 Eigenvalues --- 0.52824 0.53319 0.55671 0.56777 0.60296 Eigenvalues --- 0.62526 0.65279 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.09066285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45625 0.08749 -0.22528 -0.20768 -0.04234 RFO-DIIS coefs: -0.03824 -0.03021 Iteration 1 RMS(Cart)= 0.00423109 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000971 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 3.30123 0.00003 -0.00034 0.00016 -0.00018 3.30105 R2 3.23278 -0.00002 0.00036 -0.00027 0.00010 3.23288 R3 2.55181 -0.00001 0.00011 -0.00014 -0.00002 2.55179 R4 2.53092 -0.00002 -0.00014 0.00011 -0.00002 2.53090 R5 2.65415 -0.00007 -0.00006 0.00005 -0.00001 2.65414 R6 1.84533 0.00003 0.00008 0.00001 0.00008 1.84542 R7 2.55052 -0.00011 0.00000 -0.00004 -0.00003 2.55048 R8 2.73640 -0.00000 0.00015 -0.00010 0.00005 2.73645 R9 2.53372 0.00008 -0.00000 0.00002 0.00001 2.53373 R10 2.45363 0.00005 -0.00022 0.00023 0.00000 2.45364 R11 2.60087 0.00006 -0.00040 0.00035 -0.00005 2.60083 R12 2.49971 -0.00000 0.00009 -0.00010 -0.00001 2.49971 R13 2.50125 -0.00008 -0.00025 0.00015 -0.00009 2.50116 R14 2.55590 0.00005 -0.00040 0.00033 -0.00006 2.55583 R15 2.19704 0.00008 -0.00018 0.00015 -0.00003 2.19701 R16 2.94752 0.00008 -0.00033 0.00044 0.00011 2.94763 R17 2.92110 0.00005 -0.00017 0.00015 -0.00002 2.92108 R18 2.89739 0.00014 -0.00056 0.00072 0.00017 2.89755 R19 2.89050 0.00001 -0.00027 0.00031 0.00004 2.89054 R20 2.84338 0.00001 -0.00004 0.00009 0.00005 2.84343 R21 2.06820 -0.00009 0.00035 -0.00040 -0.00005 2.06815 R22 2.06557 -0.00000 0.00004 -0.00002 0.00002 2.06559 R23 2.05979 -0.00005 0.00022 -0.00022 -0.00000 2.05979 R24 2.63635 0.00011 -0.00011 0.00027 0.00017 2.63652 R25 2.63842 0.00007 -0.00042 0.00036 -0.00006 2.63837 R26 2.06169 0.00001 -0.00013 0.00010 -0.00003 2.06166 R27 2.06553 -0.00002 0.00014 -0.00015 -0.00001 2.06552 R28 2.06557 -0.00002 0.00007 -0.00009 -0.00002 2.06555 R29 2.61663 -0.00004 0.00002 -0.00008 -0.00006 2.61657 R30 2.62896 -0.00002 0.00011 -0.00006 0.00005 2.62901 R31 2.04878 -0.00000 0.00005 -0.00004 0.00001 2.04878 R32 2.59445 -0.00001 0.00008 -0.00007 0.00001 2.59446 R33 2.77690 0.00004 -0.00004 0.00012 0.00008 2.77699 R34 2.62007 0.00004 -0.00004 0.00010 0.00006 2.62013 R35 2.04736 0.00002 -0.00007 0.00008 0.00002 2.04738 R36 2.61850 0.00001 -0.00015 0.00008 -0.00007 2.61843 R37 2.04864 0.00002 -0.00010 0.00011 0.00001 2.04865 R38 2.04324 -0.00002 0.00010 -0.00009 0.00001 2.04325 R39 2.04224 0.00001 -0.00011 0.00011 0.00000 2.04224 R40 2.65076 0.00005 -0.00027 0.00027 0.00000 2.65076 R41 2.64977 0.00014 -0.00048 0.00057 0.00009 2.64986 R42 2.04372 -0.00002 0.00002 -0.00003 -0.00001 2.04371 R43 2.61623 -0.00004 0.00002 -0.00011 -0.00009 2.61614 R44 2.05023 -0.00002 0.00016 -0.00013 0.00003 2.05027 R45 2.61796 -0.00006 0.00020 -0.00024 -0.00004 2.61792 R46 2.04884 -0.00004 0.00014 -0.00018 -0.00003 2.04881 R47 2.64996 0.00010 -0.00033 0.00041 0.00008 2.65004 R48 2.04981 0.00000 0.00002 0.00001 0.00003 2.04984 R49 2.64789 0.00005 -0.00026 0.00024 -0.00002 2.64787 R50 2.05004 0.00002 -0.00002 0.00006 0.00004 2.05009 R51 2.69938 -0.00008 0.00038 -0.00039 -0.00001 2.69936 A1 1.56382 0.00000 -0.00009 0.00013 0.00004 1.56387 A2 1.87009 -0.00011 -0.00002 -0.00057 -0.00059 1.86950 A3 2.09726 -0.00002 0.00035 -0.00024 0.00011 2.09737 A4 1.91082 0.00007 -0.00038 0.00050 0.00012 1.91094 A5 2.27419 -0.00005 0.00010 -0.00026 -0.00016 2.27402 A6 1.95552 -0.00002 0.00019 -0.00015 0.00005 1.95557 A7 1.79379 -0.00013 0.00027 -0.00043 -0.00016 1.79363 A8 1.79182 -0.00013 0.00017 -0.00017 -0.00001 1.79181 A9 1.87431 -0.00005 -0.00002 -0.00027 -0.00029 1.87402 A10 1.90504 -0.00003 -0.00003 -0.00049 -0.00052 1.90453 A11 1.93140 0.00001 0.00017 -0.00004 0.00014 1.93154 A12 1.91941 0.00005 0.00074 -0.00032 0.00043 1.91984 A13 1.90842 0.00001 -0.00071 0.00084 0.00013 1.90855 A14 1.92463 0.00001 -0.00015 0.00025 0.00010 1.92473 A15 1.94174 -0.00003 -0.00074 0.00060 -0.00015 1.94159 A16 1.96948 0.00002 0.00010 -0.00009 0.00002 1.96950 A17 1.85542 0.00000 0.00041 -0.00031 0.00010 1.85552 A18 1.92026 -0.00000 0.00019 -0.00004 0.00015 1.92042 A19 1.90042 0.00001 0.00006 -0.00004 0.00002 1.90044 A20 1.87299 -0.00000 0.00002 -0.00016 -0.00015 1.87284 A21 1.94415 -0.00001 0.00026 -0.00039 -0.00013 1.94402 A22 1.89310 -0.00000 0.00033 -0.00022 0.00010 1.89320 A23 1.87801 -0.00001 -0.00014 -0.00001 -0.00016 1.87786 A24 1.89586 0.00002 -0.00039 0.00045 0.00006 1.89591 A25 1.94602 0.00002 -0.00022 0.00027 0.00005 1.94607 A26 1.90577 -0.00000 0.00019 -0.00011 0.00008 1.90585 A27 2.14668 0.00011 -0.00043 0.00036 -0.00007 2.14662 A28 2.10647 -0.00006 0.00016 -0.00010 0.00005 2.10653 A29 2.03002 -0.00005 0.00027 -0.00026 0.00002 2.03004 A30 1.92482 0.00004 -0.00069 0.00069 -0.00001 1.92481 A31 1.93085 -0.00002 -0.00009 0.00000 -0.00009 1.93076 A32 1.92017 -0.00002 0.00025 -0.00023 0.00002 1.92019 A33 1.89962 -0.00001 0.00012 -0.00012 0.00000 1.89963 A34 1.89644 -0.00000 0.00018 -0.00013 0.00005 1.89649 A35 1.89120 0.00001 0.00025 -0.00022 0.00002 1.89122 A36 1.98260 0.00000 0.00008 -0.00009 -0.00001 1.98259 A37 2.10934 0.00003 0.00015 -0.00004 0.00010 2.10944 A38 2.19093 -0.00003 -0.00019 0.00011 -0.00008 2.19085 A39 2.08225 0.00007 -0.00019 0.00028 0.00009 2.08235 A40 2.04306 -0.00009 0.00039 -0.00042 -0.00003 2.04303 A41 2.15787 0.00001 -0.00020 0.00014 -0.00007 2.15781 A42 2.13387 0.00003 -0.00016 0.00018 0.00001 2.13389 A43 2.05637 0.00000 -0.00023 0.00023 -0.00000 2.05637 A44 2.09291 -0.00003 0.00039 -0.00040 -0.00001 2.09290 A45 2.00093 -0.00000 -0.00008 0.00007 -0.00001 2.00092 A46 2.07702 0.00007 -0.00047 0.00053 0.00007 2.07709 A47 2.20523 -0.00006 0.00055 -0.00061 -0.00006 2.20518 A48 2.04862 0.00000 0.00009 -0.00006 0.00003 2.04864 A49 2.11047 0.00001 0.00003 0.00001 0.00004 2.11051 A50 2.12410 -0.00001 -0.00012 0.00005 -0.00007 2.12403 A51 2.06656 -0.00001 0.00010 -0.00012 -0.00002 2.06654 A52 2.12152 0.00000 0.00002 -0.00001 0.00001 2.12153 A53 2.09511 0.00000 -0.00013 0.00014 0.00001 2.09512 A54 1.92674 0.00003 0.00018 -0.00025 -0.00007 1.92667 A55 2.14411 -0.00002 0.00021 -0.00006 0.00014 2.14425 A56 2.21230 -0.00001 -0.00038 0.00031 -0.00007 2.21223 A57 1.92188 0.00003 -0.00010 0.00003 -0.00007 1.92181 A58 2.10734 -0.00001 0.00014 -0.00008 0.00006 2.10740 A59 2.25395 -0.00001 -0.00004 0.00005 0.00001 2.25396 A60 2.06894 -0.00000 -0.00007 0.00001 -0.00006 2.06889 A61 2.08482 -0.00001 0.00017 -0.00014 0.00003 2.08485 A62 2.12942 0.00001 -0.00010 0.00013 0.00003 2.12945 A63 2.12494 -0.00008 0.00061 -0.00067 -0.00005 2.12489 A64 2.08524 0.00005 -0.00043 0.00047 0.00004 2.08529 A65 2.07300 0.00002 -0.00018 0.00019 0.00001 2.07301 A66 2.00157 0.00016 -0.00023 0.00035 0.00011 2.00169 A67 2.12325 -0.00010 0.00024 -0.00035 -0.00011 2.12313 A68 2.15836 -0.00007 -0.00001 0.00001 -0.00000 2.15836 A69 2.10941 -0.00002 0.00012 -0.00015 -0.00003 2.10938 A70 2.10097 0.00002 -0.00015 0.00021 0.00006 2.10103 A71 2.07279 -0.00000 0.00003 -0.00006 -0.00003 2.07275 A72 2.10997 0.00001 -0.00013 0.00012 -0.00001 2.10996 A73 2.07359 0.00002 -0.00037 0.00037 0.00000 2.07359 A74 2.09962 -0.00003 0.00049 -0.00049 0.00001 2.09963 A75 2.09095 -0.00003 0.00032 -0.00028 0.00004 2.09099 A76 2.09911 -0.00001 0.00027 -0.00029 -0.00002 2.09909 A77 2.09312 0.00004 -0.00059 0.00058 -0.00002 2.09310 A78 2.09031 -0.00005 0.00053 -0.00052 0.00000 2.09031 A79 2.10021 0.00001 0.00000 -0.00002 -0.00002 2.10018 A80 2.09267 0.00004 -0.00053 0.00055 0.00002 2.09269 A81 2.09272 0.00007 -0.00066 0.00064 -0.00002 2.09271 A82 2.09461 -0.00000 0.00027 -0.00017 0.00009 2.09471 A83 2.09585 -0.00007 0.00040 -0.00047 -0.00007 2.09577 A84 3.14334 -0.00016 0.00062 -0.00663 -0.00601 3.13732 A85 3.14149 -0.00001 0.00009 -0.00055 -0.00046 3.14103 D1 0.00660 -0.00000 -0.00005 0.00010 0.00005 0.00665 D2 3.12288 0.00000 0.00117 -0.00081 0.00036 3.12325 D3 -0.00427 -0.00001 0.00029 -0.00045 -0.00016 -0.00443 D4 3.13176 0.00000 0.00032 0.00012 0.00043 3.13220 D5 -2.80660 -0.00001 -0.00356 0.00071 -0.00286 -2.80946 D6 -0.72636 -0.00000 -0.00270 -0.00010 -0.00280 -0.72916 D7 1.39476 -0.00000 -0.00279 -0.00013 -0.00292 1.39184 D8 3.10142 -0.00001 0.00062 0.00036 0.00098 3.10240 D9 0.00133 -0.00004 -0.00068 0.00004 -0.00065 0.00068 D10 -0.99005 0.00000 0.00271 0.00052 0.00323 -0.98682 D11 1.09563 0.00002 0.00260 0.00069 0.00329 1.09892 D12 -3.12796 0.00000 0.00292 0.00043 0.00335 -3.12461 D13 2.10023 0.00004 0.00432 0.00093 0.00525 2.10548 D14 -2.09728 0.00005 0.00420 0.00110 0.00531 -2.09197 D15 -0.03768 0.00003 0.00453 0.00085 0.00537 -0.03231 D16 -0.00653 0.00002 0.00080 -0.00033 0.00047 -0.00606 D17 -3.13958 0.00001 -0.00010 0.00027 0.00016 -3.13942 D18 -3.10106 -0.00000 -0.00069 -0.00070 -0.00139 -3.10245 D19 0.04907 -0.00002 -0.00159 -0.00010 -0.00169 0.04738 D20 -0.00693 0.00001 -0.00020 0.00029 0.00008 -0.00685 D21 -3.12183 0.00001 -0.00150 0.00124 -0.00025 -3.12208 D22 0.00359 -0.00001 0.00044 -0.00066 -0.00022 0.00337 D23 -3.13385 -0.00001 -0.00011 -0.00026 -0.00037 -3.13423 D24 0.00430 0.00004 0.00037 0.00027 0.00064 0.00494 D25 3.14117 0.00001 0.00007 0.00022 0.00029 3.14146 D26 0.00848 -0.00000 -0.00052 0.00045 -0.00007 0.00841 D27 3.14112 0.00001 0.00043 -0.00017 0.00025 3.14138 D28 -0.00807 -0.00002 0.00009 -0.00046 -0.00037 -0.00844 D29 3.13835 0.00000 0.00040 -0.00041 -0.00002 3.13834 D30 -0.92133 -0.00003 -0.00108 -0.00048 -0.00155 -0.92288 D31 1.24687 -0.00003 -0.00133 -0.00013 -0.00145 1.24541 D32 -2.98784 -0.00002 -0.00099 -0.00057 -0.00156 -2.98940 D33 -2.99233 0.00001 -0.00144 0.00044 -0.00100 -2.99333 D34 -0.82413 0.00001 -0.00169 0.00079 -0.00090 -0.82504 D35 1.22435 0.00002 -0.00136 0.00035 -0.00101 1.22334 D36 1.17517 -0.00003 -0.00128 -0.00020 -0.00148 1.17368 D37 -2.93983 -0.00004 -0.00153 0.00015 -0.00138 -2.94121 D38 -0.89135 -0.00003 -0.00120 -0.00029 -0.00149 -0.89284 D39 1.16579 0.00003 0.00048 0.00031 0.00079 1.16657 D40 -0.91825 0.00003 0.00017 0.00054 0.00070 -0.91755 D41 -3.01912 0.00001 0.00032 0.00021 0.00054 -3.01859 D42 -3.06539 -0.00002 0.00087 -0.00049 0.00038 -3.06501 D43 1.13376 -0.00002 0.00056 -0.00026 0.00030 1.13406 D44 -0.96711 -0.00004 0.00072 -0.00058 0.00013 -0.96698 D45 -0.95943 0.00003 0.00037 0.00051 0.00089 -0.95854 D46 -3.04347 0.00003 0.00006 0.00074 0.00080 -3.04267 D47 1.13884 0.00001 0.00022 0.00042 0.00063 1.13948 D48 -3.09533 0.00000 -0.00053 0.00084 0.00032 -3.09502 D49 0.05069 -0.00001 0.00050 -0.00038 0.00011 0.05080 D50 1.12672 0.00004 -0.00017 0.00068 0.00050 1.12723 D51 -2.01044 0.00004 0.00085 -0.00055 0.00030 -2.01014 D52 -0.98581 -0.00003 -0.00055 0.00037 -0.00017 -0.98598 D53 2.16021 -0.00003 0.00048 -0.00085 -0.00038 2.15984 D54 1.12542 0.00001 0.00016 0.00046 0.00063 1.12605 D55 -0.97709 0.00000 0.00052 0.00016 0.00069 -0.97641 D56 -3.06609 0.00002 0.00011 0.00059 0.00070 -3.06539 D57 -1.07035 -0.00000 0.00044 0.00016 0.00060 -1.06975 D58 3.11032 -0.00000 0.00079 -0.00014 0.00066 3.11098 D59 1.02133 0.00001 0.00038 0.00029 0.00067 1.02200 D60 -3.11853 -0.00000 0.00027 0.00041 0.00068 -3.11785 D61 1.06214 -0.00000 0.00063 0.00011 0.00074 1.06288 D62 -1.02685 0.00001 0.00022 0.00053 0.00075 -1.02610 D63 1.92562 0.00001 -0.00197 -0.00009 -0.00206 1.92356 D64 -1.24447 0.00001 -0.00059 -0.00111 -0.00170 -1.24617 D65 -2.17763 -0.00001 -0.00272 0.00060 -0.00212 -2.17975 D66 0.93546 -0.00001 -0.00134 -0.00042 -0.00176 0.93370 D67 -0.11247 -0.00000 -0.00254 0.00044 -0.00210 -0.11457 D68 3.00062 -0.00000 -0.00116 -0.00058 -0.00174 2.99888 D69 -0.00114 -0.00000 -0.00023 -0.00006 -0.00029 -0.00143 D70 3.14125 -0.00001 0.00031 -0.00060 -0.00029 3.14096 D71 3.13620 0.00001 -0.00121 0.00112 -0.00009 3.13611 D72 -0.00459 0.00000 -0.00067 0.00058 -0.00010 -0.00469 D73 3.14115 0.00001 -0.00038 0.00058 0.00020 3.14136 D74 0.00792 0.00000 -0.00031 0.00053 0.00022 0.00814 D75 0.00370 0.00000 0.00058 -0.00057 0.00001 0.00372 D76 -3.12953 -0.00000 0.00065 -0.00062 0.00003 -3.12950 D77 -3.13868 -0.00001 0.00079 -0.00072 0.00007 -3.13861 D78 0.00295 -0.00000 0.00055 -0.00055 0.00000 0.00296 D79 0.00213 -0.00000 0.00027 -0.00020 0.00007 0.00220 D80 -3.13942 0.00000 0.00003 -0.00002 0.00001 -3.13941 D81 -0.00048 -0.00000 -0.00011 0.00019 0.00008 -0.00040 D82 -3.14086 0.00000 -0.00028 0.00028 -0.00000 -3.14086 D83 3.13258 0.00000 -0.00018 0.00024 0.00006 3.13265 D84 -0.00780 0.00000 -0.00036 0.00033 -0.00002 -0.00782 D85 0.00142 0.00001 -0.00047 0.00072 0.00025 0.00167 D86 -3.13400 -0.00000 -0.00050 0.00009 -0.00041 -3.13441 D87 3.13852 0.00001 0.00013 0.00029 0.00042 3.13893 D88 0.00309 -0.00001 0.00009 -0.00034 -0.00024 0.00285 D89 -3.03682 -0.00003 -0.00271 -0.00114 -0.00384 -3.04066 D90 0.10523 -0.00003 -0.00258 -0.00118 -0.00376 0.10147 D91 0.10945 -0.00002 -0.00333 -0.00069 -0.00402 0.10543 D92 -3.03169 -0.00002 -0.00320 -0.00073 -0.00394 -3.03562 D93 -3.14143 -0.00000 0.00010 -0.00007 0.00003 -3.14140 D94 0.00143 0.00000 0.00026 -0.00023 0.00003 0.00146 D95 0.00012 -0.00000 0.00034 -0.00025 0.00009 0.00021 D96 -3.14021 -0.00000 0.00050 -0.00040 0.00010 -3.14011 D97 3.14065 0.00000 -0.00018 0.00008 -0.00010 3.14055 D98 -0.00221 0.00000 -0.00034 0.00023 -0.00011 -0.00232 D99 -0.00213 0.00000 -0.00000 -0.00002 -0.00002 -0.00215 D100 3.13818 -0.00000 -0.00016 0.00014 -0.00003 3.13816 D101 -3.13617 -0.00000 0.00003 -0.00016 -0.00013 -3.13630 D102 0.01320 -0.00001 0.00002 -0.00038 -0.00036 0.01284 D103 0.00497 -0.00000 -0.00009 -0.00012 -0.00022 0.00476 D104 -3.12885 -0.00001 -0.00010 -0.00034 -0.00044 -3.12929 D105 3.13728 0.00000 -0.00012 0.00020 0.00008 3.13736 D106 -0.00231 0.00000 -0.00012 0.00016 0.00004 -0.00227 D107 -0.00387 0.00000 0.00000 0.00016 0.00016 -0.00371 D108 3.13973 0.00000 0.00000 0.00012 0.00012 3.13984 D109 -0.00270 0.00000 0.00013 0.00001 0.00013 -0.00256 D110 -3.14046 -0.00000 0.00004 -0.00006 -0.00002 -3.14047 D111 3.13124 0.00001 0.00013 0.00022 0.00036 3.13160 D112 -0.00652 0.00000 0.00005 0.00016 0.00021 -0.00631 D113 0.00052 -0.00000 0.00005 -0.00008 -0.00003 0.00049 D114 -3.13969 -0.00000 -0.00002 -0.00003 -0.00006 -3.13975 D115 3.14008 0.00000 0.00005 -0.00004 0.00002 3.14009 D116 -0.00014 0.00000 -0.00002 0.00001 -0.00001 -0.00015 D117 -0.00074 0.00000 -0.00007 0.00008 0.00000 -0.00074 D118 -3.14078 -0.00000 -0.00010 0.00001 -0.00009 -3.14086 D119 3.13703 0.00000 0.00002 0.00013 0.00015 3.13718 D120 -0.00300 0.00000 -0.00000 0.00007 0.00006 -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 0.023807 0.000006 NO RMS Displacement 0.004229 0.000004 NO Predicted change in Energy=-1.526144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751088 -1.695603 2.572558 2 9 0 -3.563316 -1.118895 1.737331 3 9 0 -6.998990 -1.098071 -1.433826 4 8 0 -0.862365 0.280561 -1.254676 5 7 0 -2.128689 2.035800 0.722060 6 7 0 1.549487 -1.023109 0.235196 7 7 0 -1.823752 2.733937 -0.392029 8 7 0 -3.509534 3.732671 0.718899 9 7 0 8.649281 0.940417 -1.670022 10 6 0 -1.552985 -0.211915 -0.135228 11 6 0 -0.885234 -1.563067 0.266691 12 6 0 -1.429444 0.804028 1.023216 13 6 0 -3.028579 -0.455245 -0.473582 14 6 0 -0.804122 -2.517571 -0.925802 15 6 0 0.478706 -1.382175 0.875792 16 6 0 -3.961503 -0.892914 0.466969 17 6 0 -3.506331 -0.247833 -1.768961 18 6 0 2.650328 -0.967563 1.059368 19 6 0 -5.296747 -1.116137 0.176289 20 6 0 -4.838011 -0.458631 -2.111982 21 6 0 -3.135720 2.641328 1.367775 22 6 0 2.402985 -1.300412 2.368173 23 6 0 -5.712076 -0.889664 -1.127024 24 6 0 3.945602 -0.567303 0.492323 25 6 0 -2.681800 3.739824 -0.350694 26 6 0 5.126099 -0.605699 1.249019 27 6 0 4.011391 -0.133714 -0.839581 28 6 0 6.335647 -0.218448 0.698018 29 6 0 5.216092 0.255112 -1.402326 30 6 0 6.387448 0.215777 -0.634396 31 6 0 7.633182 0.615538 -1.207793 32 1 0 -1.527725 -2.007491 1.033139 33 1 0 -0.371655 1.034303 1.174339 34 1 0 -1.845608 0.406824 1.949027 35 1 0 -0.148515 -2.106886 -1.695059 36 1 0 -1.795309 -2.680301 -1.356823 37 1 0 -0.405188 -3.483484 -0.605479 38 1 0 -1.061225 1.234537 -1.318235 39 1 0 -2.799556 0.081426 -2.522274 40 1 0 -5.984282 -1.454474 0.942211 41 1 0 -5.196539 -0.294574 -3.121844 42 1 0 -3.551271 2.263784 2.291821 43 1 0 3.085727 -1.329601 3.205397 44 1 0 -2.701181 4.501046 -1.118664 45 1 0 5.107069 -0.947644 2.278502 46 1 0 3.099566 -0.105387 -1.425435 47 1 0 7.242899 -0.252944 1.291600 48 1 0 5.256253 0.590659 -2.433206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432186 0.000000 3 F 8.744819 4.675524 0.000000 4 O 4.599584 4.266816 6.292129 0.000000 5 N 5.063676 3.611236 6.179711 2.931198 0.000000 6 N 2.559873 5.329759 8.710208 3.120305 4.808631 7 N 5.919408 4.733346 6.523245 2.772630 1.349658 8 N 7.145286 4.957599 6.336135 4.776983 2.187719 9 N 9.345027 12.845168 15.782256 9.543549 11.094437 10 C 3.852556 2.893185 5.668386 1.404511 2.473580 11 C 2.830572 3.087425 6.362860 2.390406 3.834759 12 C 3.661056 2.959899 6.377686 2.405076 1.448067 13 C 5.010323 2.369496 4.135149 2.417436 2.905971 14 C 3.915716 4.081877 6.375692 2.817995 5.020270 15 C 1.746838 4.141196 7.831410 3.016961 4.301708 16 C 5.223631 1.350349 3.589072 3.734402 3.464339 17 C 6.250634 3.613319 3.610248 2.744857 3.649392 18 C 2.535133 6.252352 9.967065 4.387668 5.654464 19 C 6.531017 2.332733 2.343166 4.864377 4.502129 20 C 7.396827 4.108286 2.353425 4.133659 4.646979 21 C 5.947079 3.802458 6.062749 4.197454 1.340793 22 C 1.710764 6.002304 10.143632 5.127087 5.863110 23 C 7.490589 3.588070 1.339294 4.990533 4.981779 24 C 3.975595 7.631392 11.125460 5.185309 6.612558 25 C 7.062152 5.361349 6.573928 4.011736 2.088165 26 C 4.698975 8.718242 12.428108 6.551003 7.738678 27 C 4.971093 8.061467 11.068497 4.908914 6.696723 28 C 6.073153 9.994020 13.532591 7.474851 8.759405 29 C 6.288184 9.424614 12.289847 6.080304 7.850457 30 C 6.760658 10.316208 13.474495 7.276589 8.813458 31 C 8.185087 11.706562 14.733907 8.502278 10.051647 32 H 2.767683 2.330047 6.070231 3.303329 4.099528 33 H 3.266184 3.891006 7.434455 2.590181 2.072370 34 H 3.398796 2.307196 6.345530 3.353568 2.058918 35 H 4.380752 4.941487 6.929283 2.530498 5.188969 36 H 4.784746 3.890710 5.439455 3.106046 5.164736 37 H 3.825363 4.588443 7.060777 3.846882 5.932563 38 H 5.196967 4.597345 6.380554 0.976553 2.438094 39 H 6.459274 4.490917 4.495684 2.323611 3.846472 40 H 6.934073 2.570196 2.608104 5.837010 5.205390 41 H 8.352446 5.192158 2.596891 4.754172 5.442237 42 H 5.853704 3.427845 6.088455 4.872476 2.130696 43 H 2.446423 6.812444 11.103041 6.170276 6.684536 44 H 7.996357 6.362681 7.065451 4.605674 3.129449 45 H 4.429502 8.688945 12.663359 7.044571 7.979952 46 H 4.901845 7.444748 10.147232 3.984346 6.044093 47 H 6.772425 10.850015 14.524930 8.512547 9.663818 48 H 7.112044 9.904582 12.411348 6.238796 8.159748 6 7 8 9 10 6 N 0.000000 7 N 5.087980 0.000000 8 N 6.960252 2.252441 0.000000 9 N 7.608703 10.702074 12.701984 0.000000 10 C 3.228093 2.969395 4.485240 10.381218 0.000000 11 C 2.494076 4.447355 5.927586 10.046157 1.559821 12 C 3.582378 2.425478 3.605043 10.433255 1.545767 13 C 4.667282 3.410152 4.380864 11.821664 1.533320 14 C 3.020068 5.376141 7.006413 10.093482 2.549873 15 C 1.298408 4.883754 6.487860 8.867576 2.553319 16 C 5.517398 4.296732 4.654438 12.921289 2.574366 17 C 5.493541 3.690253 4.694025 12.213952 2.546749 18 C 1.376298 5.985402 7.755773 6.861297 4.434626 19 C 6.847120 5.216105 5.196104 14.217242 3.863989 20 C 6.828471 4.715558 5.229317 13.566861 3.841852 21 C 6.054916 2.196986 1.323558 12.288513 3.592362 22 C 2.314076 6.462197 7.937878 7.768175 4.806406 23 C 7.389435 5.365610 5.442850 14.487671 4.329092 24 C 2.452598 6.705647 8.609307 5.391989 5.545681 25 C 6.397858 1.322787 1.352488 11.746093 4.115446 26 C 3.740885 7.883313 9.678669 4.829502 6.832376 27 C 2.829690 6.517102 8.598960 4.832536 5.609324 28 C 4.875347 8.745316 10.608457 3.507632 7.932519 29 C 4.214181 7.531578 9.629619 3.511137 6.902468 30 C 5.069211 8.592070 10.590099 2.591044 7.967595 31 C 6.463647 9.725568 11.729824 1.162608 9.285513 32 H 3.327905 4.959826 6.080771 10.934747 2.142385 33 H 2.967443 2.729624 4.163520 9.459200 2.159530 34 H 4.063077 3.300980 3.917030 11.114176 2.193761 35 H 2.789923 5.285629 7.157099 9.310633 2.827813 36 H 4.058136 5.499600 6.955099 11.058804 2.764768 37 H 3.252835 6.380768 7.966419 10.133487 3.498819 38 H 3.784962 1.920287 4.047814 9.721327 1.932242 39 H 5.266671 3.539203 4.933646 11.512605 2.708870 40 H 7.579157 6.052520 5.751585 15.056574 4.726650 41 H 7.570294 5.291452 5.815152 13.976398 4.711920 42 H 6.407113 3.226207 2.152546 12.895773 4.001600 43 H 3.357985 7.318251 8.677946 7.737947 5.824659 44 H 7.100521 2.102511 2.149528 11.908612 4.949495 45 H 4.103314 8.289876 9.928925 5.630531 7.122058 46 H 2.450031 5.776568 7.937824 5.652686 4.829308 47 H 5.841582 9.693308 11.481634 3.489014 8.910954 48 H 4.844041 7.673754 9.830921 3.495342 7.231220 11 12 13 14 15 11 C 0.000000 12 C 2.543940 0.000000 13 C 2.523727 2.526541 0.000000 14 C 1.529607 3.901631 3.066904 0.000000 15 C 1.504679 2.905556 3.870537 2.486064 0.000000 16 C 3.154781 3.098443 1.395184 3.814233 4.485752 17 C 3.569855 3.635398 1.396163 3.628300 4.915482 18 C 3.671942 4.447963 5.904438 4.275120 2.218456 19 C 4.435016 4.400040 2.450244 4.833456 5.823739 20 C 4.743660 4.800220 2.440986 4.681722 6.168242 21 C 4.894283 2.530963 3.604281 6.108280 5.430903 22 C 3.911215 4.574395 6.188034 4.755763 2.436542 23 C 5.068956 5.082624 2.795865 5.174803 6.525306 24 C 4.937553 5.572568 7.041642 5.326772 3.581959 25 C 5.632891 3.474899 4.211171 6.558309 6.142308 26 C 6.165845 6.709207 8.335992 6.599441 4.726571 27 C 5.219562 5.826840 7.056807 5.373954 4.120804 28 C 7.357660 7.838867 9.440204 7.674572 5.974079 29 C 6.581609 7.095612 8.327171 6.645136 5.505757 30 C 7.541098 8.012336 9.441277 7.699013 6.304551 31 C 8.915371 9.335102 10.740521 9.004666 7.714838 32 H 1.094418 2.813254 2.632915 2.149705 2.107497 33 H 2.798914 1.093061 3.463184 4.148908 2.579072 34 H 2.762796 1.089995 2.830481 4.231007 3.123265 35 H 2.164939 4.183685 3.537611 1.090982 2.743699 36 H 2.170771 4.235445 2.692943 1.093028 3.441052 37 H 2.163129 4.699416 4.008717 1.093043 2.718626 38 H 3.220179 2.409007 2.727505 3.781326 3.745974 39 H 3.761291 3.869091 2.130165 3.644896 4.943277 40 H 5.144745 5.084678 3.426239 5.608360 6.463733 41 H 5.628373 5.707841 3.426245 5.390514 7.026547 42 H 5.084652 2.870957 3.913282 6.384456 5.615948 43 H 4.945608 5.449868 7.189168 5.797328 3.496625 44 H 6.479994 4.457903 5.008806 7.273033 6.978669 45 H 6.350892 6.882594 8.602627 6.904666 4.855735 46 H 4.568014 5.228275 6.211488 4.615956 3.714127 47 H 8.296591 8.740638 10.424014 8.648697 6.870398 48 H 7.045980 7.529337 8.577440 6.975780 6.137304 16 17 18 19 20 16 C 0.000000 17 C 2.371222 0.000000 18 C 6.638736 6.813362 0.000000 19 C 1.384630 2.782721 7.997368 0.000000 20 C 2.758235 1.391213 8.148110 2.424652 0.000000 21 C 3.739551 4.280621 6.826241 4.495356 4.961477 22 C 6.654873 7.289980 1.372930 8.007758 8.556426 23 C 2.367557 2.385235 8.643852 1.386511 1.385613 24 C 7.913847 7.794021 1.469518 9.264022 9.162209 25 C 4.875293 4.311930 7.251163 5.540399 5.037698 26 C 9.125711 9.151781 2.509254 10.490329 10.516722 27 C 8.114832 7.575811 2.480687 9.414807 8.946313 28 C 10.321801 10.146495 3.778005 11.678640 11.524080 29 C 9.436127 8.744601 3.760056 10.718775 10.104358 30 C 10.466279 9.969405 4.270270 11.787775 11.342356 31 C 11.811731 11.187004 5.698690 13.118592 12.549983 32 H 2.736075 3.855262 4.305608 3.966640 4.821697 33 H 4.135403 4.486990 3.626715 5.465989 5.742569 34 H 2.891856 4.124319 4.784754 4.168018 5.118134 35 H 4.548293 3.838811 4.088820 5.566671 4.988181 36 H 3.348636 3.002391 5.341829 4.130025 3.842411 37 H 4.528639 4.630358 4.293920 5.490250 5.573977 38 H 4.015546 2.894670 4.927258 5.069410 4.214376 39 H 3.351870 1.084169 6.605284 3.866828 2.148325 40 H 2.152403 3.866093 8.649121 1.083427 3.410827 41 H 3.842252 2.165475 8.916769 3.400395 1.084101 42 H 3.669213 4.774954 7.100730 4.352704 5.334860 43 H 7.573186 8.328847 2.219478 8.915545 9.582210 44 H 5.761723 4.860350 7.955385 6.321915 5.491003 45 H 9.247900 9.542659 2.742674 10.615417 10.882101 46 H 7.352556 6.616356 2.668222 8.607276 7.975040 47 H 11.252920 11.176448 4.653636 12.618706 12.552891 48 H 9.776453 8.827636 4.627848 11.004018 10.153736 21 22 23 24 25 21 C 0.000000 22 C 6.871344 0.000000 23 C 5.032846 8.845300 0.000000 24 C 7.823481 2.536914 9.797803 0.000000 25 C 2.089467 7.658411 5.587255 7.948867 0.000000 26 C 8.877778 3.024976 11.099200 1.402724 9.077772 27 C 7.978376 3.773307 9.757044 1.402247 7.748685 28 C 9.916335 4.407482 12.203644 2.424113 9.903639 29 C 9.117032 4.954785 10.991414 2.424914 8.696313 30 C 10.029094 5.214423 12.159901 2.800951 9.733995 31 C 11.256405 6.619167 13.430119 4.229392 10.811783 32 H 4.930431 4.211028 4.839901 5.685414 6.023165 33 H 3.203125 3.817691 6.125196 4.654996 3.870703 34 H 2.644854 4.597921 5.108087 6.050539 4.134831 35 H 6.391392 4.865224 5.723418 4.890475 6.512209 36 H 6.126979 5.779737 4.312801 6.390787 6.558671 37 H 6.990198 4.636188 5.929837 5.351509 7.577866 38 H 3.673859 5.658297 5.116562 5.620771 3.136696 39 H 4.668896 7.272715 3.372316 7.416590 4.255996 40 H 5.007096 8.509016 2.162138 9.979582 6.289573 41 H 5.746579 9.428932 2.144579 9.834395 5.502685 42 H 1.081241 6.939920 5.128530 8.213181 3.149215 43 H 7.606020 1.080709 9.816556 2.946397 8.462224 44 H 3.135244 8.477467 6.174570 8.512529 1.081486 45 H 9.036245 2.728472 11.342613 2.164278 9.463166 46 H 7.363780 4.037917 8.851507 2.146378 7.026017 47 H 10.774895 5.067640 13.194186 3.407321 10.823077 48 H 9.438110 5.896654 11.144582 3.408431 8.790152 26 27 28 29 30 26 C 0.000000 27 C 2.414040 0.000000 28 C 1.384403 2.788109 0.000000 29 C 2.789036 1.385342 2.426747 0.000000 30 C 2.411033 2.410372 1.402341 1.401192 0.000000 31 C 3.716560 3.716763 2.451784 2.451545 1.428442 32 H 6.803307 6.140027 8.071282 7.518639 8.388895 33 H 5.737637 4.962986 6.839895 6.202359 7.044642 34 H 7.079541 6.509451 8.299934 7.818068 8.630978 35 H 6.224364 4.682955 7.165010 5.868878 7.017021 36 H 7.681163 6.361636 8.740454 7.601215 8.710149 37 H 6.505070 5.548147 7.602527 6.797857 7.734681 38 H 6.946959 5.275667 7.803215 6.353823 7.549056 39 H 8.804022 7.019028 9.690828 8.095374 9.379936 40 H 11.146977 10.238783 12.384185 11.570131 12.583129 41 H 11.214191 9.487917 12.148598 10.567960 11.859031 42 H 9.198810 8.529217 10.317598 9.723587 10.561023 43 H 2.917973 4.318431 4.252480 5.317977 5.294673 44 H 9.641113 8.161955 10.355588 8.988416 10.059882 45 H 1.084954 3.403738 2.130507 3.873887 3.387904 46 H 3.392617 1.084183 3.872215 2.147132 3.396919 47 H 2.146414 3.872827 1.084729 3.409296 2.158924 48 H 3.873886 2.148031 3.409444 1.084859 2.157744 31 32 33 34 35 31 C 0.000000 32 H 9.788988 0.000000 33 H 8.362256 3.257139 0.000000 34 H 9.992824 2.601695 1.779441 0.000000 35 H 8.258561 3.058622 4.260318 4.741121 0.000000 36 H 9.989055 2.497237 4.715067 4.523440 1.776272 37 H 9.043239 2.474613 4.855850 4.871838 1.774286 38 H 8.717114 4.032038 2.593940 3.460544 3.484271 39 H 10.528778 4.315333 4.524117 4.583496 3.535677 40 H 13.940689 4.491659 6.144061 4.648305 6.437159 41 H 13.003601 5.801566 6.595651 6.118368 5.550021 42 H 11.834526 4.891095 3.587527 2.544621 6.824714 43 H 6.628662 5.144140 4.654754 5.376960 5.922750 44 H 11.041022 6.954733 4.764751 5.187040 7.107256 45 H 4.580289 6.833351 5.929899 7.091040 6.689857 46 H 4.595735 5.574442 4.484093 6.008668 3.824751 47 H 2.674612 8.948133 7.723483 9.136108 8.184756 48 H 2.674331 8.049117 6.699592 8.347106 6.085484 36 37 38 39 40 36 H 0.000000 37 H 1.772585 0.000000 38 H 3.983256 4.816444 0.000000 39 H 3.161317 4.702732 2.408562 0.000000 40 H 4.933123 6.135023 6.047883 4.950164 0.000000 41 H 4.513907 6.281583 4.763612 2.499277 4.299122 42 H 6.390616 7.164026 4.504684 5.338846 4.643968 43 H 6.816359 5.598971 6.650960 8.332693 9.348940 44 H 7.242172 8.323920 3.660513 4.638194 7.105925 45 H 7.991277 6.718095 7.466344 9.307049 11.183050 46 H 5.531247 4.936311 4.372536 6.003133 9.483780 47 H 9.726017 8.516369 8.830760 10.747481 13.286236 48 H 7.847439 7.210488 6.447346 8.072380 11.913254 41 42 43 44 45 41 H 0.000000 42 H 6.209659 0.000000 43 H 10.473833 7.602420 0.000000 44 H 5.765198 4.166461 9.283439 0.000000 45 H 11.651376 9.234733 2.256291 10.109289 0.000000 46 H 8.469885 7.979009 4.789937 7.413635 4.296349 47 H 13.199236 11.128723 4.701477 11.282487 2.453234 48 H 10.512788 10.133987 6.339749 8.963252 4.958712 46 47 48 46 H 0.000000 47 H 4.956941 0.000000 48 H 2.480198 4.304951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760463 0.0624983 0.0596289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1214443456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000069 -0.000169 -0.000059 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3533 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1285 576. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75093979 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000059289 -0.000007652 0.000083207 2 9 -0.000034243 -0.000000983 -0.000007024 3 9 0.000004263 -0.000002935 -0.000008470 4 8 0.000040787 -0.000096556 -0.000004461 5 7 -0.000028557 -0.000023459 -0.000127520 6 7 -0.000030603 0.000039131 -0.000081579 7 7 0.000029045 -0.000013087 0.000021236 8 7 -0.000146251 0.000096196 0.000047056 9 7 0.000022798 0.000059017 -0.000196953 10 6 -0.000004897 0.000073537 -0.000051385 11 6 -0.000004325 -0.000073917 0.000062505 12 6 0.000044662 -0.000009317 0.000075787 13 6 0.000008340 -0.000031008 0.000067951 14 6 0.000003241 0.000012508 0.000001282 15 6 -0.000028266 0.000000224 -0.000051108 16 6 -0.000026724 0.000001829 -0.000031826 17 6 -0.000041955 -0.000004939 -0.000045979 18 6 0.000045739 -0.000024374 0.000038083 19 6 0.000035685 -0.000012898 0.000050976 20 6 0.000044218 0.000030967 -0.000023489 21 6 0.000039641 0.000072177 0.000032516 22 6 -0.000043959 -0.000012252 -0.000039086 23 6 -0.000026785 0.000003886 0.000015249 24 6 -0.000041362 0.000002348 0.000013014 25 6 0.000044737 -0.000081714 0.000074182 26 6 0.000016756 -0.000017236 0.000071439 27 6 0.000022025 0.000013746 -0.000082229 28 6 0.000123385 -0.000004785 0.000058806 29 6 -0.000057788 0.000010029 -0.000065308 30 6 -0.000085203 0.000042092 -0.000196927 31 6 -0.000003149 -0.000106835 0.000398776 32 1 0.000024833 0.000035105 -0.000042012 33 1 -0.000009527 0.000001985 0.000027008 34 1 0.000005370 0.000018169 -0.000029548 35 1 0.000007630 -0.000012844 -0.000031606 36 1 0.000017993 0.000007007 0.000007872 37 1 -0.000009711 0.000014632 0.000001258 38 1 -0.000016732 0.000023690 0.000010023 39 1 -0.000018862 0.000001386 -0.000010023 40 1 -0.000009614 -0.000003434 0.000006103 41 1 -0.000004681 0.000003980 -0.000014354 42 1 0.000019399 -0.000015021 -0.000025470 43 1 -0.000003477 -0.000014299 0.000010152 44 1 0.000003494 -0.000016162 0.000013038 45 1 0.000017876 0.000022069 -0.000030839 46 1 0.000027822 0.000008541 0.000000912 47 1 -0.000014488 -0.000008629 0.000010890 48 1 -0.000017871 0.000000086 -0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398776 RMS 0.000057705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373556 RMS 0.000037858 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= -7.37D-07 DEPred=-1.53D-06 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.72D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00365 0.00439 0.00676 0.00771 Eigenvalues --- 0.00992 0.01139 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 --- 0.02639 0.02890 0.03857 0.04773 0.04888 Eigenvalues --- 0.05274 0.05465 0.05617 0.05696 0.05836 Eigenvalues --- 0.06547 0.07039 0.07803 0.09337 0.12774 Eigenvalues --- 0.14222 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16014 0.16040 0.16128 0.16161 0.16961 Eigenvalues --- 0.17429 0.18706 0.19357 0.21839 0.22250 Eigenvalues --- 0.22501 0.23077 0.23303 0.23640 0.24096 Eigenvalues --- 0.24192 0.24503 0.24704 0.24933 0.24990 Eigenvalues --- 0.25000 0.25065 0.25154 0.25778 0.25879 Eigenvalues --- 0.27109 0.27718 0.29042 0.29453 0.29966 Eigenvalues --- 0.31251 0.31942 0.33310 0.33625 0.34432 Eigenvalues --- 0.34444 0.34489 0.34621 0.34802 0.35149 Eigenvalues --- 0.35376 0.35398 0.35408 0.35480 0.35483 Eigenvalues --- 0.35568 0.35642 0.35800 0.35858 0.35984 Eigenvalues --- 0.36519 0.40041 0.41314 0.41720 0.42364 Eigenvalues --- 0.42935 0.42997 0.44949 0.45821 0.46323 Eigenvalues --- 0.46741 0.46835 0.47377 0.47619 0.47756 Eigenvalues --- 0.47934 0.48188 0.48718 0.50425 0.52662 Eigenvalues --- 0.52777 0.53706 0.55781 0.56767 0.60489 Eigenvalues --- 0.62733 0.65496 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.53105461D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75699 0.70893 -0.06056 -0.16356 -0.13804 RFO-DIIS coefs: -0.01659 -0.03827 -0.04891 Iteration 1 RMS(Cart)= 0.00267929 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000363 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 3.30105 0.00007 -0.00037 0.00028 -0.00010 3.30095 R2 3.23288 -0.00005 0.00014 -0.00017 -0.00003 3.23285 R3 2.55179 -0.00002 -0.00005 -0.00001 -0.00006 2.55173 R4 2.53090 -0.00000 0.00006 -0.00002 0.00004 2.53094 R5 2.65414 -0.00002 0.00018 -0.00013 0.00005 2.65419 R6 1.84542 0.00002 0.00007 -0.00001 0.00006 1.84548 R7 2.55048 -0.00009 0.00013 -0.00018 -0.00004 2.55044 R8 2.73645 0.00004 0.00021 -0.00012 0.00009 2.73654 R9 2.53373 0.00006 -0.00016 0.00015 -0.00001 2.53372 R10 2.45364 0.00005 -0.00003 0.00009 0.00006 2.45370 R11 2.60083 0.00007 -0.00021 0.00022 0.00001 2.60084 R12 2.49971 0.00001 0.00002 -0.00003 -0.00001 2.49970 R13 2.50116 0.00001 0.00006 -0.00005 0.00001 2.50117 R14 2.55583 0.00005 -0.00021 0.00021 -0.00000 2.55583 R15 2.19701 0.00011 -0.00009 0.00011 0.00001 2.19703 R16 2.94763 0.00003 -0.00023 0.00025 0.00002 2.94765 R17 2.92108 0.00008 -0.00009 0.00013 0.00004 2.92112 R18 2.89755 0.00007 -0.00044 0.00055 0.00011 2.89766 R19 2.89054 -0.00000 -0.00015 0.00017 0.00002 2.89055 R20 2.84343 -0.00000 0.00003 -0.00001 0.00003 2.84346 R21 2.06815 -0.00006 0.00021 -0.00027 -0.00006 2.06809 R22 2.06559 -0.00001 0.00001 -0.00001 0.00001 2.06559 R23 2.05979 -0.00004 0.00015 -0.00017 -0.00002 2.05977 R24 2.63652 0.00003 -0.00007 0.00017 0.00010 2.63662 R25 2.63837 0.00008 -0.00027 0.00027 -0.00000 2.63836 R26 2.06166 0.00002 -0.00009 0.00009 0.00000 2.06166 R27 2.06552 -0.00002 0.00010 -0.00012 -0.00002 2.06551 R28 2.06555 -0.00001 0.00005 -0.00006 -0.00002 2.06554 R29 2.61657 -0.00002 0.00004 -0.00007 -0.00003 2.61654 R30 2.62901 -0.00003 0.00011 -0.00008 0.00003 2.62904 R31 2.04878 -0.00000 0.00002 -0.00002 -0.00000 2.04878 R32 2.59446 -0.00000 0.00006 -0.00005 0.00001 2.59447 R33 2.77699 0.00001 -0.00003 0.00008 0.00004 2.77703 R34 2.62013 0.00003 -0.00005 0.00008 0.00003 2.62015 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 -0.00006 0.00008 0.00001 2.04867 R38 2.04325 -0.00003 0.00007 -0.00009 -0.00001 2.04323 R39 2.04224 0.00001 -0.00006 0.00006 0.00001 2.04225 R40 2.65076 0.00007 -0.00013 0.00018 0.00005 2.65082 R41 2.64986 0.00008 -0.00030 0.00037 0.00007 2.64993 R42 2.04371 -0.00002 0.00005 -0.00006 -0.00001 2.04370 R43 2.61614 -0.00000 0.00002 -0.00005 -0.00004 2.61611 R44 2.05027 -0.00003 0.00009 -0.00010 -0.00001 2.05025 R45 2.61792 -0.00004 0.00014 -0.00016 -0.00003 2.61789 R46 2.04881 -0.00002 0.00008 -0.00011 -0.00003 2.04878 R47 2.65004 0.00005 -0.00019 0.00025 0.00006 2.65010 R48 2.04984 -0.00000 0.00000 0.00000 0.00001 2.04985 R49 2.64787 0.00006 -0.00015 0.00017 0.00002 2.64789 R50 2.05009 -0.00000 -0.00002 0.00003 0.00001 2.05010 R51 2.69936 -0.00008 0.00022 -0.00027 -0.00006 2.69931 A1 1.56387 -0.00001 0.00005 -0.00002 0.00003 1.56389 A2 1.86950 -0.00003 0.00010 -0.00044 -0.00035 1.86915 A3 2.09737 0.00004 0.00033 -0.00021 0.00012 2.09750 A4 1.91094 0.00000 -0.00029 0.00034 0.00006 1.91099 A5 2.27402 -0.00005 -0.00001 -0.00012 -0.00013 2.27389 A6 1.95557 -0.00004 0.00008 -0.00011 -0.00004 1.95553 A7 1.79363 -0.00004 0.00046 -0.00056 -0.00010 1.79353 A8 1.79181 -0.00013 0.00040 -0.00050 -0.00011 1.79170 A9 1.87402 -0.00004 0.00013 -0.00036 -0.00023 1.87379 A10 1.90453 0.00005 0.00018 -0.00031 -0.00014 1.90439 A11 1.93154 -0.00001 0.00012 -0.00003 0.00008 1.93162 A12 1.91984 -0.00003 0.00040 -0.00029 0.00011 1.91995 A13 1.90855 0.00003 -0.00047 0.00058 0.00011 1.90866 A14 1.92473 0.00000 -0.00033 0.00039 0.00006 1.92479 A15 1.94159 0.00002 -0.00033 0.00033 -0.00001 1.94159 A16 1.96950 -0.00000 0.00020 -0.00021 -0.00002 1.96948 A17 1.85552 -0.00001 0.00024 -0.00021 0.00002 1.85555 A18 1.92042 -0.00002 0.00020 -0.00014 0.00006 1.92047 A19 1.90044 0.00000 -0.00019 0.00017 -0.00002 1.90042 A20 1.87284 0.00002 -0.00011 0.00006 -0.00004 1.87280 A21 1.94402 0.00009 0.00024 -0.00021 0.00004 1.94405 A22 1.89320 -0.00002 0.00019 -0.00013 0.00006 1.89327 A23 1.87786 -0.00004 -0.00017 0.00000 -0.00017 1.87769 A24 1.89591 -0.00001 -0.00011 0.00021 0.00010 1.89601 A25 1.94607 -0.00002 -0.00018 0.00018 -0.00001 1.94606 A26 1.90585 0.00000 0.00004 -0.00007 -0.00003 1.90583 A27 2.14662 0.00007 -0.00048 0.00045 -0.00003 2.14659 A28 2.10653 -0.00003 0.00026 -0.00022 0.00004 2.10656 A29 2.03004 -0.00004 0.00022 -0.00023 -0.00001 2.03003 A30 1.92481 0.00005 -0.00029 0.00042 0.00013 1.92494 A31 1.93076 -0.00001 -0.00004 -0.00002 -0.00006 1.93071 A32 1.92019 -0.00002 0.00013 -0.00017 -0.00004 1.92015 A33 1.89963 -0.00001 0.00003 -0.00005 -0.00002 1.89961 A34 1.89649 -0.00001 0.00007 -0.00007 -0.00000 1.89649 A35 1.89122 0.00001 0.00010 -0.00012 -0.00002 1.89120 A36 1.98259 0.00001 0.00001 0.00000 0.00002 1.98261 A37 2.10944 -0.00000 0.00003 -0.00002 0.00001 2.10946 A38 2.19085 -0.00001 -0.00003 0.00001 -0.00003 2.19082 A39 2.08235 0.00003 -0.00019 0.00025 0.00006 2.08240 A40 2.04303 -0.00005 0.00034 -0.00038 -0.00004 2.04300 A41 2.15781 0.00002 -0.00015 0.00013 -0.00002 2.15778 A42 2.13389 0.00002 -0.00012 0.00014 0.00002 2.13391 A43 2.05637 0.00001 0.00002 0.00006 0.00008 2.05645 A44 2.09290 -0.00003 0.00010 -0.00020 -0.00010 2.09280 A45 2.00092 0.00000 -0.00002 0.00002 0.00001 2.00092 A46 2.07709 0.00005 -0.00022 0.00030 0.00009 2.07718 A47 2.20518 -0.00005 0.00023 -0.00033 -0.00010 2.20508 A48 2.04864 -0.00000 0.00002 -0.00002 -0.00000 2.04864 A49 2.11051 0.00000 -0.00002 0.00003 0.00002 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00001 -0.00002 2.12401 A51 2.06654 -0.00001 0.00001 -0.00005 -0.00003 2.06651 A52 2.12153 0.00000 -0.00004 0.00002 -0.00001 2.12151 A53 2.09512 0.00000 0.00003 0.00002 0.00005 2.09516 A54 1.92667 0.00006 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2.10998 A73 2.07359 0.00002 -0.00012 0.00018 0.00005 2.07365 A74 2.09963 -0.00002 0.00015 -0.00022 -0.00007 2.09956 A75 2.09099 -0.00004 0.00017 -0.00021 -0.00003 2.09096 A76 2.09909 0.00000 0.00010 -0.00014 -0.00004 2.09905 A77 2.09310 0.00004 -0.00028 0.00035 0.00007 2.09317 A78 2.09031 -0.00004 0.00026 -0.00031 -0.00005 2.09026 A79 2.10018 0.00000 -0.00003 -0.00000 -0.00003 2.10015 A80 2.09269 0.00004 -0.00024 0.00031 0.00008 2.09277 A81 2.09271 0.00007 -0.00036 0.00042 0.00007 2.09277 A82 2.09471 -0.00011 0.00014 -0.00022 -0.00008 2.09463 A83 2.09577 0.00005 0.00021 -0.00020 0.00001 2.09578 A84 3.13732 0.00037 0.00223 0.00157 0.00380 3.14112 A85 3.14103 0.00002 0.00023 -0.00012 0.00011 3.14114 D1 0.00665 -0.00000 -0.00001 0.00001 -0.00000 0.00664 D2 3.12325 -0.00000 0.00044 -0.00037 0.00008 3.12332 D3 -0.00443 -0.00000 0.00028 -0.00034 -0.00006 -0.00449 D4 3.13220 0.00000 0.00020 0.00005 0.00025 3.13245 D5 -2.80946 0.00001 -0.00286 0.00118 -0.00168 -2.81114 D6 -0.72916 -0.00002 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0.00016 0.00018 0.00512 D25 3.14146 0.00001 0.00004 0.00017 0.00021 -3.14152 D26 0.00841 -0.00002 -0.00034 0.00013 -0.00021 0.00821 D27 3.14138 -0.00000 0.00008 -0.00005 0.00002 3.14140 D28 -0.00844 0.00001 0.00020 -0.00019 0.00001 -0.00843 D29 3.13834 0.00000 0.00018 -0.00020 -0.00001 3.13832 D30 -0.92288 0.00001 -0.00070 -0.00020 -0.00089 -0.92377 D31 1.24541 -0.00000 -0.00055 -0.00028 -0.00084 1.24458 D32 -2.98940 0.00001 -0.00043 -0.00045 -0.00088 -2.99028 D33 -2.99333 -0.00001 -0.00121 0.00055 -0.00065 -2.99398 D34 -0.82504 -0.00002 -0.00106 0.00047 -0.00059 -0.82563 D35 1.22334 -0.00001 -0.00094 0.00030 -0.00064 1.22269 D36 1.17368 -0.00001 -0.00075 -0.00012 -0.00087 1.17281 D37 -2.94121 -0.00002 -0.00061 -0.00021 -0.00081 -2.94202 D38 -0.89284 -0.00001 -0.00048 -0.00038 -0.00086 -0.89369 D39 1.16657 0.00003 0.00045 0.00023 0.00067 1.16725 D40 -0.91755 0.00001 0.00013 0.00038 0.00051 -0.91704 D41 -3.01859 0.00002 0.00027 0.00021 0.00048 -3.01811 D42 -3.06501 -0.00000 0.00094 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-3.11753 D61 1.06288 -0.00001 0.00029 0.00002 0.00030 1.06318 D62 -1.02610 0.00000 0.00010 0.00028 0.00038 -1.02572 D63 1.92356 -0.00000 -0.00140 0.00022 -0.00119 1.92237 D64 -1.24617 -0.00001 -0.00089 -0.00021 -0.00110 -1.24727 D65 -2.17975 0.00000 -0.00155 0.00039 -0.00116 -2.18092 D66 0.93370 -0.00000 -0.00103 -0.00004 -0.00107 0.93263 D67 -0.11457 0.00000 -0.00173 0.00055 -0.00118 -0.11575 D68 2.99888 0.00000 -0.00122 0.00013 -0.00109 2.99779 D69 -0.00143 0.00000 -0.00019 0.00003 -0.00015 -0.00158 D70 3.14096 0.00000 0.00008 -0.00023 -0.00015 3.14081 D71 3.13611 0.00000 -0.00063 0.00059 -0.00004 3.13607 D72 -0.00469 0.00000 -0.00037 0.00033 -0.00003 -0.00472 D73 3.14136 0.00000 -0.00015 0.00029 0.00014 3.14150 D74 0.00814 0.00000 -0.00007 0.00022 0.00015 0.00829 D75 0.00372 0.00000 0.00029 -0.00026 0.00003 0.00375 D76 -3.12950 -0.00000 0.00036 -0.00032 0.00004 -3.12946 D77 -3.13861 -0.00001 0.00043 -0.00042 0.00001 -3.13860 D78 0.00296 -0.00000 0.00029 -0.00030 -0.00001 0.00295 D79 0.00220 -0.00000 0.00017 -0.00017 0.00001 0.00221 D80 -3.13941 -0.00000 0.00003 -0.00004 -0.00001 -3.13943 D81 -0.00040 -0.00000 -0.00003 0.00003 0.00000 -0.00040 D82 -3.14086 0.00000 -0.00015 0.00017 0.00002 -3.14085 D83 3.13265 -0.00000 -0.00010 0.00010 -0.00001 3.13264 D84 -0.00782 0.00000 -0.00022 0.00023 0.00001 -0.00781 D85 0.00167 0.00000 -0.00050 0.00061 0.00011 0.00179 D86 -3.13441 -0.00000 -0.00041 0.00017 -0.00024 -3.13465 D87 3.13893 0.00000 0.00008 0.00013 0.00021 3.13914 D88 0.00285 -0.00000 0.00017 -0.00031 -0.00014 0.00271 D89 -3.04066 -0.00002 -0.00159 -0.00080 -0.00240 -3.04306 D90 0.10147 -0.00002 -0.00152 -0.00088 -0.00240 0.09906 D91 0.10543 -0.00002 -0.00220 -0.00030 -0.00250 0.10294 D92 -3.03562 -0.00002 -0.00212 -0.00038 -0.00250 -3.03813 D93 -3.14140 -0.00000 0.00012 -0.00014 -0.00002 -3.14142 D94 0.00146 0.00000 0.00011 -0.00009 0.00003 0.00149 D95 0.00021 -0.00001 0.00027 -0.00026 0.00000 0.00022 D96 -3.14011 -0.00000 0.00026 -0.00021 0.00005 -3.14006 D97 3.14055 0.00001 -0.00019 0.00020 0.00001 3.14057 D98 -0.00232 0.00000 -0.00018 0.00015 -0.00003 -0.00236 D99 -0.00215 0.00000 -0.00007 0.00007 -0.00000 -0.00215 D100 3.13816 -0.00000 -0.00006 0.00002 -0.00005 3.13811 D101 -3.13630 -0.00000 0.00001 -0.00014 -0.00013 -3.13643 D102 0.01284 -0.00001 -0.00002 -0.00027 -0.00030 0.01254 D103 0.00476 -0.00000 -0.00006 -0.00006 -0.00012 0.00463 D104 -3.12929 -0.00001 -0.00010 -0.00019 -0.00029 -3.12958 D105 3.13736 0.00000 -0.00005 0.00015 0.00010 3.13746 D106 -0.00227 0.00000 -0.00004 0.00012 0.00008 -0.00219 D107 -0.00371 0.00000 0.00002 0.00007 0.00009 -0.00361 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 -3.14050 D111 3.13160 0.00001 0.00010 0.00014 0.00024 3.13184 D112 -0.00631 0.00000 0.00004 0.00010 0.00014 -0.00617 D113 0.00049 -0.00000 0.00002 -0.00004 -0.00002 0.00047 D114 -3.13975 -0.00000 -0.00001 -0.00002 -0.00003 -3.13978 D115 3.14009 -0.00000 0.00001 -0.00001 0.00000 3.14009 D116 -0.00015 0.00000 -0.00003 0.00002 -0.00001 -0.00016 D117 -0.00074 -0.00000 -0.00003 0.00003 -0.00000 -0.00075 D118 -3.14086 -0.00000 -0.00006 0.00000 -0.00006 -3.14092 D119 3.13718 0.00000 0.00003 0.00006 0.00010 3.13728 D120 -0.00294 0.00000 0.00000 0.00004 0.00004 -0.00290 D121 0.00177 0.00000 -0.00001 -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 0.000374 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.015255 0.000006 NO RMS Displacement 0.002679 0.000004 NO Predicted change in Energy=-1.352585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751328 -1.693399 2.572861 2 9 0 -3.564432 -1.119895 1.736223 3 9 0 -6.998089 -1.098353 -1.437031 4 8 0 -0.861775 0.281987 -1.253308 5 7 0 -2.130676 2.035607 0.723705 6 7 0 1.549939 -1.022792 0.235037 7 7 0 -1.827472 2.733665 -0.390878 8 7 0 -3.511164 3.732798 0.723039 9 7 0 8.648892 0.937279 -1.674565 10 6 0 -1.553064 -0.211321 -0.134608 11 6 0 -0.884879 -1.562404 0.266852 12 6 0 -1.430546 0.804166 1.024374 13 6 0 -3.028404 -0.455016 -0.474069 14 6 0 -0.803674 -2.516560 -0.925924 15 6 0 0.479074 -1.381270 0.875887 16 6 0 -3.961827 -0.893377 0.465743 17 6 0 -3.505425 -0.247138 -1.769641 18 6 0 2.650748 -0.966801 1.059233 19 6 0 -5.296823 -1.116766 0.174125 20 6 0 -4.836856 -0.458089 -2.113593 21 6 0 -3.136279 2.641464 1.371326 22 6 0 2.403268 -1.298540 2.368301 23 6 0 -5.711392 -0.889762 -1.129353 24 6 0 3.946235 -0.567379 0.492026 25 6 0 -2.685334 3.739644 -0.348023 26 6 0 5.126120 -0.602789 1.249873 27 6 0 4.012909 -0.137695 -0.841139 28 6 0 6.335912 -0.216559 0.698740 29 6 0 5.217852 0.250109 -1.404037 30 6 0 6.388566 0.213692 -0.634961 31 6 0 7.634564 0.612436 -1.208418 32 1 0 -1.527109 -2.007229 1.033242 33 1 0 -0.372977 1.035116 1.176028 34 1 0 -1.846778 0.406265 1.949842 35 1 0 -0.148068 -2.105736 -1.695110 36 1 0 -1.794852 -2.679176 -1.356981 37 1 0 -0.404775 -3.482550 -0.605820 38 1 0 -1.062381 1.235609 -1.317167 39 1 0 -2.798337 0.082616 -2.522441 40 1 0 -5.984772 -1.455650 0.939443 41 1 0 -5.194776 -0.293670 -3.123618 42 1 0 -3.550208 2.264069 2.296150 43 1 0 3.085971 -1.327389 3.205573 44 1 0 -2.705982 4.500749 -1.116067 45 1 0 5.106433 -0.941419 2.280431 46 1 0 3.101607 -0.111598 -1.427879 47 1 0 7.242647 -0.248716 1.293249 48 1 0 5.258655 0.582587 -2.435894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433357 0.000000 3 F 8.745672 4.675469 0.000000 4 O 4.598241 4.266958 6.292332 0.000000 5 N 5.062688 3.610823 6.179175 2.931531 0.000000 6 N 2.559866 5.331021 8.710356 3.119934 4.810356 7 N 5.918855 4.731967 6.520282 2.772559 1.349634 8 N 7.143829 4.957621 6.337552 4.778421 2.187740 9 N 9.345192 12.846429 15.780628 9.542518 11.097617 10 C 3.851904 2.893288 5.668459 1.404537 2.473665 11 C 2.830549 3.087859 6.363168 2.390230 3.834893 12 C 3.660084 2.960103 6.377745 2.404996 1.448113 13 C 5.010363 2.369553 4.135164 2.417574 2.905819 14 C 3.916263 4.081603 6.375211 2.818230 5.020401 15 C 1.746787 4.142274 7.831832 3.016251 4.302209 16 C 5.224347 1.350316 3.589075 3.734560 3.463900 17 C 6.250515 3.613346 3.610249 2.745079 3.649333 18 C 2.535115 6.253816 9.967381 4.386928 5.655886 19 C 6.531965 2.332668 2.343175 4.864537 4.501553 20 C 7.397069 4.108301 2.353424 4.133893 4.646740 21 C 5.945436 3.803194 6.065203 4.198715 1.340788 22 C 1.710750 6.003740 10.144267 5.125878 5.863266 23 C 7.491259 3.588025 1.339316 4.990705 4.981278 24 C 3.975579 7.633048 11.125710 5.185034 6.614987 25 C 7.061173 5.360225 6.572063 4.012518 2.088059 26 C 4.698780 8.719497 12.428253 6.550086 7.739449 27 C 4.971270 8.063723 11.068877 4.910047 6.701912 28 C 6.072971 9.995459 13.532726 7.474339 8.761050 29 C 6.288305 9.426912 12.290185 6.081579 7.855963 30 C 6.760590 10.318098 13.474691 7.276982 8.817189 31 C 8.184980 11.708519 14.734097 8.502882 10.055766 32 H 2.767705 2.330715 6.071237 3.303254 4.099345 33 H 3.264965 3.891437 7.434506 2.589943 2.072458 34 H 3.398072 2.307625 6.345928 3.353483 2.058826 35 H 4.381154 4.941405 6.928507 2.530966 5.189617 36 H 4.785232 3.889819 5.438665 3.106424 5.164418 37 H 3.826440 4.588109 7.060248 3.847055 5.932658 38 H 5.196243 4.596939 6.379214 0.976584 2.438526 39 H 6.458827 4.491009 4.495634 2.323944 3.846740 40 H 6.935389 2.570143 2.608084 5.837177 5.204755 41 H 8.352559 5.192179 2.596927 4.754401 5.442070 42 H 5.851610 3.430004 6.093473 4.873908 2.130693 43 H 2.446395 6.813950 11.103806 6.168988 6.684520 44 H 7.995539 6.361142 7.062234 4.606288 3.129323 45 H 4.429214 8.689760 12.663476 7.042978 7.978836 46 H 4.902226 7.447435 10.147789 3.986700 6.051164 47 H 6.772130 10.851182 14.524974 8.511654 9.664455 48 H 7.112224 9.907163 12.411731 6.240876 8.166795 6 7 8 9 10 6 N 0.000000 7 N 5.090152 0.000000 8 N 6.961936 2.252531 0.000000 9 N 7.608127 10.706496 12.705526 0.000000 10 C 3.228584 2.968823 4.486177 10.381265 0.000000 11 C 2.494099 4.447168 5.928292 10.045412 1.559830 12 C 3.583870 2.425583 3.605088 10.435376 1.545789 13 C 4.667593 3.408349 4.382227 11.821121 1.533378 14 C 3.019713 5.375806 7.007428 10.091604 2.549881 15 C 1.298441 4.884418 6.488378 8.867153 2.553325 16 C 5.518110 4.294729 4.655189 12.921395 2.574443 17 C 5.493367 3.688048 4.696102 12.212260 2.546827 18 C 1.376305 5.987547 7.756830 6.861261 4.434867 19 C 6.847677 5.213582 5.196937 14.216881 3.864049 20 C 6.828331 4.712901 5.231393 13.564851 3.841948 21 C 6.056283 2.197007 1.323564 12.291133 3.593437 22 C 2.314093 6.463042 7.937365 7.768621 4.806160 23 C 7.389600 5.362779 5.444301 14.486307 4.329144 24 C 2.452688 6.709106 8.611486 5.391947 5.546327 25 C 6.399867 1.322784 1.352486 11.750644 4.115544 26 C 3.741038 7.885203 9.678716 4.830535 6.832389 27 C 2.829801 6.523611 8.604595 4.831408 5.611120 28 C 4.875507 8.748253 10.609568 3.509101 7.932871 29 C 4.214312 7.538643 9.635834 3.509618 6.904323 30 C 5.069329 8.597274 10.594004 2.591028 7.968719 31 C 6.463761 9.731296 11.734328 1.162616 9.286774 32 H 3.327833 4.959275 6.081168 10.934045 2.142390 33 H 2.969521 2.730534 4.163040 9.462006 2.159624 34 H 4.064535 3.300929 3.916765 11.116536 2.193766 35 H 2.789527 5.285946 7.158655 9.308430 2.828072 36 H 4.057802 5.498479 6.955977 11.056735 2.764592 37 H 3.252439 6.380564 7.967231 10.131436 3.498793 38 H 3.786018 1.920298 4.049065 9.722426 1.932051 39 H 5.266224 3.537541 4.936101 11.510360 2.709031 40 H 7.579936 6.050062 5.752004 15.056669 4.726730 41 H 7.569898 5.288795 5.817539 13.973622 4.712008 42 H 6.408054 3.226215 2.152525 12.897480 4.003089 43 H 3.358014 7.319053 8.677019 7.738898 5.824351 44 H 7.102665 2.102442 2.149507 11.914000 4.949351 45 H 4.103524 8.289823 9.926568 5.632096 7.121402 46 H 2.450150 5.785042 7.945726 5.650962 4.832024 47 H 5.841741 9.695253 11.481378 3.491708 8.910932 48 H 4.844140 7.682605 9.839330 3.492726 7.233652 11 12 13 14 15 11 C 0.000000 12 C 2.544061 0.000000 13 C 2.523880 2.526662 0.000000 14 C 1.529615 3.901775 3.066522 0.000000 15 C 1.504692 2.905999 3.870753 2.486131 0.000000 16 C 3.155117 3.098564 1.395237 3.813842 4.486408 17 C 3.569943 3.635503 1.396162 3.627891 4.915415 18 C 3.671957 4.449101 5.904718 4.275000 2.218461 19 C 4.435362 4.400113 2.450264 4.833003 5.824381 20 C 4.743855 4.800320 2.441014 4.681284 6.168336 21 C 4.895015 2.530922 3.606288 6.109306 5.431264 22 C 3.911218 4.574456 6.188187 4.756045 2.436528 23 C 5.069227 5.082673 2.795859 5.174316 6.525675 24 C 4.937655 5.574433 7.042127 5.326492 3.582035 25 C 5.633066 3.474910 4.210553 6.558559 6.142898 26 C 6.165979 6.709712 8.336070 6.599929 4.726620 27 C 5.219748 5.830819 7.058011 5.372677 4.121002 28 C 7.357829 7.840012 9.440485 7.674844 5.974152 29 C 6.581824 7.099673 8.328432 6.643932 5.505949 30 C 7.541272 8.015021 9.442053 7.698522 6.304654 31 C 8.915563 9.338006 10.741397 9.004126 7.714936 32 H 1.094387 2.813067 2.633484 2.149676 2.107452 33 H 2.799242 1.093065 3.463323 4.149470 2.579728 34 H 2.762854 1.089984 2.830793 4.230957 3.123819 35 H 2.165040 4.184241 3.537252 1.090983 2.743754 36 H 2.170730 4.235238 2.692224 1.093018 3.441075 37 H 2.163104 4.699540 4.008335 1.093035 2.718827 38 H 3.220171 2.409253 2.726586 3.781372 3.746148 39 H 3.761326 3.869287 2.130213 3.644621 4.942977 40 H 5.145161 5.084777 3.426281 5.607932 6.464586 41 H 5.628515 5.707933 3.426267 5.390072 7.026484 42 H 5.085659 2.870836 3.916608 6.385892 5.616116 43 H 4.945600 5.449778 7.189324 5.797649 3.496606 44 H 6.480023 4.457908 5.007566 7.273070 6.979298 45 H 6.351058 6.881631 8.602292 6.905878 4.855787 46 H 4.568262 5.233792 6.213269 4.613786 3.714443 47 H 8.296743 8.741003 10.424033 8.649343 6.870429 48 H 7.046193 7.534452 8.579086 6.973991 6.137510 16 17 18 19 20 16 C 0.000000 17 C 2.371259 0.000000 18 C 6.639560 6.813142 0.000000 19 C 1.384615 2.782729 7.998111 0.000000 20 C 2.758284 1.391227 8.147995 2.424681 0.000000 21 C 3.741218 4.283219 6.826907 4.497281 4.964258 22 C 6.655698 7.289765 1.372937 8.008674 8.556467 23 C 2.367556 2.385209 8.644144 1.386526 1.385598 24 C 7.914822 7.793903 1.469541 9.264826 9.162089 25 C 4.874067 4.311378 7.252914 5.538703 5.036591 26 C 9.126339 9.151367 2.509246 10.490907 10.516403 27 C 8.116367 7.576242 2.480790 9.415968 8.946515 28 C 10.322587 10.146219 3.777997 11.679303 11.523815 29 C 9.437698 8.745083 3.760133 10.719950 10.104562 30 C 10.467463 9.969499 4.270263 11.788683 11.342298 31 C 11.812983 11.187189 5.698655 13.119540 12.549968 32 H 2.736891 3.855879 4.305538 3.967587 4.822533 33 H 4.135630 4.487023 3.628253 5.466138 5.742603 34 H 2.892240 4.124633 4.786045 4.168406 5.118514 35 H 4.547951 3.838201 4.088636 5.566128 4.987445 36 H 3.347713 3.001859 5.341692 4.129069 3.841806 37 H 4.528210 4.629946 4.293904 5.489752 5.573517 38 H 4.014739 2.893395 4.928003 5.068344 4.213024 39 H 3.351942 1.084168 6.604710 3.866836 2.148273 40 H 2.152406 3.866109 8.650175 1.083434 3.410846 41 H 3.842307 2.165485 8.916366 3.400442 1.084108 42 H 3.672776 4.778998 7.100728 4.357029 5.339611 43 H 7.574067 8.328637 2.219508 8.916573 9.582296 44 H 5.759849 4.858878 7.957423 6.319298 5.488693 45 H 9.248175 9.541971 2.742692 10.615790 10.881638 46 H 7.354527 6.617253 2.668403 8.608739 7.975553 47 H 11.253470 11.175972 4.653596 12.619202 12.552482 48 H 9.778305 8.828445 4.627926 11.005367 10.154124 21 22 23 24 25 21 C 0.000000 22 C 6.870530 0.000000 23 C 5.035291 8.845812 0.000000 24 C 7.825078 2.536878 9.798089 0.000000 25 C 2.089380 7.658694 5.585597 7.951971 0.000000 26 C 8.877340 3.024710 11.099312 1.402752 9.079031 27 C 7.983084 3.773462 9.757597 1.402285 7.755217 28 C 9.916808 4.407245 12.203797 2.424121 9.906066 29 C 9.122101 4.954870 10.991957 2.424944 8.703584 30 C 10.032045 5.214310 12.160222 2.800920 9.739114 31 C 11.259800 6.619004 13.430465 4.229332 10.817579 32 H 4.930931 4.210997 4.840844 5.685383 6.022950 33 H 3.202239 3.817722 6.125244 4.657407 3.870943 34 H 2.644544 4.598300 5.108461 6.052454 4.134583 35 H 6.392836 4.865408 5.722696 4.890135 6.513128 36 H 6.127993 5.779974 4.311972 6.390508 6.558369 37 H 6.990978 4.636853 5.929319 5.351147 7.578094 38 H 3.674979 5.658208 5.115249 5.622293 3.137420 39 H 4.671545 7.272115 3.372255 7.416114 4.256139 40 H 5.008671 8.510320 2.162148 9.980687 6.287682 41 H 5.749516 9.428744 2.144600 9.833914 5.501713 42 H 1.081233 6.938392 5.133365 8.213929 3.149124 43 H 7.604779 1.080712 9.817163 2.946354 8.462319 44 H 3.135158 8.478031 6.171731 8.516095 1.081479 45 H 9.033595 2.728068 11.342603 2.164338 9.462175 46 H 7.370625 4.038253 8.852322 2.146431 7.034688 47 H 10.774105 5.067293 13.194206 3.407321 10.824306 48 H 9.445042 5.896793 11.145258 3.408457 8.799613 26 27 28 29 30 26 C 0.000000 27 C 2.414100 0.000000 28 C 1.384384 2.788152 0.000000 29 C 2.789102 1.385328 2.426831 0.000000 30 C 2.411018 2.410337 1.402372 1.401205 0.000000 31 C 3.716485 3.716716 2.451731 2.451540 1.428413 32 H 6.803296 6.140054 8.071276 7.518671 8.388880 33 H 5.738314 4.967942 6.841322 6.207281 7.047899 34 H 7.080215 6.513171 8.301179 7.821885 8.633607 35 H 6.224856 4.681472 7.165299 5.867523 7.016498 36 H 7.681597 6.360449 8.740698 7.600062 8.709669 37 H 6.505953 5.546113 7.602989 6.795869 7.733856 38 H 6.947441 5.279313 7.804321 6.357679 7.551578 39 H 8.803246 7.019144 9.690202 8.095565 9.379709 40 H 11.147899 10.240172 12.385175 11.571530 12.584313 41 H 11.213557 9.487650 12.147968 10.567661 11.858525 42 H 9.197404 8.532984 10.317006 9.727605 10.562892 43 H 2.917536 4.318618 4.252090 5.318075 5.294503 44 H 9.642903 8.169103 10.358685 8.996555 10.065839 45 H 1.084946 3.403816 2.130443 3.873946 3.387869 46 H 3.392679 1.084166 3.872242 2.147067 3.396856 47 H 2.146378 3.872873 1.084732 3.409395 2.158997 48 H 3.873959 2.148006 3.409552 1.084866 2.157809 31 32 33 34 35 31 C 0.000000 32 H 9.788971 0.000000 33 H 8.365701 3.257035 0.000000 34 H 9.995647 2.601403 1.779419 0.000000 35 H 8.258008 3.058654 4.261334 4.741460 0.000000 36 H 9.988528 2.497272 4.715277 4.523022 1.776250 37 H 9.042291 2.474415 4.856470 4.871721 1.774280 38 H 8.719922 4.031922 2.594513 3.460699 3.484738 39 H 10.528665 4.315826 4.524191 4.583834 3.535151 40 H 13.941901 4.492638 6.144277 4.648724 6.436661 41 H 13.003114 5.802374 6.595633 6.118741 5.549187 42 H 11.836766 4.892020 3.586056 2.544217 6.826413 43 H 6.628419 5.144095 4.654547 5.377214 5.922966 44 H 11.047823 6.954354 4.765209 5.186793 7.108014 45 H 4.580173 6.833397 5.928772 7.090323 6.691064 46 H 4.595660 5.574544 4.490881 6.013625 3.822091 47 H 2.674606 8.948106 7.723969 9.136616 8.185443 48 H 2.674422 8.049140 6.705672 8.351823 6.083461 36 37 38 39 40 36 H 0.000000 37 H 1.772560 0.000000 38 H 3.982919 4.816585 0.000000 39 H 3.161135 4.702445 2.407410 0.000000 40 H 4.932140 6.134536 6.046908 4.950179 0.000000 41 H 4.513438 6.281112 4.762210 2.499184 4.299157 42 H 6.392364 7.165111 4.505893 5.342553 4.648017 43 H 6.816646 5.599709 6.650786 8.332067 9.350411 44 H 7.241514 8.323999 3.661011 4.637490 7.103117 45 H 7.992391 6.720209 7.465684 9.305999 11.183806 46 H 5.529267 4.932932 4.377901 6.003759 9.485408 47 H 9.726626 8.517465 8.831250 10.746657 13.287080 48 H 7.845707 7.207562 6.452402 8.072954 11.914779 41 42 43 44 45 41 H 0.000000 42 H 6.214540 0.000000 43 H 10.473681 7.600296 0.000000 44 H 5.762882 4.166375 9.283882 0.000000 45 H 11.650675 9.231081 2.255466 10.108769 0.000000 46 H 8.469867 7.984913 4.790330 7.422874 4.296451 47 H 13.198493 11.126798 4.700901 11.284389 2.453115 48 H 10.512612 10.139808 6.339929 8.973816 4.958778 46 47 48 46 H 0.000000 47 H 4.956970 0.000000 48 H 2.480090 4.305089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760061 0.0624762 0.0596288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0146829202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000069 -0.000017 -0.000201 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 3.33D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3572 3022. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2419 768. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094106 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 0.000058200 -0.000012285 0.000101265 2 9 -0.000011443 0.000000694 0.000002907 3 9 0.000017224 0.000000500 -0.000005339 4 8 -0.000012167 -0.000055659 -0.000009465 5 7 0.000010773 -0.000046096 -0.000078605 6 7 -0.000036597 0.000017006 -0.000062656 7 7 -0.000014380 -0.000010769 0.000041052 8 7 -0.000111050 0.000072654 0.000034599 9 7 0.000078581 0.000026794 -0.000056208 10 6 0.000018863 0.000070036 -0.000068275 11 6 -0.000005513 -0.000059861 0.000059611 12 6 0.000014312 -0.000016630 0.000072671 13 6 0.000010011 -0.000032588 0.000110586 14 6 0.000003663 0.000014840 0.000009834 15 6 -0.000015051 0.000021706 -0.000090555 16 6 -0.000003036 0.000015854 -0.000063650 17 6 -0.000043268 -0.000006726 -0.000048747 18 6 0.000053690 -0.000005941 0.000036793 19 6 0.000023642 -0.000012230 0.000032447 20 6 0.000058279 0.000031458 -0.000019358 21 6 0.000017236 0.000055181 0.000022190 22 6 -0.000047539 -0.000018470 -0.000040809 23 6 -0.000051674 -0.000007274 0.000021463 24 6 -0.000040118 0.000003753 0.000008763 25 6 0.000052676 -0.000029591 0.000025735 26 6 -0.000003737 -0.000020236 0.000063369 27 6 0.000023847 0.000000626 -0.000039694 28 6 0.000087990 0.000001922 0.000024134 29 6 -0.000031663 0.000018529 -0.000073145 30 6 0.000001003 0.000003313 -0.000019043 31 6 -0.000120778 -0.000037887 0.000096322 32 1 0.000001107 0.000025254 -0.000028820 33 1 -0.000005556 -0.000006838 0.000015794 34 1 0.000005551 0.000009329 -0.000017153 35 1 0.000007855 -0.000007067 -0.000024987 36 1 0.000014769 0.000003266 0.000005424 37 1 -0.000004134 0.000010283 0.000000827 38 1 0.000005447 0.000006057 -0.000002461 39 1 -0.000013574 0.000001677 -0.000006957 40 1 -0.000005522 -0.000001301 0.000002811 41 1 -0.000005018 0.000003338 -0.000008256 42 1 0.000019309 -0.000022927 -0.000021641 43 1 -0.000007930 -0.000014072 0.000006577 44 1 0.000001155 -0.000007334 0.000011248 45 1 0.000012091 0.000018077 -0.000028748 46 1 0.000015213 0.000006067 0.000000636 47 1 -0.000013567 -0.000005976 0.000003042 48 1 -0.000009173 -0.000000456 0.000004469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120778 RMS 0.000037214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097826 RMS 0.000022378 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= -1.27D-06 DEPred=-1.35D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.2426D-01 3.0777D-02 Trust test= 9.42D-01 RLast= 1.03D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00214 0.00365 0.00439 0.00680 0.00773 Eigenvalues --- 0.00996 0.01175 0.01275 0.01497 0.01640 Eigenvalues --- 0.01701 0.01712 0.01797 0.01824 0.01984 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02182 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02389 0.02509 0.02527 0.02588 Eigenvalues --- 0.02664 0.02877 0.03879 0.04852 0.04905 Eigenvalues --- 0.05385 0.05617 0.05685 0.05766 0.05850 Eigenvalues --- 0.06669 0.07562 0.08566 0.09316 0.12789 Eigenvalues --- 0.14583 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16016 0.16047 0.16083 0.16260 0.17035 Eigenvalues --- 0.17574 0.18755 0.19893 0.21980 0.22307 Eigenvalues --- 0.22611 0.23051 0.23335 0.23669 0.24132 Eigenvalues --- 0.24243 0.24591 0.24820 0.24929 0.25000 Eigenvalues --- 0.25013 0.25071 0.25176 0.25783 0.25882 Eigenvalues --- 0.26909 0.27755 0.29048 0.29635 0.29880 Eigenvalues --- 0.30890 0.31998 0.33425 0.33550 0.34426 Eigenvalues --- 0.34445 0.34477 0.34553 0.34781 0.35075 Eigenvalues --- 0.35377 0.35403 0.35427 0.35469 0.35483 Eigenvalues --- 0.35532 0.35614 0.35833 0.35842 0.35974 Eigenvalues --- 0.36161 0.40071 0.41214 0.41691 0.42398 Eigenvalues --- 0.42950 0.43127 0.45079 0.45792 0.46195 Eigenvalues --- 0.46750 0.46952 0.47536 0.47626 0.47687 Eigenvalues --- 0.48030 0.48177 0.48692 0.49594 0.52299 Eigenvalues --- 0.52884 0.53602 0.55556 0.56909 0.60431 Eigenvalues --- 0.62963 0.65202 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.00457764D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41476 -0.18655 0.01841 -0.12115 -0.07341 RFO-DIIS coefs: -0.02360 -0.00284 -0.00791 -0.01770 Iteration 1 RMS(Cart)= 0.00384577 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000768 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 3.30095 0.00008 -0.00018 0.00030 0.00012 3.30107 R2 3.23285 -0.00005 0.00012 -0.00021 -0.00010 3.23275 R3 2.55173 -0.00000 -0.00001 -0.00002 -0.00003 2.55169 R4 2.53094 -0.00002 -0.00002 0.00001 -0.00002 2.53092 R5 2.65419 -0.00001 0.00007 -0.00004 0.00003 2.65422 R6 1.84548 0.00000 0.00007 -0.00001 0.00006 1.84554 R7 2.55044 -0.00006 0.00008 -0.00018 -0.00011 2.55033 R8 2.73654 0.00003 0.00009 0.00004 0.00012 2.73666 R9 2.53372 0.00005 -0.00006 0.00010 0.00005 2.53377 R10 2.45370 0.00002 -0.00002 0.00007 0.00005 2.45374 R11 2.60084 0.00006 -0.00007 0.00014 0.00007 2.60091 R12 2.49970 0.00001 -0.00001 0.00002 0.00001 2.49971 R13 2.50117 0.00003 -0.00000 0.00004 0.00004 2.50121 R14 2.55583 0.00004 -0.00009 0.00012 0.00003 2.55586 R15 2.19703 0.00010 -0.00004 0.00010 0.00005 2.19708 R16 2.94765 0.00002 0.00008 -0.00002 0.00006 2.94771 R17 2.92112 0.00005 -0.00001 0.00016 0.00014 2.92126 R18 2.89766 0.00002 -0.00005 0.00013 0.00008 2.89775 R19 2.89055 -0.00001 0.00000 -0.00002 -0.00002 2.89053 R20 2.84346 -0.00001 0.00006 -0.00006 -0.00000 2.84345 R21 2.06809 -0.00003 0.00003 -0.00010 -0.00007 2.06802 R22 2.06559 -0.00000 0.00001 -0.00001 0.00000 2.06560 R23 2.05977 -0.00002 0.00005 -0.00010 -0.00005 2.05972 R24 2.63662 -0.00002 0.00005 -0.00003 0.00002 2.63663 R25 2.63836 0.00006 -0.00010 0.00017 0.00007 2.63843 R26 2.06166 0.00002 -0.00005 0.00008 0.00002 2.06168 R27 2.06551 -0.00002 0.00002 -0.00007 -0.00005 2.06546 R28 2.06554 -0.00001 0.00000 -0.00003 -0.00003 2.06551 R29 2.61654 -0.00001 -0.00004 -0.00001 -0.00004 2.61650 R30 2.62904 -0.00003 0.00006 -0.00008 -0.00002 2.62902 R31 2.04878 -0.00000 0.00001 -0.00001 -0.00000 2.04878 R32 2.59447 -0.00000 0.00001 -0.00000 0.00000 2.59448 R33 2.77703 0.00000 0.00005 -0.00001 0.00004 2.77707 R34 2.62015 0.00002 0.00004 0.00002 0.00006 2.62021 R35 2.04739 0.00001 -0.00000 0.00002 0.00002 2.04741 R36 2.61840 0.00004 -0.00006 0.00009 0.00003 2.61843 R37 2.04867 0.00001 -0.00001 0.00003 0.00003 2.04869 R38 2.04323 -0.00002 0.00004 -0.00008 -0.00004 2.04319 R39 2.04225 0.00000 -0.00001 0.00001 0.00000 2.04225 R40 2.65082 0.00005 -0.00003 0.00013 0.00010 2.65092 R41 2.64993 0.00005 -0.00000 0.00012 0.00011 2.65005 R42 2.04370 -0.00001 0.00002 -0.00004 -0.00002 2.04368 R43 2.61611 0.00002 -0.00006 0.00006 -0.00000 2.61610 R44 2.05025 -0.00003 0.00005 -0.00011 -0.00006 2.05019 R45 2.61789 -0.00002 0.00000 -0.00005 -0.00005 2.61784 R46 2.04878 -0.00001 -0.00000 -0.00004 -0.00005 2.04873 R47 2.65010 0.00003 0.00001 0.00007 0.00008 2.65018 R48 2.04985 -0.00001 0.00002 -0.00003 -0.00001 2.04984 R49 2.64789 0.00004 -0.00005 0.00010 0.00006 2.64795 R50 2.05010 -0.00001 0.00003 -0.00003 0.00000 2.05010 R51 2.69931 -0.00006 0.00005 -0.00017 -0.00012 2.69919 A1 1.56389 -0.00001 0.00006 -0.00010 -0.00004 1.56385 A2 1.86915 0.00001 -0.00022 0.00000 -0.00021 1.86894 A3 2.09750 0.00004 0.00021 0.00010 0.00031 2.09780 A4 1.91099 -0.00002 -0.00006 -0.00001 -0.00007 1.91092 A5 2.27389 -0.00002 -0.00009 -0.00006 -0.00016 2.27373 A6 1.95553 -0.00003 0.00008 -0.00015 -0.00006 1.95547 A7 1.79353 0.00001 0.00020 -0.00021 -0.00001 1.79352 A8 1.79170 -0.00009 0.00031 -0.00052 -0.00021 1.79149 A9 1.87379 -0.00002 -0.00001 -0.00022 -0.00023 1.87356 A10 1.90439 0.00006 -0.00012 0.00045 0.00033 1.90472 A11 1.93162 -0.00002 0.00012 -0.00001 0.00011 1.93173 A12 1.91995 -0.00005 0.00029 -0.00052 -0.00023 1.91972 A13 1.90866 0.00002 -0.00016 0.00009 -0.00007 1.90860 A14 1.92479 0.00000 -0.00012 0.00020 0.00008 1.92487 A15 1.94159 0.00003 -0.00015 0.00021 0.00006 1.94165 A16 1.96948 -0.00001 0.00009 -0.00020 -0.00010 1.96938 A17 1.85555 -0.00002 0.00009 -0.00017 -0.00008 1.85546 A18 1.92047 -0.00003 0.00017 -0.00022 -0.00005 1.92042 A19 1.90042 0.00000 -0.00006 0.00013 0.00007 1.90049 A20 1.87280 0.00002 -0.00015 0.00027 0.00012 1.87292 A21 1.94405 0.00008 0.00006 0.00027 0.00033 1.94438 A22 1.89327 -0.00002 0.00011 0.00002 0.00013 1.89340 A23 1.87769 -0.00003 -0.00015 -0.00014 -0.00029 1.87739 A24 1.89601 -0.00001 -0.00001 0.00009 0.00008 1.89609 A25 1.94606 -0.00002 -0.00007 -0.00009 -0.00015 1.94591 A26 1.90583 0.00001 0.00006 -0.00016 -0.00010 1.90573 A27 2.14659 0.00004 -0.00024 0.00027 0.00003 2.14662 A28 2.10656 -0.00002 0.00015 -0.00014 0.00001 2.10658 A29 2.03003 -0.00002 0.00009 -0.00013 -0.00004 2.02998 A30 1.92494 0.00003 -0.00012 0.00031 0.00019 1.92513 A31 1.93071 -0.00000 -0.00005 -0.00001 -0.00006 1.93065 A32 1.92015 -0.00002 0.00006 -0.00016 -0.00010 1.92005 A33 1.89961 -0.00001 0.00002 -0.00003 -0.00001 1.89960 A34 1.89649 -0.00001 0.00006 -0.00006 -0.00001 1.89648 A35 1.89120 0.00000 0.00004 -0.00006 -0.00002 1.89118 A36 1.98261 0.00001 -0.00004 0.00007 0.00003 1.98264 A37 2.10946 -0.00000 0.00009 -0.00009 0.00001 2.10946 A38 2.19082 -0.00000 -0.00005 0.00000 -0.00004 2.19078 A39 2.08240 0.00000 -0.00004 0.00006 0.00001 2.08242 A40 2.04300 -0.00003 0.00012 -0.00017 -0.00005 2.04295 A41 2.15778 0.00003 -0.00008 0.00011 0.00003 2.15782 A42 2.13391 0.00001 -0.00004 0.00007 0.00003 2.13394 A43 2.05645 0.00001 -0.00002 0.00010 0.00009 2.05653 A44 2.09280 -0.00002 0.00006 -0.00018 -0.00012 2.09268 A45 2.00092 -0.00000 -0.00001 0.00000 -0.00001 2.00091 A46 2.07718 0.00002 -0.00001 0.00010 0.00009 2.07727 A47 2.20508 -0.00002 0.00002 -0.00010 -0.00008 2.20500 A48 2.04864 -0.00000 0.00002 -0.00003 -0.00000 2.04864 A49 2.11053 0.00000 0.00003 0.00002 0.00005 2.11057 A50 2.12401 -0.00000 -0.00005 0.00001 -0.00004 2.12397 A51 2.06651 -0.00000 -0.00000 -0.00002 -0.00002 2.06649 A52 2.12151 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09516 0.00000 -0.00000 0.00002 0.00002 2.09518 A54 1.92669 0.00005 -0.00014 0.00030 0.00016 1.92685 A55 2.14427 -0.00005 0.00015 -0.00033 -0.00018 2.14408 A56 2.21219 0.00000 0.00000 0.00003 0.00003 2.21223 A57 1.92180 0.00004 -0.00009 0.00017 0.00008 1.92188 A58 2.10738 -0.00004 0.00008 -0.00021 -0.00013 2.10725 A59 2.25400 -0.00000 0.00001 0.00004 0.00005 2.25405 A60 2.06885 0.00001 -0.00005 0.00006 0.00001 2.06887 A61 2.08484 -0.00001 0.00004 -0.00005 -0.00001 2.08483 A62 2.12949 -0.00001 0.00001 -0.00001 0.00000 2.12949 A63 2.12482 -0.00002 0.00004 -0.00010 -0.00006 2.12476 A64 2.08536 0.00001 -0.00002 0.00007 0.00005 2.08540 A65 2.07301 0.00001 -0.00002 0.00003 0.00001 2.07302 A66 2.00182 0.00005 -0.00031 0.00045 0.00013 2.00195 A67 2.12303 -0.00003 0.00013 -0.00024 -0.00011 2.12291 A68 2.15833 -0.00002 0.00018 -0.00020 -0.00002 2.15831 A69 2.10938 -0.00001 0.00001 -0.00002 -0.00001 2.10937 A70 2.10109 0.00002 0.00002 0.00010 0.00012 2.10121 A71 2.07269 -0.00001 -0.00003 -0.00008 -0.00011 2.07258 A72 2.10998 0.00001 -0.00003 0.00007 0.00004 2.11002 A73 2.07365 0.00000 -0.00004 0.00006 0.00002 2.07366 A74 2.09956 -0.00001 0.00007 -0.00013 -0.00006 2.09950 A75 2.09096 -0.00003 0.00006 -0.00014 -0.00008 2.09088 A76 2.09905 0.00000 0.00002 -0.00005 -0.00003 2.09902 A77 2.09317 0.00003 -0.00009 0.00019 0.00011 2.09328 A78 2.09026 -0.00003 0.00008 -0.00019 -0.00010 2.09016 A79 2.10015 0.00001 -0.00002 0.00002 -0.00000 2.10015 A80 2.09277 0.00002 -0.00006 0.00017 0.00011 2.09288 A81 2.09277 0.00005 -0.00010 0.00024 0.00014 2.09291 A82 2.09463 -0.00003 0.00004 -0.00012 -0.00009 2.09454 A83 2.09578 -0.00001 0.00007 -0.00012 -0.00005 2.09573 A84 3.14112 0.00003 0.00069 -0.00039 0.00030 3.14143 A85 3.14114 0.00001 0.00001 0.00056 0.00057 3.14170 D1 0.00664 -0.00000 0.00002 -0.00004 -0.00002 0.00662 D2 3.12332 -0.00001 0.00020 -0.00036 -0.00016 3.12317 D3 -0.00449 0.00000 0.00006 -0.00000 0.00006 -0.00443 D4 3.13245 0.00000 0.00038 0.00006 0.00044 3.13289 D5 -2.81114 0.00002 -0.00282 0.00073 -0.00208 -2.81323 D6 -0.73092 -0.00002 -0.00254 0.00023 -0.00231 -0.73323 D7 1.39011 0.00001 -0.00269 0.00077 -0.00192 1.38819 D8 3.10317 0.00002 0.00096 0.00077 0.00173 3.10490 D9 0.00038 0.00000 -0.00031 0.00019 -0.00012 0.00026 D10 -0.98518 -0.00002 0.00226 -0.00102 0.00125 -0.98393 D11 1.10074 0.00000 0.00236 -0.00073 0.00163 1.10237 D12 -3.12287 -0.00002 0.00241 -0.00098 0.00142 -3.12145 D13 2.10846 -0.00000 0.00384 -0.00030 0.00354 2.11199 D14 -2.08881 0.00002 0.00393 -0.00002 0.00392 -2.08489 D15 -0.02924 0.00000 0.00398 -0.00027 0.00372 -0.02552 D16 -0.00572 0.00001 0.00034 0.00011 0.00045 -0.00527 D17 -3.13930 -0.00000 0.00004 -0.00006 -0.00002 -3.13932 D18 -3.10334 -0.00001 -0.00111 -0.00055 -0.00166 -3.10500 D19 0.04627 -0.00002 -0.00141 -0.00072 -0.00213 0.04414 D20 -0.00678 0.00000 -0.00009 0.00008 -0.00002 -0.00680 D21 -3.12210 0.00000 -0.00029 0.00041 0.00012 -3.12198 D22 0.00326 0.00000 0.00014 -0.00008 0.00007 0.00332 D23 -3.13443 -0.00000 -0.00022 0.00002 -0.00020 -3.13464 D24 0.00512 -0.00001 0.00019 -0.00044 -0.00025 0.00487 D25 -3.14152 0.00000 0.00018 0.00007 0.00025 -3.14127 D26 0.00821 -0.00001 -0.00020 -0.00035 -0.00056 0.00765 D27 3.14140 -0.00000 0.00011 -0.00018 -0.00007 3.14133 D28 -0.00843 0.00001 0.00000 0.00051 0.00051 -0.00792 D29 3.13832 0.00000 0.00001 -0.00001 -0.00000 3.13832 D30 -0.92377 0.00002 -0.00090 0.00023 -0.00067 -0.92444 D31 1.24458 0.00000 -0.00073 -0.00005 -0.00077 1.24381 D32 -2.99028 0.00001 -0.00081 0.00007 -0.00074 -2.99102 D33 -2.99398 -0.00001 -0.00091 0.00011 -0.00080 -2.99478 D34 -0.82563 -0.00003 -0.00074 -0.00016 -0.00090 -0.82653 D35 1.22269 -0.00002 -0.00082 -0.00005 -0.00086 1.22183 D36 1.17281 0.00000 -0.00085 0.00014 -0.00071 1.17210 D37 -2.94202 -0.00002 -0.00067 -0.00014 -0.00081 -2.94283 D38 -0.89369 -0.00000 -0.00075 -0.00003 -0.00078 -0.89447 D39 1.16725 0.00002 0.00002 0.00027 0.00030 1.16754 D40 -0.91704 -0.00000 -0.00015 0.00003 -0.00012 -0.91716 D41 -3.01811 0.00001 -0.00017 0.00022 0.00004 -3.01807 D42 -3.06463 0.00000 0.00011 -0.00004 0.00007 -3.06456 D43 1.13427 -0.00002 -0.00006 -0.00028 -0.00034 1.13393 D44 -0.96680 -0.00000 -0.00008 -0.00009 -0.00018 -0.96698 D45 -0.95793 0.00000 0.00003 -0.00013 -0.00011 -0.95803 D46 -3.04221 -0.00002 -0.00014 -0.00038 -0.00052 -3.04273 D47 1.13991 -0.00000 -0.00017 -0.00019 -0.00036 1.13954 D48 -3.09489 -0.00002 0.00044 -0.00041 0.00003 -3.09486 D49 0.05081 -0.00002 0.00041 -0.00021 0.00020 0.05100 D50 1.12752 -0.00000 0.00047 -0.00019 0.00029 1.12781 D51 -2.00997 -0.00000 0.00044 0.00002 0.00046 -2.00951 D52 -0.98593 0.00004 0.00029 0.00028 0.00057 -0.98536 D53 2.15977 0.00004 0.00025 0.00048 0.00073 2.16050 D54 1.12635 0.00000 0.00049 -0.00020 0.00029 1.12664 D55 -0.97612 -0.00001 0.00057 -0.00036 0.00021 -0.97591 D56 -3.06502 0.00000 0.00052 -0.00018 0.00034 -3.06469 D57 -1.06946 0.00001 0.00035 0.00007 0.00042 -1.06905 D58 3.11125 0.00000 0.00044 -0.00010 0.00034 3.11159 D59 1.02235 0.00001 0.00038 0.00009 0.00047 1.02281 D60 -3.11753 -0.00000 0.00047 -0.00021 0.00026 -3.11727 D61 1.06318 -0.00001 0.00056 -0.00038 0.00018 1.06336 D62 -1.02572 -0.00000 0.00050 -0.00019 0.00031 -1.02541 D63 1.92237 -0.00001 -0.00172 0.00027 -0.00146 1.92092 D64 -1.24727 -0.00001 -0.00152 -0.00008 -0.00160 -1.24887 D65 -2.18092 0.00001 -0.00172 0.00023 -0.00149 -2.18241 D66 0.93263 0.00000 -0.00152 -0.00012 -0.00164 0.93099 D67 -0.11575 0.00001 -0.00179 0.00042 -0.00137 -0.11712 D68 2.99779 0.00000 -0.00158 0.00007 -0.00152 2.99627 D69 -0.00158 0.00000 -0.00017 0.00016 -0.00001 -0.00159 D70 3.14081 0.00000 -0.00015 0.00026 0.00010 3.14091 D71 3.13607 0.00000 -0.00014 -0.00003 -0.00017 3.13590 D72 -0.00472 0.00000 -0.00012 0.00006 -0.00006 -0.00478 D73 3.14150 -0.00000 0.00006 -0.00008 -0.00002 3.14148 D74 0.00829 -0.00000 0.00009 -0.00013 -0.00004 0.00825 D75 0.00375 0.00000 0.00003 0.00011 0.00014 0.00388 D76 -3.12946 0.00000 0.00006 0.00006 0.00011 -3.12935 D77 -3.13860 -0.00000 0.00012 -0.00004 0.00008 -3.13853 D78 0.00295 -0.00000 0.00005 0.00002 0.00007 0.00301 D79 0.00221 -0.00000 0.00010 -0.00013 -0.00004 0.00217 D80 -3.13943 -0.00000 0.00003 -0.00007 -0.00004 -3.13947 D81 -0.00040 -0.00000 0.00008 -0.00020 -0.00011 -0.00051 D82 -3.14085 0.00000 -0.00003 0.00005 0.00001 -3.14083 D83 3.13264 -0.00000 0.00005 -0.00014 -0.00009 3.13255 D84 -0.00781 0.00000 -0.00006 0.00010 0.00004 -0.00777 D85 0.00179 -0.00000 -0.00013 0.00004 -0.00008 0.00170 D86 -3.13465 -0.00000 -0.00048 -0.00002 -0.00051 -3.13515 D87 3.13914 -0.00000 0.00027 -0.00006 0.00021 3.13935 D88 0.00271 -0.00000 -0.00009 -0.00013 -0.00021 0.00249 D89 -3.04306 -0.00002 -0.00282 -0.00099 -0.00381 -3.04686 D90 0.09906 -0.00002 -0.00274 -0.00121 -0.00394 0.09512 D91 0.10294 -0.00002 -0.00323 -0.00088 -0.00411 0.09883 D92 -3.03813 -0.00002 -0.00315 -0.00110 -0.00425 -3.04237 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 0.00022 -0.00000 0.00015 -0.00023 -0.00007 0.00014 D96 -3.14006 -0.00000 0.00009 -0.00002 0.00007 -3.13999 D97 3.14057 0.00001 -0.00017 0.00032 0.00016 3.14072 D98 -0.00236 0.00000 -0.00010 0.00012 0.00001 -0.00234 D99 -0.00215 0.00000 -0.00006 0.00008 0.00003 -0.00212 D100 3.13811 -0.00000 0.00001 -0.00012 -0.00011 3.13799 D101 -3.13643 -0.00000 -0.00007 -0.00022 -0.00030 -3.13673 D102 0.01254 -0.00001 -0.00023 -0.00035 -0.00058 0.01196 D103 0.00463 -0.00000 -0.00016 -0.00000 -0.00016 0.00448 D104 -3.12958 -0.00000 -0.00031 -0.00013 -0.00045 -3.13002 D105 3.13746 0.00000 0.00003 0.00021 0.00024 3.13770 D106 -0.00219 0.00000 0.00001 0.00020 0.00021 -0.00198 D107 -0.00361 0.00000 0.00011 -0.00001 0.00010 -0.00351 D108 3.13991 0.00000 0.00009 -0.00002 0.00007 3.13999 D109 -0.00249 0.00000 0.00011 0.00001 0.00012 -0.00237 D110 -3.14050 -0.00000 -0.00001 -0.00002 -0.00004 -3.14053 D111 3.13184 0.00000 0.00026 0.00014 0.00040 3.13225 D112 -0.00617 0.00000 0.00014 0.00010 0.00025 -0.00592 D113 0.00047 0.00000 -0.00002 0.00001 -0.00001 0.00046 D114 -3.13978 -0.00000 -0.00003 -0.00001 -0.00004 -3.13983 D115 3.14009 0.00000 0.00000 0.00002 0.00002 3.14011 D116 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D117 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00077 D118 -3.14092 -0.00000 -0.00009 0.00001 -0.00008 -3.14100 D119 3.13728 0.00000 0.00011 0.00003 0.00013 3.13741 D120 -0.00290 0.00000 0.00003 0.00004 0.00008 -0.00282 D121 0.00175 -0.00000 -0.00003 -0.00000 -0.00003 0.00171 D122 -3.14126 0.00000 0.00005 -0.00002 0.00002 -3.14124 D123 -3.14118 0.00000 -0.00002 0.00002 0.00000 -3.14118 D124 -0.00101 0.00000 0.00006 -0.00000 0.00006 -0.00095 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.023113 0.000006 NO RMS Displacement 0.003845 0.000004 NO Predicted change in Energy=-4.879449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751267 -1.690044 2.573084 2 9 0 -3.565686 -1.120949 1.734769 3 9 0 -6.997016 -1.100754 -1.440946 4 8 0 -0.861604 0.283826 -1.252276 5 7 0 -2.132900 2.035691 0.726153 6 7 0 1.550196 -1.022075 0.234501 7 7 0 -1.830799 2.734715 -0.388056 8 7 0 -3.511922 3.734270 0.729586 9 7 0 8.650505 0.931444 -1.676754 10 6 0 -1.553477 -0.210378 -0.134313 11 6 0 -0.884687 -1.561335 0.266693 12 6 0 -1.432284 0.804183 1.025720 13 6 0 -3.028473 -0.454886 -0.474882 14 6 0 -0.802976 -2.515083 -0.926360 15 6 0 0.479208 -1.379664 0.875694 16 6 0 -3.962297 -0.894186 0.464106 17 6 0 -3.504727 -0.247023 -1.770778 18 6 0 2.650949 -0.965412 1.058790 19 6 0 -5.296905 -1.118421 0.171476 20 6 0 -4.835765 -0.458709 -2.115750 21 6 0 -3.136735 2.641993 1.376147 22 6 0 2.403253 -1.295773 2.368168 23 6 0 -5.710718 -0.891268 -1.132249 24 6 0 3.946711 -0.567114 0.491363 25 6 0 -2.687544 3.741536 -0.342613 26 6 0 5.125689 -0.597747 1.250923 27 6 0 4.014663 -0.143592 -0.843770 28 6 0 6.335820 -0.213016 0.699489 29 6 0 5.219900 0.242718 -1.407004 30 6 0 6.389654 0.210987 -0.636208 31 6 0 7.635945 0.608231 -1.209911 32 1 0 -1.526743 -2.006605 1.032919 33 1 0 -0.374940 1.035386 1.178567 34 1 0 -1.849083 0.405149 1.950416 35 1 0 -0.147314 -2.104023 -1.695391 36 1 0 -1.794027 -2.677817 -1.357600 37 1 0 -0.403967 -3.481047 -0.606361 38 1 0 -1.064279 1.237001 -1.316764 39 1 0 -2.797390 0.083349 -2.523071 40 1 0 -5.985195 -1.458059 0.936167 41 1 0 -5.193051 -0.294298 -3.126015 42 1 0 -3.549455 2.263862 2.301185 43 1 0 3.085894 -1.324297 3.205501 44 1 0 -2.708718 4.503381 -1.109893 45 1 0 5.105069 -0.931148 2.283132 46 1 0 3.104112 -0.121123 -1.431780 47 1 0 7.241792 -0.241416 1.295340 48 1 0 5.261647 0.570356 -2.440370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434268 0.000000 3 F 8.746176 4.675425 0.000000 4 O 4.596836 4.267071 6.292531 0.000000 5 N 5.060700 3.610341 6.180067 2.932475 0.000000 6 N 2.559968 5.332244 8.710232 3.119722 4.812157 7 N 5.917255 4.731000 6.519907 2.773638 1.349577 8 N 7.141180 4.958471 6.343071 4.780955 2.187894 9 N 9.345120 12.848585 15.780695 9.543574 11.102935 10 C 3.851138 2.893371 5.668525 1.404553 2.474057 11 C 2.830610 3.088194 6.363076 2.390067 3.835067 12 C 3.658333 2.959779 6.378046 2.405352 1.448177 13 C 5.010205 2.369556 4.135185 2.417718 2.906461 14 C 3.916947 4.081395 6.374265 2.818431 5.020861 15 C 1.746850 4.143201 7.831892 3.015498 4.302339 16 C 5.224831 1.350298 3.589069 3.734699 3.464035 17 C 6.250195 3.613353 3.610225 2.745314 3.650665 18 C 2.535146 6.255213 9.967458 4.386303 5.657074 19 C 6.532600 2.332597 2.343202 4.864696 4.501890 20 C 7.397046 4.108304 2.353420 4.134115 4.648002 21 C 5.942707 3.804253 6.070086 4.200689 1.340813 22 C 1.710700 6.004997 10.144576 5.124650 5.862726 23 C 7.491648 3.587995 1.339306 4.990908 4.982120 24 C 3.975600 7.634718 11.125815 5.185004 6.617507 25 C 7.058950 5.360075 6.574622 4.014637 2.088012 26 C 4.698594 8.720542 12.428160 6.549111 7.739348 27 C 4.971535 8.066337 11.069321 4.911980 6.708686 28 C 6.072825 9.996799 13.532704 7.473898 8.762227 29 C 6.288509 9.429573 12.290610 6.083610 7.863128 30 C 6.760538 10.320096 13.474836 7.277746 8.821536 31 C 8.184858 11.710583 14.734231 8.503844 10.060633 32 H 2.767968 2.331152 6.071611 3.303120 4.098986 33 H 3.262053 3.891016 7.434840 2.590499 2.072611 34 H 3.396966 2.306990 6.345888 3.353666 2.058650 35 H 4.381632 4.941426 6.927460 2.531478 5.190728 36 H 4.785864 3.889133 5.437386 3.106741 5.164690 37 H 3.827679 4.587747 7.059081 3.847195 5.932892 38 H 5.195644 4.596609 6.377921 0.976616 2.439952 39 H 6.458226 4.491081 4.495548 2.324301 3.848459 40 H 6.936370 2.570103 2.608087 5.837348 5.204860 41 H 8.352410 5.192195 2.596944 4.754636 5.443580 42 H 5.848377 3.431914 6.099990 4.875672 2.130590 43 H 2.446263 6.815271 11.104257 6.167704 6.683749 44 H 7.993393 6.360785 7.064377 4.608334 3.129236 45 H 4.428948 8.690151 12.663253 7.041055 7.975871 46 H 4.902685 7.450698 10.148525 3.990377 6.060926 47 H 6.771858 10.852109 14.524785 8.510655 9.664060 48 H 7.112500 9.910303 12.412344 6.244026 8.176393 6 7 8 9 10 6 N 0.000000 7 N 5.092364 0.000000 8 N 6.963689 2.252645 0.000000 9 N 7.608122 10.713089 12.711056 0.000000 10 C 3.229189 2.968983 4.487992 10.382877 0.000000 11 C 2.494092 4.447456 5.929593 10.045438 1.559863 12 C 3.585586 2.425805 3.605274 10.439454 1.545865 13 C 4.667884 3.408154 4.385601 11.822222 1.533422 14 C 3.018956 5.376483 7.009634 10.090092 2.549953 15 C 1.298466 4.884803 6.488666 8.867148 2.553263 16 C 5.518754 4.293994 4.657888 12.922808 2.574512 17 C 5.493096 3.688457 4.701336 12.212588 2.546907 18 C 1.376343 5.989188 7.757343 6.861191 4.435175 19 C 6.848069 5.212832 5.200602 14.217881 3.864104 20 C 6.827999 4.713036 5.237325 13.564835 3.842028 21 C 6.057728 2.196925 1.323585 12.295740 3.595026 22 C 2.314120 6.462878 7.935716 7.768530 4.805851 23 C 7.389586 5.362400 5.449471 14.486666 4.329219 24 C 2.452805 6.712308 8.613355 5.391853 5.547144 25 C 6.401835 1.322788 1.352502 11.757037 4.116688 26 C 3.741300 7.885701 9.677112 4.830532 6.832291 27 C 2.829841 6.531597 8.611780 4.831210 5.613553 28 C 4.875756 8.750174 10.609430 3.509143 7.933237 29 C 4.214376 7.547228 9.643685 3.509439 6.906785 30 C 5.069411 8.602711 10.598119 2.590992 7.970118 31 C 6.463789 9.737383 11.739196 1.162644 9.288300 32 H 3.327810 4.959005 6.081989 10.933930 2.142330 33 H 2.971625 2.731584 4.162477 9.466906 2.159753 34 H 4.066501 3.300857 3.916440 11.120913 2.193707 35 H 2.788662 5.287402 7.161477 9.306773 2.828453 36 H 4.057105 5.498806 6.958618 11.055175 2.764517 37 H 3.251514 6.381160 7.968999 10.129131 3.498783 38 H 3.787523 1.921769 4.051525 9.726253 1.931944 39 H 5.265707 3.538690 4.941615 11.510422 2.709198 40 H 7.580536 6.049125 5.755000 15.057914 4.726812 41 H 7.569287 5.289241 5.824192 13.973076 4.712093 42 H 6.408978 3.226065 2.152541 12.901099 4.004677 43 H 3.358057 7.318681 8.674701 7.738842 5.823997 44 H 7.104675 2.102373 2.149501 11.921075 4.950339 45 H 4.103934 8.287343 9.921298 5.632057 7.120378 46 H 2.450074 5.796423 7.956599 5.650698 4.835755 47 H 5.842010 9.695519 11.479048 3.491907 8.910760 48 H 4.844135 7.694104 9.850609 3.492542 7.236944 11 12 13 14 15 11 C 0.000000 12 C 2.543946 0.000000 13 C 2.523882 2.526833 0.000000 14 C 1.529604 3.901817 3.066118 0.000000 15 C 1.504691 2.906113 3.870800 2.486076 0.000000 16 C 3.155272 3.098521 1.395246 3.813399 4.486876 17 C 3.569778 3.635995 1.396199 3.627202 4.915122 18 C 3.671957 4.450320 5.904966 4.274565 2.218465 19 C 4.435415 4.400163 2.450273 4.832319 5.824744 20 C 4.743716 4.800773 2.441059 4.680461 6.168130 21 C 4.895975 2.530909 3.609528 6.110925 5.431318 22 C 3.911172 4.574202 6.188188 4.756105 2.436486 23 C 5.069181 5.082950 2.795889 5.173499 6.525760 24 C 4.937749 5.576700 7.042686 5.325792 3.582112 25 C 5.634003 3.475062 4.212326 6.560309 6.143230 26 C 6.166185 6.709928 8.336017 6.600441 4.726731 27 C 5.219843 5.836309 7.059657 5.370330 4.121150 28 C 7.358057 7.841209 9.440744 7.674980 5.974281 29 C 6.581934 7.105275 8.330136 6.641651 5.506087 30 C 7.541379 8.018516 9.443015 7.697375 6.304712 31 C 8.915635 9.341799 10.742453 9.002827 7.714944 32 H 1.094351 2.812384 2.633722 2.149690 2.107513 33 H 2.798985 1.093066 3.463531 4.149671 2.579489 34 H 2.762615 1.089959 2.830670 4.230596 3.124344 35 H 2.165179 4.184884 3.537000 1.090996 2.743665 36 H 2.170659 4.235021 2.691555 1.092992 3.440988 37 H 2.163009 4.699396 4.007863 1.093021 2.718878 38 H 3.220291 2.410392 2.725675 3.781380 3.746486 39 H 3.761143 3.870017 2.130298 3.644039 4.942479 40 H 5.145293 5.084757 3.426312 5.607289 6.465160 41 H 5.628308 5.708497 3.426323 5.389167 7.026109 42 H 5.086480 2.870520 3.920404 6.387371 5.615819 43 H 4.945533 5.449385 7.189338 5.797720 3.496553 44 H 6.480961 4.458048 5.008981 7.274914 6.979659 45 H 6.351404 6.879639 8.601626 6.907582 4.855990 46 H 4.568319 5.241601 6.215758 4.609972 3.714631 47 H 8.296985 8.741028 10.423896 8.650076 6.870536 48 H 7.046256 7.541695 8.581396 6.970784 6.137636 16 17 18 19 20 16 C 0.000000 17 C 2.371265 0.000000 18 C 6.640312 6.812848 0.000000 19 C 1.384591 2.782730 7.998695 0.000000 20 C 2.758305 1.391215 8.147721 2.424721 0.000000 21 C 3.744053 4.287770 6.827252 4.500920 4.969347 22 C 6.656346 7.289374 1.372939 8.009328 8.556260 23 C 2.367559 2.385197 8.644283 1.386556 1.385613 24 C 7.915815 7.793823 1.469563 9.265566 9.161915 25 C 4.875009 4.314632 7.253882 5.540057 5.039934 26 C 9.126798 9.150835 2.509269 10.491272 10.515912 27 C 8.118240 7.577023 2.480895 9.417341 8.946917 28 C 10.323304 10.145923 3.778025 11.679848 11.523466 29 C 9.439615 8.745930 3.760216 10.721356 10.104985 30 C 10.468762 9.969744 4.270228 11.789628 11.342292 31 C 11.814347 11.187521 5.698556 13.120525 12.549999 32 H 2.737324 3.856069 4.305562 3.968007 4.822834 33 H 4.135557 4.487625 3.629538 5.466156 5.743154 34 H 2.891895 4.124775 4.787873 4.168137 5.118616 35 H 4.547661 3.837493 4.088059 5.565509 4.986515 36 H 3.346841 3.000995 5.341263 4.127946 3.840756 37 H 4.527633 4.629200 4.293444 5.488886 5.572578 38 H 4.013971 2.892100 4.929179 5.067345 4.211641 39 H 3.351986 1.084166 6.604091 3.866834 2.148188 40 H 2.152420 3.866119 8.651053 1.083443 3.410878 41 H 3.842342 2.165488 8.915791 3.400502 1.084121 42 H 3.676760 4.784081 7.100476 4.362234 5.345682 43 H 7.574776 8.328275 2.219536 8.917343 9.582152 44 H 5.760439 4.861763 7.958450 6.320227 5.491668 45 H 9.248099 9.541006 2.742789 10.615800 10.880880 46 H 7.357047 6.618726 2.668542 8.610582 7.976430 47 H 11.253829 11.175366 4.653597 12.619474 12.551898 48 H 9.780696 8.829824 4.628007 11.007122 10.154905 21 22 23 24 25 21 C 0.000000 22 C 6.868884 0.000000 23 C 5.039977 8.846076 0.000000 24 C 7.826648 2.536850 9.798323 0.000000 25 C 2.089235 7.657613 5.588021 7.954454 0.000000 26 C 8.875768 3.024424 11.099251 1.402804 9.078290 27 C 7.989369 3.773687 9.758344 1.402344 7.763051 28 C 9.916564 4.407034 12.203867 2.424158 9.906845 29 C 9.128844 4.955036 10.992716 2.425001 8.712194 30 C 10.035509 5.214211 12.160593 2.800862 9.744050 31 C 11.263859 6.618833 13.430858 4.229209 10.823319 32 H 4.931464 4.211061 4.841237 5.685430 6.023344 33 H 3.201209 3.816780 6.125553 4.660142 3.871095 34 H 2.644106 4.598915 5.108399 6.055194 4.134304 35 H 6.394970 4.865302 5.721832 4.889276 6.515622 36 H 6.129977 5.780013 4.310801 6.389821 6.560234 37 H 6.992137 4.637211 5.928332 5.350178 7.579578 38 H 3.677070 5.658396 5.113997 5.624427 3.139531 39 H 4.676079 7.271374 3.372201 7.415714 4.260141 40 H 5.011759 8.511346 2.162160 9.981703 6.288527 41 H 5.754972 9.428299 2.144634 9.833367 5.505711 42 H 1.081210 6.936153 5.139492 8.214767 3.148980 43 H 7.602572 1.080712 9.817534 2.946333 8.460754 44 H 3.135022 8.476989 6.173713 8.518726 1.081469 45 H 9.028692 2.727635 11.342295 2.164428 9.457977 46 H 7.380206 4.038640 8.853478 2.146476 7.046255 47 H 10.771926 5.066961 13.194052 3.407347 10.823055 48 H 9.454645 5.897024 11.146314 3.408511 8.811732 26 27 28 29 30 26 C 0.000000 27 C 2.414203 0.000000 28 C 1.384383 2.788232 0.000000 29 C 2.789235 1.385302 2.426990 0.000000 30 C 2.411000 2.410267 1.402413 1.401234 0.000000 31 C 3.716379 3.716581 2.451648 2.451473 1.428348 32 H 6.803474 6.140029 8.071433 7.518635 8.388864 33 H 5.738404 4.974781 6.842684 6.214155 7.052146 34 H 7.081140 6.518598 8.302987 7.827463 8.637425 35 H 6.225287 4.678740 7.165360 5.864925 7.015204 36 H 7.682029 6.358239 8.740783 7.597838 8.708515 37 H 6.506921 5.542496 7.603289 6.792300 7.732095 38 H 6.948024 5.284451 7.805722 6.362991 7.554931 39 H 8.802392 7.019660 9.689595 8.096168 9.379676 40 H 11.148585 10.241736 12.386023 11.573125 12.585506 41 H 11.212764 9.487537 12.147262 10.567541 11.858056 42 H 9.195106 8.538294 10.315960 9.733307 10.565437 43 H 2.917021 4.318943 4.251713 5.318337 5.294398 44 H 9.642246 8.177349 10.359630 9.005804 10.071216 45 H 1.084913 3.403930 2.130349 3.874048 3.387799 46 H 3.392763 1.084142 3.872297 2.146987 3.396765 47 H 2.146354 3.872948 1.084726 3.409560 2.159094 48 H 3.874092 2.147981 3.409726 1.084866 2.157902 31 32 33 34 35 31 C 0.000000 32 H 9.788897 0.000000 33 H 8.370278 3.256006 0.000000 34 H 9.999734 2.600434 1.779340 0.000000 35 H 8.256581 3.058756 4.262315 4.741715 0.000000 36 H 9.987207 2.497308 4.715276 4.522243 1.776234 37 H 9.040280 2.474236 4.856437 4.871138 1.774276 38 H 8.723570 4.031856 2.596635 3.461554 3.485200 39 H 10.528740 4.315960 4.525125 4.584203 3.534480 40 H 13.943122 4.493112 6.144183 4.648404 6.436086 41 H 13.002660 5.802633 6.596339 6.118946 5.548085 42 H 11.839851 4.892519 3.584267 2.543445 6.828294 43 H 6.628234 5.144130 4.653379 5.377753 5.922866 44 H 11.054151 6.954755 4.765560 5.186517 7.110652 45 H 4.579997 6.833781 5.926028 7.089190 6.692668 46 H 4.595508 5.574460 4.500580 6.020827 3.817481 47 H 2.674610 8.948294 7.723889 9.137351 8.186127 48 H 2.674463 8.049019 6.714467 8.358755 6.079816 36 37 38 39 40 36 H 0.000000 37 H 1.772514 0.000000 38 H 3.982462 4.816707 0.000000 39 H 3.160553 4.701826 2.406192 0.000000 40 H 4.931030 6.133675 6.046028 4.950188 0.000000 41 H 4.512407 6.280076 4.760779 2.499070 4.299204 42 H 6.394406 7.166024 4.507782 5.347306 4.652827 43 H 6.816710 5.600089 6.650945 8.331328 9.351600 44 H 7.243454 8.325654 3.662815 4.641295 7.103550 45 H 7.993954 6.723141 7.464648 9.304710 11.184180 46 H 5.525754 4.927173 4.385569 6.005036 9.487364 47 H 9.727290 8.518762 8.831740 10.745739 13.287679 48 H 7.842549 7.202544 6.459431 8.074162 11.916666 41 42 43 44 45 41 H 0.000000 42 H 6.220940 0.000000 43 H 10.473296 7.597402 0.000000 44 H 5.766661 4.166262 9.282348 0.000000 45 H 11.649709 9.225464 2.254417 10.104553 0.000000 46 H 8.470144 7.993318 4.790859 7.434961 4.296572 47 H 13.197595 11.123810 4.700301 11.283213 2.452968 48 H 10.512776 10.148193 6.340305 8.986967 4.958880 46 47 48 46 H 0.000000 47 H 4.957020 0.000000 48 H 2.479991 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): 0.2759042 0.0624460 0.0596299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8058683014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000039 0.000007 -0.000137 Rot= 1.000000 -0.000036 -0.000003 0.000022 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 3.77D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3489 3061. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 590. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094149 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 0.000042006 -0.000018630 0.000063564 2 9 -0.000002892 -0.000003555 0.000016282 3 9 0.000011105 0.000004636 -0.000002563 4 8 -0.000083404 0.000054983 0.000019019 5 7 0.000011184 -0.000023509 -0.000039327 6 7 -0.000039354 0.000001707 -0.000010332 7 7 0.000016737 0.000000589 0.000014888 8 7 -0.000004356 0.000033142 0.000056713 9 7 0.000027629 0.000026633 -0.000014990 10 6 0.000003148 0.000041495 -0.000042122 11 6 0.000009605 -0.000017603 0.000032551 12 6 -0.000010295 -0.000003368 0.000011485 13 6 0.000013625 -0.000011876 0.000088734 14 6 0.000002561 0.000011742 0.000015027 15 6 0.000004441 0.000010166 -0.000088450 16 6 0.000019821 0.000019471 -0.000065081 17 6 -0.000026075 0.000003543 -0.000026336 18 6 0.000055863 0.000004436 0.000025456 19 6 -0.000011891 -0.000005179 -0.000006019 20 6 0.000042891 0.000018853 -0.000011365 21 6 -0.000030628 0.000000330 0.000026162 22 6 -0.000033339 -0.000009604 -0.000029945 23 6 -0.000033308 -0.000016325 0.000031562 24 6 -0.000026272 -0.000003459 -0.000006253 25 6 0.000016455 -0.000043233 -0.000054245 26 6 -0.000020651 -0.000007626 0.000014676 27 6 0.000009594 -0.000015044 0.000015340 28 6 0.000043098 0.000011038 -0.000015606 29 6 -0.000005706 0.000012966 -0.000029004 30 6 -0.000004903 0.000008856 0.000013241 31 6 -0.000030982 -0.000039719 0.000016715 32 1 -0.000007383 0.000005713 -0.000011509 33 1 -0.000004859 0.000005761 -0.000004460 34 1 0.000010284 -0.000008161 -0.000002861 35 1 0.000002295 -0.000001326 -0.000008562 36 1 0.000002271 -0.000002600 -0.000003228 37 1 0.000002928 0.000000502 -0.000002682 38 1 0.000042484 -0.000032971 0.000019139 39 1 -0.000007759 0.000001826 -0.000004441 40 1 0.000002294 0.000000463 0.000000131 41 1 -0.000002280 0.000003170 0.000001917 42 1 0.000005449 -0.000021796 -0.000003590 43 1 -0.000007182 -0.000009336 0.000001390 44 1 -0.000000392 0.000003231 0.000007677 45 1 0.000005742 0.000007893 -0.000010734 46 1 -0.000002581 0.000002704 -0.000001272 47 1 -0.000007169 -0.000001654 -0.000005004 48 1 0.000000151 0.000000724 0.000008311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088734 RMS 0.000024493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076501 RMS 0.000013950 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= -4.24D-07 DEPred=-4.88D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.28D-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 0.02027 Eigenvalues --- 0.02073 0.02084 0.02138 0.02144 0.02170 Eigenvalues --- 0.02180 0.02181 0.02182 0.02194 0.02212 Eigenvalues --- 0.02218 0.02236 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02393 0.02508 0.02529 0.02658 Eigenvalues --- 0.02880 0.02933 0.03879 0.04859 0.04911 Eigenvalues --- 0.05389 0.05617 0.05692 0.05790 0.05862 Eigenvalues --- 0.06736 0.07777 0.08410 0.09346 0.12793 Eigenvalues --- 0.14656 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16028 0.16074 0.16400 0.16989 Eigenvalues --- 0.17642 0.18922 0.19666 0.21983 0.22312 Eigenvalues --- 0.22628 0.23159 0.23378 0.23636 0.24103 Eigenvalues --- 0.24293 0.24707 0.24814 0.24930 0.24999 Eigenvalues --- 0.25001 0.25144 0.25414 0.25752 0.25973 Eigenvalues --- 0.26747 0.27782 0.29042 0.29501 0.30396 Eigenvalues --- 0.31803 0.33008 0.33337 0.33948 0.34434 Eigenvalues --- 0.34445 0.34494 0.34582 0.34780 0.35047 Eigenvalues --- 0.35348 0.35403 0.35414 0.35475 0.35486 Eigenvalues --- 0.35534 0.35618 0.35837 0.35874 0.36012 Eigenvalues --- 0.36178 0.41134 0.41552 0.41679 0.42405 Eigenvalues --- 0.42947 0.43108 0.45107 0.45604 0.46332 Eigenvalues --- 0.46745 0.46866 0.47576 0.47620 0.47685 Eigenvalues --- 0.48164 0.48406 0.49073 0.49642 0.52303 Eigenvalues --- 0.53225 0.54035 0.55622 0.56965 0.60658 Eigenvalues --- 0.62979 0.65297 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.01376316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10558 0.37367 -0.35262 -0.24796 0.02767 RFO-DIIS coefs: 0.02198 0.03050 0.00958 0.01160 0.01998 Iteration 1 RMS(Cart)= 0.00157288 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000124 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 3.30107 0.00006 0.00012 0.00011 0.00022 3.30129 R2 3.23275 -0.00003 0.00001 -0.00008 -0.00007 3.23268 R3 2.55169 0.00001 0.00004 -0.00000 0.00004 2.55173 R4 2.53092 -0.00001 -0.00007 0.00002 -0.00005 2.53087 R5 2.65422 -0.00004 -0.00009 0.00000 -0.00008 2.65414 R6 1.84554 -0.00004 0.00001 -0.00006 -0.00004 1.84549 R7 2.55033 -0.00001 -0.00007 0.00002 -0.00005 2.55028 R8 2.73666 -0.00004 -0.00003 -0.00002 -0.00005 2.73661 R9 2.53377 0.00001 0.00008 -0.00004 0.00005 2.53382 R10 2.45374 -0.00001 -0.00002 -0.00000 -0.00002 2.45372 R11 2.60091 0.00004 0.00004 0.00004 0.00008 2.60099 R12 2.49971 -0.00001 0.00000 -0.00002 -0.00001 2.49969 R13 2.50121 0.00001 -0.00007 0.00008 0.00001 2.50122 R14 2.55586 0.00005 0.00003 0.00005 0.00008 2.55594 R15 2.19708 0.00004 0.00002 0.00002 0.00003 2.19711 R16 2.94771 0.00003 0.00014 -0.00000 0.00013 2.94785 R17 2.92126 -0.00005 0.00006 -0.00013 -0.00007 2.92119 R18 2.89775 -0.00001 0.00017 -0.00018 -0.00001 2.89774 R19 2.89053 -0.00001 0.00004 -0.00007 -0.00003 2.89050 R20 2.84345 -0.00000 -0.00000 -0.00001 -0.00001 2.84344 R21 2.06802 -0.00000 -0.00007 0.00005 -0.00002 2.06800 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00001 2.06559 R23 2.05972 -0.00001 -0.00004 0.00002 -0.00003 2.05970 R24 2.63663 -0.00003 0.00005 -0.00012 -0.00007 2.63657 R25 2.63843 0.00003 0.00007 0.00001 0.00008 2.63851 R26 2.06168 0.00000 0.00001 0.00000 0.00001 2.06170 R27 2.06546 -0.00000 -0.00003 0.00001 -0.00002 2.06544 R28 2.06551 0.00000 -0.00002 0.00002 -0.00000 2.06551 R29 2.61650 0.00001 -0.00005 0.00004 -0.00000 2.61650 R30 2.62902 -0.00002 -0.00003 -0.00003 -0.00005 2.62896 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59448 -0.00001 -0.00002 0.00000 -0.00002 2.59446 R33 2.77707 -0.00001 0.00004 -0.00005 -0.00001 2.77706 R34 2.62021 -0.00001 0.00005 -0.00004 0.00001 2.62022 R35 2.04741 -0.00000 0.00002 -0.00002 0.00000 2.04741 R36 2.61843 0.00002 0.00002 0.00003 0.00005 2.61848 R37 2.04869 -0.00000 0.00003 -0.00002 0.00001 2.04870 R38 2.04319 -0.00000 -0.00002 0.00001 -0.00001 2.04318 R39 2.04225 -0.00000 0.00001 -0.00002 -0.00000 2.04225 R40 2.65092 0.00001 0.00004 -0.00000 0.00004 2.65095 R41 2.65005 -0.00001 0.00012 -0.00009 0.00002 2.65007 R42 2.04368 0.00000 -0.00002 0.00002 -0.00000 2.04368 R43 2.61610 0.00003 -0.00003 0.00007 0.00004 2.61614 R44 2.05019 -0.00001 -0.00002 -0.00002 -0.00004 2.05015 R45 2.61784 0.00000 -0.00006 0.00004 -0.00001 2.61783 R46 2.04873 0.00000 -0.00004 0.00003 -0.00001 2.04872 R47 2.65018 -0.00001 0.00008 -0.00007 0.00000 2.65018 R48 2.04984 -0.00001 0.00001 -0.00003 -0.00002 2.04982 R49 2.64795 0.00001 0.00004 -0.00001 0.00003 2.64798 R50 2.05010 -0.00001 0.00002 -0.00004 -0.00002 2.05008 R51 2.69919 -0.00001 -0.00007 0.00002 -0.00005 2.69914 A1 1.56385 -0.00001 -0.00003 -0.00002 -0.00005 1.56380 A2 1.86894 0.00002 -0.00018 0.00025 0.00007 1.86901 A3 2.09780 -0.00003 0.00001 0.00002 0.00003 2.09783 A4 1.91092 0.00002 0.00007 -0.00005 0.00001 1.91094 A5 2.27373 0.00000 -0.00005 0.00003 -0.00002 2.27371 A6 1.95547 -0.00000 0.00001 -0.00000 0.00000 1.95547 A7 1.79352 -0.00001 -0.00015 0.00016 0.00000 1.79353 A8 1.79149 -0.00001 -0.00014 0.00009 -0.00004 1.79145 A9 1.87356 0.00002 -0.00016 0.00024 0.00008 1.87364 A10 1.90472 -0.00001 -0.00009 0.00011 0.00003 1.90474 A11 1.93173 -0.00001 0.00003 -0.00005 -0.00002 1.93171 A12 1.91972 -0.00000 -0.00001 -0.00007 -0.00009 1.91963 A13 1.90860 0.00000 0.00009 -0.00010 -0.00001 1.90859 A14 1.92487 0.00000 0.00013 -0.00013 0.00001 1.92488 A15 1.94165 0.00002 0.00000 0.00006 0.00006 1.94171 A16 1.96938 0.00001 -0.00007 0.00008 0.00002 1.96940 A17 1.85546 -0.00001 -0.00004 -0.00004 -0.00009 1.85538 A18 1.92042 -0.00003 -0.00003 -0.00011 -0.00014 1.92028 A19 1.90049 0.00000 0.00011 -0.00009 0.00002 1.90051 A20 1.87292 0.00001 0.00004 0.00009 0.00013 1.87305 A21 1.94438 -0.00008 0.00001 -0.00015 -0.00014 1.94425 A22 1.89340 0.00001 0.00002 -0.00002 -0.00000 1.89340 A23 1.87739 0.00004 -0.00007 0.00014 0.00008 1.87747 A24 1.89609 0.00002 0.00002 -0.00001 0.00001 1.89610 A25 1.94591 0.00002 0.00000 0.00002 0.00002 1.94593 A26 1.90573 -0.00001 0.00001 0.00002 0.00003 1.90576 A27 2.14662 0.00004 0.00013 0.00001 0.00014 2.14676 A28 2.10658 -0.00002 -0.00007 -0.00001 -0.00008 2.10650 A29 2.02998 -0.00002 -0.00006 0.00000 -0.00006 2.02992 A30 1.92513 0.00001 0.00004 0.00001 0.00006 1.92519 A31 1.93065 0.00001 -0.00003 0.00005 0.00002 1.93067 A32 1.92005 -0.00001 -0.00003 -0.00003 -0.00006 1.91999 A33 1.89960 -0.00000 0.00001 0.00000 0.00001 1.89961 A34 1.89648 -0.00000 0.00002 -0.00003 -0.00002 1.89647 A35 1.89118 -0.00000 -0.00001 -0.00000 -0.00001 1.89117 A36 1.98264 -0.00001 -0.00000 -0.00001 -0.00002 1.98262 A37 2.10946 -0.00000 0.00005 -0.00004 0.00001 2.10947 A38 2.19078 0.00001 -0.00004 0.00005 0.00001 2.19079 A39 2.08242 0.00000 0.00007 -0.00007 0.00000 2.08242 A40 2.04295 -0.00002 -0.00011 0.00004 -0.00006 2.04288 A41 2.15782 0.00002 0.00003 0.00003 0.00006 2.15788 A42 2.13394 0.00001 0.00004 -0.00001 0.00003 2.13397 A43 2.05653 0.00001 -0.00004 0.00006 0.00002 2.05655 A44 2.09268 -0.00001 0.00001 -0.00005 -0.00005 2.09263 A45 2.00091 -0.00001 -0.00001 -0.00002 -0.00003 2.00088 A46 2.07727 -0.00000 0.00007 -0.00006 0.00000 2.07727 A47 2.20500 0.00001 -0.00005 0.00009 0.00003 2.20503 A48 2.04864 0.00000 0.00001 -0.00001 0.00000 2.04864 A49 2.11057 -0.00000 0.00003 -0.00002 0.00001 2.11059 A50 2.12397 0.00000 -0.00005 0.00003 -0.00002 2.12395 A51 2.06649 0.00000 0.00001 0.00001 0.00002 2.06650 A52 2.12152 0.00000 0.00003 -0.00002 0.00002 2.12153 A53 2.09518 -0.00000 -0.00004 0.00000 -0.00003 2.09515 A54 1.92685 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0.00025 -0.00032 -0.00007 -3.11734 D61 1.06336 -0.00000 0.00023 -0.00036 -0.00013 1.06323 D62 -1.02541 -0.00000 0.00028 -0.00037 -0.00009 -1.02550 D63 1.92092 0.00000 -0.00037 0.00032 -0.00005 1.92087 D64 -1.24887 -0.00000 -0.00037 0.00008 -0.00029 -1.24916 D65 -2.18241 0.00001 -0.00044 0.00038 -0.00006 -2.18247 D66 0.93099 0.00001 -0.00044 0.00014 -0.00030 0.93068 D67 -0.11712 0.00000 -0.00030 0.00027 -0.00003 -0.11715 D68 2.99627 -0.00000 -0.00031 0.00003 -0.00027 2.99600 D69 -0.00159 0.00000 0.00002 0.00012 0.00014 -0.00145 D70 3.14091 0.00000 -0.00005 0.00023 0.00017 3.14109 D71 3.13590 0.00000 0.00012 -0.00014 -0.00001 3.13589 D72 -0.00478 0.00000 0.00006 -0.00003 0.00003 -0.00476 D73 3.14148 -0.00000 0.00006 -0.00018 -0.00012 3.14136 D74 0.00825 -0.00000 0.00004 -0.00015 -0.00010 0.00814 D75 0.00388 -0.00000 -0.00005 0.00007 0.00002 0.00391 D76 -3.12935 0.00000 -0.00006 0.00011 0.00004 -3.12931 D77 -3.13853 -0.00000 -0.00010 0.00010 0.00000 -3.13852 D78 0.00301 -0.00000 -0.00007 0.00010 0.00003 0.00304 D79 0.00217 -0.00000 -0.00003 -0.00000 -0.00003 0.00214 D80 -3.13947 0.00000 -0.00001 -0.00000 -0.00001 -3.13948 D81 -0.00051 -0.00000 0.00002 -0.00008 -0.00006 -0.00058 D82 -3.14083 0.00000 0.00004 -0.00002 0.00002 -3.14082 D83 3.13255 -0.00000 0.00003 -0.00011 -0.00008 3.13247 D84 -0.00777 -0.00000 0.00005 -0.00005 -0.00000 -0.00777 D85 0.00170 0.00000 0.00016 -0.00014 0.00002 0.00172 D86 -3.13515 -0.00000 -0.00011 -0.00013 -0.00025 -3.13540 D87 3.13935 0.00000 0.00011 0.00003 0.00014 3.13949 D88 0.00249 -0.00000 -0.00016 0.00004 -0.00012 0.00237 D89 -3.04686 -0.00001 -0.00128 -0.00062 -0.00189 -3.04876 D90 0.09512 -0.00001 -0.00129 -0.00067 -0.00197 0.09315 D91 0.09883 -0.00001 -0.00123 -0.00079 -0.00202 0.09681 D92 -3.04237 -0.00001 -0.00124 -0.00085 -0.00210 -3.04447 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 -0.00006 0.00002 -0.00005 0.00009 D96 -3.13999 -0.00000 -0.00003 -0.00000 -0.00003 -3.14002 D97 3.14072 0.00000 0.00005 0.00002 0.00007 3.14079 D98 -0.00234 0.00000 0.00002 0.00004 0.00005 -0.00229 D99 -0.00212 -0.00000 0.00003 -0.00004 -0.00001 -0.00213 D100 3.13799 0.00000 -0.00001 -0.00002 -0.00002 3.13797 D101 -3.13673 -0.00000 -0.00008 -0.00008 -0.00016 -3.13689 D102 0.01196 -0.00000 -0.00018 -0.00014 -0.00031 0.01164 D103 0.00448 -0.00000 -0.00006 -0.00002 -0.00008 0.00439 D104 -3.13002 -0.00000 -0.00016 -0.00008 -0.00024 -3.13026 D105 3.13770 0.00000 0.00007 0.00006 0.00013 3.13783 D106 -0.00198 0.00000 0.00004 0.00007 0.00011 -0.00187 D107 -0.00351 0.00000 0.00005 0.00000 0.00005 -0.00346 D108 3.13999 0.00000 0.00003 0.00001 0.00004 3.14003 D109 -0.00237 0.00000 0.00004 -0.00000 0.00004 -0.00233 D110 -3.14053 0.00000 -0.00001 0.00000 -0.00001 -3.14054 D111 3.13225 0.00000 0.00014 0.00006 0.00019 3.13244 D112 -0.00592 0.00000 0.00008 0.00006 0.00015 -0.00577 D113 0.00046 0.00000 -0.00001 0.00003 0.00002 0.00048 D114 -3.13983 -0.00000 -0.00002 -0.00002 -0.00003 -3.13986 D115 3.14011 0.00000 0.00001 0.00003 0.00004 3.14015 D116 -0.00017 -0.00000 0.00001 -0.00002 -0.00002 -0.00019 D117 -0.00077 0.00000 -0.00000 0.00004 0.00004 -0.00073 D118 -3.14100 0.00000 -0.00003 0.00007 0.00003 -3.14096 D119 3.13741 0.00000 0.00005 0.00004 0.00008 3.13750 D120 -0.00282 0.00000 0.00002 0.00006 0.00008 -0.00274 D121 0.00171 -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 0.000077 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009313 0.000006 NO RMS Displacement 0.001573 0.000004 NO Predicted change in Energy=-1.827898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751652 -1.689651 2.573384 2 9 0 -3.566777 -1.120917 1.734293 3 9 0 -6.996217 -1.101438 -1.443442 4 8 0 -0.861440 0.284963 -1.251196 5 7 0 -2.133901 2.035583 0.727296 6 7 0 1.550269 -1.021833 0.234564 7 7 0 -1.831816 2.734856 -0.386729 8 7 0 -3.512446 3.734584 0.731587 9 7 0 8.650461 0.930331 -1.678242 10 6 0 -1.553589 -0.209857 -0.133729 11 6 0 -0.884646 -1.560870 0.267112 12 6 0 -1.433085 0.804197 1.026770 13 6 0 -3.028389 -0.454574 -0.474975 14 6 0 -0.802872 -2.514525 -0.925990 15 6 0 0.479326 -1.379202 0.875927 16 6 0 -3.962663 -0.894149 0.463385 17 6 0 -3.503988 -0.246758 -1.771164 18 6 0 2.651168 -0.965198 1.058730 19 6 0 -5.297044 -1.118736 0.169992 20 6 0 -4.834751 -0.458723 -2.116910 21 6 0 -3.137485 2.641943 1.377674 22 6 0 2.403577 -1.295471 2.368140 23 6 0 -5.710195 -0.891610 -1.133951 24 6 0 3.946912 -0.567167 0.491087 25 6 0 -2.688419 3.741774 -0.340935 26 6 0 5.125644 -0.595712 1.251144 27 6 0 4.015128 -0.146118 -0.844827 28 6 0 6.335797 -0.211436 0.699391 29 6 0 5.220345 0.239745 -1.408391 30 6 0 6.389845 0.210021 -0.637105 31 6 0 7.636139 0.606728 -1.211109 32 1 0 -1.526683 -2.006195 1.033305 33 1 0 -0.375867 1.035639 1.180092 34 1 0 -1.850133 0.404680 1.951129 35 1 0 -0.147278 -2.103398 -1.695054 36 1 0 -1.793910 -2.677393 -1.357184 37 1 0 -0.403732 -3.480436 -0.606005 38 1 0 -1.063979 1.238175 -1.315198 39 1 0 -2.796325 0.083796 -2.523069 40 1 0 -5.985685 -1.458596 0.934269 41 1 0 -5.191502 -0.294359 -3.127377 42 1 0 -3.550107 2.263462 2.302603 43 1 0 3.086328 -1.324205 3.205373 44 1 0 -2.709535 4.503831 -1.108004 45 1 0 5.104851 -0.926953 2.284023 46 1 0 3.104762 -0.125238 -1.433173 47 1 0 7.241559 -0.238199 1.295621 48 1 0 5.262294 0.565428 -2.442357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435804 0.000000 3 F 8.747020 4.675408 0.000000 4 O 4.596583 4.267141 6.292420 0.000000 5 N 5.060813 3.609802 6.180220 2.932279 0.000000 6 N 2.560049 5.333214 8.710021 3.119542 4.812867 7 N 5.917165 4.730308 6.519573 2.773249 1.349552 8 N 7.141224 4.958252 6.344646 4.781124 2.187924 9 N 9.345150 12.849666 15.779790 9.543330 11.104534 10 C 3.851284 2.893521 5.668550 1.404510 2.473889 11 C 2.830715 3.088690 6.363047 2.390166 3.834955 12 C 3.658466 2.959611 6.378231 2.405308 1.448150 13 C 5.010650 2.369544 4.135217 2.417664 2.906277 14 C 3.916961 4.081472 6.373546 2.818922 5.020804 15 C 1.746969 4.144207 7.832009 3.015253 4.302535 16 C 5.225867 1.350317 3.589068 3.734659 3.463719 17 C 6.250401 3.613354 3.610200 2.745205 3.650825 18 C 2.535187 6.256475 9.967521 4.386009 5.657864 19 C 6.533679 2.332567 2.343215 4.864640 4.501754 20 C 7.397428 4.108288 2.353418 4.133972 4.648189 21 C 5.942879 3.804023 6.071361 4.200797 1.340837 22 C 1.710661 6.006442 10.145044 5.124226 5.863189 23 C 7.492441 3.587987 1.339278 4.990841 4.982226 24 C 3.975628 7.635949 11.125642 5.184778 6.618640 25 C 7.058875 5.359463 6.574903 4.014470 2.087989 26 C 4.698599 8.721666 12.428036 6.548471 7.739453 27 C 4.971613 8.067675 11.068907 4.912421 6.711330 28 C 6.072862 9.997957 13.532422 7.473381 8.762743 29 C 6.288587 9.430873 12.290012 6.083984 7.865820 30 C 6.760564 10.321301 13.474300 7.277628 8.823181 31 C 8.184858 11.711766 14.733555 8.503763 10.062441 32 H 2.768186 2.331756 6.071957 3.303164 4.098576 33 H 3.261866 3.890987 7.434989 2.590455 2.072582 34 H 3.397456 2.306801 6.346155 3.353614 2.058673 35 H 4.381647 4.941525 6.926413 2.532056 5.190917 36 H 4.785904 3.888817 5.436457 3.107456 5.164571 37 H 3.827576 4.587938 7.058455 3.847596 5.932760 38 H 5.195166 4.596597 6.378219 0.976592 2.439749 39 H 6.458103 4.491109 4.495494 2.324200 3.848786 40 H 6.937707 2.570055 2.608112 5.837305 5.204648 41 H 8.352640 5.192183 2.596923 4.754483 5.443901 42 H 5.848551 3.431803 6.101728 4.875743 2.130530 43 H 2.446155 6.816832 11.104901 6.167277 6.684297 44 H 7.993226 6.360134 7.064503 4.608124 3.129206 45 H 4.428971 8.691200 12.663345 7.040110 7.974933 46 H 4.902756 7.452090 10.148047 3.991509 6.064682 47 H 6.771875 10.853191 14.524528 8.509910 9.663971 48 H 7.112591 9.911643 12.411582 6.244810 8.179962 6 7 8 9 10 6 N 0.000000 7 N 5.092860 0.000000 8 N 6.964311 2.252688 0.000000 9 N 7.608055 10.714591 12.712491 0.000000 10 C 3.229378 2.968628 4.488263 10.383072 0.000000 11 C 2.494080 4.447235 5.929832 10.045335 1.559934 12 C 3.586417 2.425780 3.605280 10.440829 1.545828 13 C 4.667905 3.407644 4.386246 11.822071 1.533418 14 C 3.018657 5.376386 7.010044 10.089521 2.550048 15 C 1.298453 4.884788 6.488905 8.867084 2.553335 16 C 5.519157 4.293353 4.658305 12.923088 2.574576 17 C 5.492650 3.688203 4.702650 12.211667 2.546883 18 C 1.376385 5.989733 7.757906 6.861163 4.435367 19 C 6.848304 5.212285 5.201432 14.217860 3.864164 20 C 6.827519 4.712759 5.238917 13.563659 3.842000 21 C 6.058465 2.196935 1.323589 12.297313 3.595251 22 C 2.314121 6.463079 7.935936 7.768588 4.805941 23 C 7.389461 5.362035 5.450872 14.485999 4.329273 24 C 2.452839 6.713242 8.614228 5.391833 5.547394 25 C 6.402314 1.322780 1.352545 11.758521 4.116571 26 C 3.741433 7.885529 9.676673 4.830574 6.832197 27 C 2.829750 6.534265 8.614482 4.831112 5.614297 28 C 4.875868 8.750440 10.609430 3.509194 7.933253 29 C 4.214301 7.549990 9.646504 3.509334 6.907466 30 C 5.069395 8.604255 10.599586 2.590984 7.970435 31 C 6.463744 9.739133 11.740890 1.162662 9.288630 32 H 3.327851 4.958545 6.082009 10.933889 2.142317 33 H 2.972746 2.731676 4.162161 9.468673 2.159726 34 H 4.067465 3.300854 3.916482 11.122550 2.193679 35 H 2.788346 5.287541 7.162051 9.306128 2.828594 36 H 4.056855 5.498696 6.959151 11.054576 2.764657 37 H 3.251062 6.381016 7.969302 10.128325 3.498843 38 H 3.787307 1.921376 4.051713 9.726095 1.931937 39 H 5.264963 3.538692 4.943063 11.509095 2.709164 40 H 7.580960 6.048529 5.755616 15.058186 4.726885 41 H 7.568577 5.289120 5.826081 13.971393 4.712057 42 H 6.409664 3.226026 2.152605 12.902645 4.004885 43 H 3.358067 7.318970 8.674951 7.739006 5.824106 44 H 7.105026 2.102356 2.149536 11.922441 4.950179 45 H 4.104185 8.286080 9.919566 5.632086 7.120013 46 H 2.449832 5.800431 7.960644 5.650581 4.836936 47 H 5.842149 9.695127 11.478230 3.492038 8.910582 48 H 4.844010 7.697950 9.854620 3.492378 7.237893 11 12 13 14 15 11 C 0.000000 12 C 2.543896 0.000000 13 C 2.523928 2.526803 0.000000 14 C 1.529587 3.901840 3.065899 0.000000 15 C 1.504686 2.906425 3.870909 2.485939 0.000000 16 C 3.155507 3.098475 1.395211 3.813169 4.487398 17 C 3.569651 3.636149 1.396241 3.626722 4.914907 18 C 3.671985 4.451169 5.905113 4.274333 2.218494 19 C 4.435557 4.400218 2.450283 4.831871 5.825173 20 C 4.743587 4.800940 2.441089 4.679814 6.167964 21 C 4.896148 2.530893 3.610073 6.111174 5.431637 22 C 3.911159 4.574697 6.188429 4.755912 2.436483 23 C 5.069201 5.083123 2.795949 5.172902 6.525912 24 C 4.937769 5.577810 7.042782 5.325482 3.582130 25 C 5.633946 3.475030 4.212230 6.560400 6.143269 26 C 6.166316 6.710218 8.335926 6.600687 4.726830 27 C 5.219743 5.838579 7.059962 5.369270 4.121090 28 C 7.358169 7.841825 9.440669 7.675069 5.974370 29 C 6.581827 7.107513 8.330363 6.640622 5.506029 30 C 7.541345 8.019960 9.443045 7.696869 6.304691 31 C 8.915570 9.343335 10.742458 9.002245 7.714895 32 H 1.094338 2.811958 2.633924 2.149683 2.107595 33 H 2.798973 1.093062 3.463503 4.149889 2.579793 34 H 2.762510 1.089946 2.830650 4.230404 3.124848 35 H 2.165212 4.185181 3.536667 1.091004 2.743544 36 H 2.170649 4.234961 2.691311 1.092982 3.440884 37 H 2.162948 4.699320 4.007722 1.093018 2.718657 38 H 3.220328 2.410267 2.725854 3.781853 3.746129 39 H 3.760924 3.870239 2.130349 3.643595 4.942007 40 H 5.145498 5.084776 3.426314 5.606879 6.465761 41 H 5.628109 5.708718 3.426363 5.388443 7.025783 42 H 5.086592 2.870363 3.921077 6.387509 5.616114 43 H 4.945506 5.449909 7.189644 5.797491 3.496541 44 H 6.480876 4.458012 5.008809 7.275013 6.979606 45 H 6.351682 6.879112 8.601442 6.908384 4.856207 46 H 4.568083 5.244733 6.216281 4.608203 3.714469 47 H 8.297138 8.741186 10.423706 8.650439 6.870649 48 H 7.046080 7.544532 8.581750 6.969342 6.137539 16 17 18 19 20 16 C 0.000000 17 C 2.371225 0.000000 18 C 6.640953 6.812519 0.000000 19 C 1.384591 2.782711 7.999219 0.000000 20 C 2.758271 1.391186 8.147404 2.424717 0.000000 21 C 3.744435 4.288834 6.828008 4.501655 4.970610 22 C 6.657189 7.289236 1.372929 8.010159 8.556238 23 C 2.367564 2.385209 8.644401 1.386559 1.385641 24 C 7.916379 7.793353 1.469557 9.265962 9.161387 25 C 4.874670 4.314984 7.254366 5.539903 5.040337 26 C 9.127265 9.150228 2.509298 10.491658 10.515324 27 C 8.118874 7.576631 2.480888 9.417664 8.946299 28 C 10.323763 10.145258 3.778065 11.680173 11.522754 29 C 9.440175 8.745415 3.760218 10.721578 10.104198 30 C 10.469226 9.969086 4.270211 11.789842 11.341455 31 C 11.814769 11.186801 5.698512 13.120666 12.549054 32 H 2.737783 3.856216 4.305666 3.968440 4.823053 33 H 4.135560 4.487716 3.630567 5.466225 5.743256 34 H 2.891906 4.124933 4.789014 4.168266 5.118823 35 H 4.547341 3.836719 4.087803 5.564894 4.985511 36 H 3.346329 3.000622 5.341065 4.127181 3.840103 37 H 4.527523 4.628808 4.293039 5.488561 5.572030 38 H 4.014042 2.892503 4.928763 5.067510 4.211998 39 H 3.351959 1.084165 6.603397 3.866815 2.148132 40 H 2.152428 3.866101 8.651830 1.083444 3.410878 41 H 3.842313 2.165475 8.915212 3.400496 1.084126 42 H 3.677422 4.785280 7.101216 4.363380 5.347214 43 H 7.575732 8.328210 2.219533 8.918334 9.582236 44 H 5.760016 4.861998 7.958778 6.319947 5.491937 45 H 9.248547 9.540405 2.742875 10.616277 10.880402 46 H 7.357762 6.618503 2.668494 8.610895 7.975875 47 H 11.254221 11.174615 4.653636 12.619784 12.551146 48 H 9.781286 8.829375 4.628003 11.007289 10.154070 21 22 23 24 25 21 C 0.000000 22 C 6.869324 0.000000 23 C 5.041141 8.846527 0.000000 24 C 7.827714 2.536856 9.798251 0.000000 25 C 2.089236 7.657763 5.588224 7.955303 0.000000 26 C 8.875682 3.024400 11.099173 1.402823 9.077890 27 C 7.992037 3.773760 9.758138 1.402356 7.765768 28 C 9.916900 4.407064 12.203676 2.424192 9.906898 29 C 9.131595 4.955124 10.992360 2.425027 8.715056 30 C 10.037111 5.214244 12.160239 2.800850 9.745556 31 C 11.265649 6.618843 13.430398 4.229171 10.825073 32 H 4.931375 4.211158 4.841598 5.685511 6.023065 33 H 3.200904 3.817177 6.125695 4.661559 3.870993 34 H 2.644139 4.599832 5.108636 6.056562 4.134305 35 H 6.395409 4.865095 5.720954 4.888927 6.515909 36 H 6.130251 5.779848 4.310004 6.389538 6.560381 37 H 6.992276 4.636873 5.927841 5.349659 7.579602 38 H 3.677166 5.657763 5.114309 5.624140 3.139426 39 H 4.677211 7.270851 3.372196 7.414859 4.260768 40 H 5.012312 8.512479 2.162152 9.982361 6.288239 41 H 5.756418 9.428051 2.144644 9.832513 5.506365 42 H 1.081202 6.936616 5.141047 8.215798 3.149001 43 H 7.603069 1.080710 9.818130 2.946364 8.460978 44 H 3.135022 8.476992 6.173768 8.519413 1.081467 45 H 9.027435 2.727593 11.342355 2.164461 9.456346 46 H 7.384024 4.038698 8.853266 2.146461 7.050370 47 H 10.771560 5.066971 13.193851 3.407374 10.822336 48 H 9.458375 5.897126 11.145870 3.408533 8.815837 26 27 28 29 30 26 C 0.000000 27 C 2.414224 0.000000 28 C 1.384402 2.788258 0.000000 29 C 2.789280 1.385295 2.427044 0.000000 30 C 2.410994 2.410242 1.402415 1.401248 0.000000 31 C 3.716333 3.716538 2.451589 2.451460 1.428322 32 H 6.803703 6.139945 8.071632 7.518544 8.388879 33 H 5.738727 4.977719 6.843443 6.217015 7.053985 34 H 7.081824 6.520892 8.303969 7.829766 8.639102 35 H 6.225505 4.677548 7.165414 5.863776 7.014638 36 H 7.682253 6.357262 8.740857 7.596847 8.708015 37 H 6.507276 5.540852 7.603399 6.790715 7.731309 38 H 6.946992 5.285342 7.804911 6.363825 7.554893 39 H 8.801364 7.018921 9.688502 8.095296 9.378620 40 H 11.149288 10.242267 12.386666 11.573570 12.585994 41 H 11.211859 9.486519 12.146179 10.566302 11.856790 42 H 9.195059 8.540794 10.316322 9.735899 10.566984 43 H 2.916937 4.319106 4.251735 5.318532 5.294498 44 H 9.641627 8.179999 10.359462 9.008643 10.072600 45 H 1.084892 3.403954 2.130317 3.874073 3.387758 46 H 3.392767 1.084137 3.872318 2.146979 3.396747 47 H 2.146366 3.872964 1.084717 3.409607 2.159108 48 H 3.874129 2.147982 3.409767 1.084857 2.157921 31 32 33 34 35 31 C 0.000000 32 H 9.788874 0.000000 33 H 8.372218 3.255561 0.000000 34 H 10.001496 2.599873 1.779345 0.000000 35 H 8.255941 3.058782 4.262895 4.741816 0.000000 36 H 9.986621 2.497269 4.715424 4.521865 1.776239 37 H 9.039390 2.474215 4.856527 4.870845 1.774269 38 H 8.723624 4.031810 2.596342 3.461451 3.485791 39 H 10.527630 4.315999 4.525265 4.584396 3.533678 40 H 13.943539 4.493592 6.144241 4.648504 6.435534 41 H 13.001247 5.802806 6.596479 6.119201 5.546924 42 H 11.841580 4.892375 3.583766 2.543328 6.828614 43 H 6.628317 5.144206 4.653753 5.378737 5.922629 44 H 11.055814 6.954479 4.765474 5.186512 7.110926 45 H 4.579906 6.834201 5.925260 7.089137 6.693425 46 H 4.595483 5.574208 4.504617 6.023728 3.815424 47 H 2.674563 8.948557 7.724065 9.137934 8.186453 48 H 2.674475 8.048831 6.718043 8.361530 6.078204 36 37 38 39 40 36 H 0.000000 37 H 1.772497 0.000000 38 H 3.983244 4.817071 0.000000 39 H 3.160425 4.701424 2.406775 0.000000 40 H 4.930232 6.133390 6.046144 4.950169 0.000000 41 H 4.511770 6.279423 4.761208 2.499013 4.299202 42 H 6.394553 7.166034 4.507830 5.348480 4.653826 43 H 6.816507 5.599683 6.650293 8.330853 9.352935 44 H 7.243648 8.325698 3.662689 4.641836 7.103138 45 H 7.994707 6.724360 7.463018 9.303673 11.185011 46 H 5.524152 4.924540 4.387621 6.004531 9.487826 47 H 9.727628 8.519317 8.830516 10.744542 13.288338 48 H 7.841142 7.200352 6.461023 8.073403 11.917018 41 42 43 44 45 41 H 0.000000 42 H 6.222645 0.000000 43 H 10.473146 7.597935 0.000000 44 H 5.767205 4.166300 9.282416 0.000000 45 H 11.648962 9.224283 2.254136 10.102668 0.000000 46 H 8.469176 7.996824 4.791030 7.439091 4.296586 47 H 13.196480 11.123505 4.700267 11.282222 2.452925 48 H 10.511439 10.151669 6.340536 8.991195 4.958897 46 47 48 46 H 0.000000 47 H 4.957032 0.000000 48 H 2.480004 4.305321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758450 0.0624371 0.0596315 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7460084443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000021 -0.000017 -0.000120 Rot= 1.000000 -0.000032 -0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 255 155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1444 723. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094167 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 0.000014907 -0.000001127 0.000016582 2 9 0.000002156 -0.000004953 0.000008546 3 9 -0.000007957 0.000002317 -0.000003546 4 8 -0.000046960 0.000012687 0.000005670 5 7 -0.000012144 0.000009644 0.000005093 6 7 -0.000024486 0.000010222 0.000013854 7 7 -0.000006180 0.000001721 0.000004055 8 7 -0.000017095 -0.000017417 0.000000651 9 7 0.000002706 -0.000017777 0.000001184 10 6 0.000009727 0.000004825 -0.000013565 11 6 0.000004551 0.000017195 0.000004281 12 6 -0.000006310 -0.000010567 -0.000013101 13 6 0.000004698 -0.000009257 0.000035162 14 6 -0.000000637 0.000005796 0.000009025 15 6 0.000004948 -0.000005070 -0.000045498 16 6 0.000024505 0.000008613 -0.000028461 17 6 -0.000006911 0.000005093 -0.000008670 18 6 0.000033099 0.000005932 0.000010615 19 6 -0.000029222 -0.000000906 -0.000022107 20 6 0.000012797 0.000005797 -0.000004977 21 6 0.000010420 0.000000399 0.000020607 22 6 -0.000013803 -0.000013592 -0.000017064 23 6 0.000005289 -0.000007763 0.000030930 24 6 -0.000011355 -0.000008129 -0.000007627 25 6 0.000037077 0.000003258 -0.000008460 26 6 -0.000014290 0.000006092 -0.000007640 27 6 0.000003935 -0.000011598 0.000023140 28 6 0.000004455 0.000001852 -0.000021426 29 6 0.000005502 0.000003141 -0.000007685 30 6 0.000000969 -0.000019987 0.000014957 31 6 -0.000000514 0.000043019 -0.000011430 32 1 -0.000008165 -0.000002126 -0.000000312 33 1 0.000001565 0.000004173 -0.000000202 34 1 0.000007061 -0.000005031 0.000003197 35 1 -0.000000623 0.000001153 -0.000003627 36 1 -0.000002737 -0.000003740 -0.000006732 37 1 0.000004746 -0.000003066 -0.000006797 38 1 0.000019822 -0.000011625 0.000013868 39 1 -0.000003057 0.000005117 0.000001452 40 1 0.000005259 0.000000039 0.000001382 41 1 0.000000390 0.000003959 0.000004152 42 1 0.000000338 -0.000009166 0.000006132 43 1 -0.000002173 -0.000007697 -0.000001009 44 1 -0.000003749 0.000003421 0.000007013 45 1 0.000002695 0.000001932 0.000002144 46 1 -0.000004549 0.000003683 -0.000003521 47 1 -0.000002027 -0.000002050 -0.000003612 48 1 0.000001331 0.000001566 0.000003377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046960 RMS 0.000012869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033148 RMS 0.000007065 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= -1.84D-07 DEPred=-1.83D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.29D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00361 0.00448 0.00685 0.00718 Eigenvalues --- 0.00939 0.01016 0.01282 0.01502 0.01648 Eigenvalues --- 0.01703 0.01784 0.01843 0.01981 0.02053 Eigenvalues --- 0.02066 0.02105 0.02141 0.02145 0.02170 Eigenvalues --- 0.02179 0.02181 0.02183 0.02194 0.02212 Eigenvalues --- 0.02216 0.02238 0.02246 0.02270 0.02277 Eigenvalues --- 0.02283 0.02396 0.02507 0.02524 0.02653 Eigenvalues --- 0.02890 0.03860 0.04012 0.04905 0.04936 Eigenvalues --- 0.05391 0.05620 0.05695 0.05817 0.05884 Eigenvalues --- 0.06783 0.07919 0.08743 0.09366 0.12777 Eigenvalues --- 0.14633 0.15827 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16063 0.16124 0.16320 0.16869 Eigenvalues --- 0.17756 0.18936 0.19588 0.21997 0.22268 Eigenvalues --- 0.22617 0.22935 0.23508 0.23692 0.24074 Eigenvalues --- 0.24276 0.24748 0.24894 0.24933 0.24990 Eigenvalues --- 0.25019 0.25181 0.25354 0.25800 0.26011 Eigenvalues --- 0.27390 0.27874 0.28993 0.29430 0.30291 Eigenvalues --- 0.31915 0.33049 0.33399 0.34010 0.34438 Eigenvalues --- 0.34455 0.34494 0.34650 0.34799 0.35048 Eigenvalues --- 0.35381 0.35402 0.35409 0.35478 0.35486 Eigenvalues --- 0.35549 0.35626 0.35834 0.35884 0.36017 Eigenvalues --- 0.36410 0.41309 0.41690 0.41822 0.42415 Eigenvalues --- 0.42873 0.43030 0.44893 0.45428 0.46395 Eigenvalues --- 0.46770 0.46870 0.47448 0.47623 0.47711 Eigenvalues --- 0.48178 0.48267 0.48897 0.50605 0.52383 Eigenvalues --- 0.53270 0.53452 0.55692 0.57062 0.60949 Eigenvalues --- 0.63016 0.65681 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.69227950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53643 -0.04121 -0.48306 -0.14688 0.00065 RFO-DIIS coefs: 0.07074 0.04630 0.02283 -0.00649 0.00068 Iteration 1 RMS(Cart)= 0.00158190 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000178 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 3.30129 0.00002 0.00018 0.00003 0.00020 3.30150 R2 3.23268 -0.00001 -0.00022 0.00016 -0.00007 3.23261 R3 2.55173 0.00001 -0.00007 0.00012 0.00004 2.55177 R4 2.53087 0.00001 0.00007 -0.00011 -0.00004 2.53082 R5 2.65414 -0.00003 0.00002 -0.00013 -0.00011 2.65403 R6 1.84549 -0.00002 -0.00002 -0.00002 -0.00004 1.84545 R7 2.55028 0.00000 -0.00013 0.00009 -0.00004 2.55024 R8 2.73661 -0.00001 0.00005 -0.00008 -0.00003 2.73657 R9 2.53382 -0.00001 0.00003 0.00001 0.00003 2.53385 R10 2.45372 -0.00002 0.00011 -0.00015 -0.00004 2.45368 R11 2.60099 0.00002 0.00014 -0.00006 0.00008 2.60107 R12 2.49969 -0.00002 -0.00001 -0.00002 -0.00003 2.49967 R13 2.50122 0.00000 0.00010 -0.00010 -0.00000 2.50122 R14 2.55594 0.00002 0.00013 -0.00006 0.00007 2.55601 R15 2.19711 -0.00000 0.00009 -0.00007 0.00002 2.19714 R16 2.94785 -0.00001 -0.00000 0.00011 0.00010 2.94795 R17 2.92119 -0.00002 0.00004 -0.00009 -0.00005 2.92114 R18 2.89774 -0.00001 0.00009 -0.00009 0.00000 2.89774 R19 2.89050 0.00000 -0.00002 0.00001 -0.00002 2.89048 R20 2.84344 -0.00000 -0.00002 0.00001 -0.00001 2.84343 R21 2.06800 0.00001 -0.00010 0.00008 -0.00002 2.06798 R22 2.06559 0.00000 -0.00001 0.00001 0.00000 2.06559 R23 2.05970 0.00000 -0.00008 0.00005 -0.00002 2.05968 R24 2.63657 -0.00002 -0.00000 -0.00006 -0.00006 2.63651 R25 2.63851 0.00001 0.00013 -0.00006 0.00007 2.63859 R26 2.06170 0.00000 0.00006 -0.00005 0.00001 2.06171 R27 2.06544 0.00000 -0.00005 0.00005 -0.00001 2.06543 R28 2.06551 0.00000 -0.00002 0.00002 0.00000 2.06551 R29 2.61650 0.00002 0.00001 0.00001 0.00001 2.61651 R30 2.62896 -0.00001 -0.00005 -0.00000 -0.00005 2.62891 R31 2.04878 -0.00000 -0.00001 0.00001 -0.00000 2.04877 R32 2.59446 -0.00001 0.00000 -0.00003 -0.00002 2.59444 R33 2.77706 -0.00001 -0.00001 -0.00001 -0.00002 2.77705 R34 2.62022 -0.00002 0.00000 -0.00001 -0.00001 2.62020 R35 2.04741 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61848 0.00001 0.00006 -0.00001 0.00005 2.61853 R37 2.04870 -0.00000 0.00002 -0.00002 0.00001 2.04871 R38 2.04318 0.00000 -0.00006 0.00006 -0.00001 2.04317 R39 2.04225 -0.00000 0.00001 -0.00001 -0.00000 2.04224 R40 2.65095 -0.00001 0.00013 -0.00011 0.00002 2.65097 R41 2.65007 -0.00002 0.00009 -0.00008 0.00002 2.65008 R42 2.04368 0.00000 -0.00003 0.00002 -0.00000 2.04367 R43 2.61614 0.00001 0.00005 -0.00002 0.00003 2.61617 R44 2.05015 0.00000 -0.00010 0.00008 -0.00002 2.05013 R45 2.61783 0.00001 -0.00003 0.00002 -0.00001 2.61782 R46 2.04872 0.00000 -0.00004 0.00004 -0.00001 2.04872 R47 2.65018 -0.00001 0.00006 -0.00007 -0.00000 2.65018 R48 2.04982 -0.00000 -0.00003 0.00002 -0.00001 2.04980 R49 2.64798 -0.00001 0.00009 -0.00007 0.00002 2.64799 R50 2.05008 -0.00000 -0.00003 0.00001 -0.00001 2.05007 R51 2.69914 0.00001 -0.00015 0.00012 -0.00003 2.69911 A1 1.56380 0.00000 -0.00004 0.00001 -0.00004 1.56376 A2 1.86901 0.00000 -0.00010 0.00012 0.00002 1.86903 A3 2.09783 -0.00002 0.00009 -0.00007 0.00001 2.09785 A4 1.91094 0.00001 0.00005 -0.00002 0.00003 1.91097 A5 2.27371 0.00001 -0.00011 0.00009 -0.00002 2.27369 A6 1.95547 0.00001 -0.00014 0.00017 0.00003 1.95550 A7 1.79353 0.00000 -0.00016 0.00016 -0.00000 1.79352 A8 1.79145 0.00001 -0.00036 0.00035 -0.00001 1.79144 A9 1.87364 0.00001 -0.00015 0.00020 0.00005 1.87369 A10 1.90474 -0.00000 0.00019 -0.00018 0.00001 1.90476 A11 1.93171 -0.00001 -0.00000 -0.00001 -0.00002 1.93170 A12 1.91963 -0.00001 -0.00032 0.00025 -0.00007 1.91956 A13 1.90859 -0.00000 0.00016 -0.00017 -0.00000 1.90858 A14 1.92488 0.00001 0.00011 -0.00008 0.00003 1.92491 A15 1.94171 0.00001 0.00021 -0.00015 0.00006 1.94177 A16 1.96940 -0.00000 -0.00009 0.00010 0.00001 1.96941 A17 1.85538 -0.00000 -0.00013 0.00005 -0.00008 1.85530 A18 1.92028 -0.00000 -0.00017 0.00007 -0.00010 1.92019 A19 1.90051 -0.00000 0.00000 0.00002 0.00002 1.90053 A20 1.87305 0.00000 0.00018 -0.00010 0.00008 1.87313 A21 1.94425 -0.00001 0.00003 -0.00010 -0.00006 1.94418 A22 1.89340 -0.00000 -0.00001 -0.00003 -0.00003 1.89336 A23 1.87747 0.00001 -0.00007 0.00013 0.00006 1.87753 A24 1.89610 0.00001 0.00015 -0.00011 0.00003 1.89614 A25 1.94593 0.00000 0.00000 -0.00001 -0.00001 1.94592 A26 1.90576 -0.00000 -0.00011 0.00013 0.00001 1.90578 A27 2.14676 0.00001 0.00018 -0.00004 0.00014 2.14690 A28 2.10650 -0.00001 -0.00008 -0.00000 -0.00008 2.10642 A29 2.02992 -0.00000 -0.00010 0.00004 -0.00006 2.02986 A30 1.92519 -0.00000 0.00034 -0.00031 0.00004 1.92523 A31 1.93067 0.00001 -0.00001 0.00005 0.00004 1.93070 A32 1.91999 0.00000 -0.00015 0.00012 -0.00003 1.91996 A33 1.89961 -0.00000 -0.00005 0.00005 0.00000 1.89961 A34 1.89647 -0.00000 -0.00007 0.00005 -0.00003 1.89644 A35 1.89117 -0.00000 -0.00007 0.00006 -0.00001 1.89116 A36 1.98262 -0.00001 0.00005 -0.00008 -0.00003 1.98259 A37 2.10947 -0.00001 -0.00009 0.00008 -0.00000 2.10947 A38 2.19079 0.00002 0.00003 0.00001 0.00004 2.19082 A39 2.08242 -0.00000 0.00005 -0.00004 0.00001 2.08243 A40 2.04288 -0.00000 -0.00013 0.00006 -0.00007 2.04281 A41 2.15788 0.00001 0.00008 -0.00002 0.00006 2.15794 A42 2.13397 0.00000 0.00007 -0.00004 0.00002 2.13399 A43 2.05655 0.00000 0.00018 -0.00017 0.00001 2.05657 A44 2.09263 -0.00000 -0.00025 0.00021 -0.00003 2.09260 A45 2.00088 -0.00001 0.00001 -0.00005 -0.00005 2.00083 A46 2.07727 -0.00001 0.00012 -0.00012 0.00000 2.07727 A47 2.20503 0.00001 -0.00012 0.00017 0.00005 2.20508 A48 2.04864 -0.00000 -0.00003 0.00003 0.00000 2.04864 A49 2.11059 -0.00000 0.00000 0.00000 0.00000 2.11059 A50 2.12395 0.00001 0.00003 -0.00003 -0.00000 2.12395 A51 2.06650 0.00000 -0.00004 0.00006 0.00002 2.06653 A52 2.12153 -0.00000 -0.00002 0.00003 0.00001 2.12155 A53 2.09515 -0.00000 0.00006 -0.00010 -0.00003 2.09511 A54 1.92686 -0.00001 0.00016 -0.00018 -0.00002 1.92684 A55 2.14395 0.00000 -0.00023 0.00013 -0.00010 2.14385 A56 2.21235 0.00001 0.00007 0.00005 0.00012 2.21247 A57 1.92198 0.00001 0.00013 -0.00004 0.00009 1.92207 A58 2.10714 -0.00001 -0.00021 0.00011 -0.00010 2.10704 A59 2.25406 0.00000 0.00008 -0.00007 0.00001 2.25408 A60 2.06892 0.00001 0.00004 0.00001 0.00005 2.06897 A61 2.08482 -0.00000 -0.00006 0.00006 -0.00000 2.08482 A62 2.12944 -0.00000 0.00003 -0.00007 -0.00005 2.12940 A63 2.12478 0.00001 -0.00009 0.00012 0.00003 2.12481 A64 2.08539 -0.00000 0.00009 -0.00010 -0.00001 2.08538 A65 2.07302 -0.00001 -0.00000 -0.00002 -0.00002 2.07300 A66 2.00197 -0.00001 0.00031 -0.00030 0.00000 2.00197 A67 2.12290 0.00001 -0.00018 0.00018 0.00000 2.12290 A68 2.15830 0.00000 -0.00012 0.00012 -0.00001 2.15830 A69 2.10937 0.00000 -0.00001 0.00001 0.00000 2.10937 A70 2.10127 0.00000 0.00012 -0.00006 0.00006 2.10132 A71 2.07253 -0.00000 -0.00011 0.00005 -0.00006 2.07247 A72 2.11005 0.00001 0.00009 -0.00006 0.00004 2.11009 A73 2.07363 -0.00000 0.00009 -0.00012 -0.00004 2.07359 A74 2.09950 -0.00000 -0.00018 0.00018 -0.00000 2.09950 A75 2.09084 0.00000 -0.00012 0.00011 -0.00001 2.09083 A76 2.09902 -0.00000 -0.00007 0.00007 -0.00001 2.09902 A77 2.09331 -0.00000 0.00020 -0.00017 0.00002 2.09333 A78 2.09011 0.00000 -0.00018 0.00015 -0.00004 2.09008 A79 2.10017 0.00000 0.00000 0.00002 0.00002 2.10020 A80 2.09290 -0.00000 0.00018 -0.00017 0.00001 2.09291 A81 2.09297 -0.00001 0.00022 -0.00019 0.00003 2.09300 A82 2.09449 0.00001 -0.00012 0.00008 -0.00003 2.09445 A83 2.09573 -0.00000 -0.00010 0.00010 0.00000 2.09573 A84 3.14169 -0.00002 0.00090 -0.00081 0.00009 3.14178 A85 3.14084 0.00003 -0.00015 0.00120 0.00105 3.14189 D1 0.00676 -0.00000 0.00006 -0.00011 -0.00005 0.00670 D2 3.12309 -0.00000 -0.00027 0.00024 -0.00004 3.12306 D3 -0.00451 0.00000 -0.00008 0.00013 0.00005 -0.00446 D4 3.13304 0.00000 0.00013 0.00014 0.00027 3.13331 D5 -2.81279 0.00001 0.00013 0.00040 0.00053 -2.81226 D6 -0.73283 0.00001 -0.00023 0.00071 0.00048 -0.73236 D7 1.38860 0.00001 0.00003 0.00049 0.00051 1.38911 D8 3.10533 0.00000 0.00078 -0.00028 0.00050 3.10583 D9 0.00011 0.00000 0.00000 -0.00019 -0.00019 -0.00008 D10 -0.98358 -0.00000 0.00018 -0.00000 0.00018 -0.98340 D11 1.10265 -0.00000 0.00038 -0.00022 0.00016 1.10281 D12 -3.12109 -0.00000 0.00021 -0.00001 0.00019 -3.12089 D13 2.11307 -0.00000 0.00115 -0.00012 0.00103 2.11410 D14 -2.08389 -0.00000 0.00134 -0.00033 0.00101 -2.08287 D15 -0.02444 -0.00000 0.00117 -0.00013 0.00104 -0.02339 D16 -0.00536 0.00001 0.00003 0.00025 0.00028 -0.00508 D17 -3.13943 -0.00000 -0.00003 -0.00009 -0.00012 -3.13955 D18 -3.10575 0.00001 -0.00086 0.00036 -0.00050 -3.10625 D19 0.04336 -0.00000 -0.00091 0.00002 -0.00090 0.04246 D20 -0.00696 0.00000 -0.00002 0.00006 0.00004 -0.00692 D21 -3.12191 0.00000 0.00033 -0.00031 0.00002 -3.12188 D22 0.00341 -0.00000 -0.00004 0.00005 0.00000 0.00341 D23 -3.13466 -0.00000 -0.00005 -0.00009 -0.00014 -3.13480 D24 0.00523 -0.00001 -0.00003 0.00007 0.00004 0.00527 D25 -3.14129 0.00000 0.00007 0.00006 0.00013 -3.14116 D26 0.00793 -0.00001 -0.00004 -0.00019 -0.00024 0.00770 D27 -3.14155 -0.00000 0.00002 0.00016 0.00018 -3.14137 D28 -0.00833 0.00001 0.00005 0.00008 0.00012 -0.00821 D29 3.13830 0.00000 -0.00005 0.00008 0.00003 3.13833 D30 -0.92498 0.00000 -0.00028 0.00014 -0.00015 -0.92513 D31 1.24315 0.00000 -0.00041 0.00019 -0.00022 1.24293 D32 -2.99156 0.00000 -0.00032 0.00016 -0.00016 -2.99172 D33 -2.99535 0.00001 -0.00025 0.00010 -0.00015 -2.99550 D34 -0.82722 0.00000 -0.00037 0.00015 -0.00022 -0.82744 D35 1.22125 0.00000 -0.00029 0.00012 -0.00016 1.22109 D36 1.17159 0.00000 -0.00029 0.00015 -0.00014 1.17145 D37 -2.94347 0.00000 -0.00041 0.00020 -0.00021 -2.94368 D38 -0.89499 -0.00000 -0.00032 0.00017 -0.00015 -0.89515 D39 1.16752 -0.00001 0.00008 -0.00025 -0.00018 1.16734 D40 -0.91710 -0.00000 -0.00003 -0.00009 -0.00012 -0.91722 D41 -3.01807 -0.00000 0.00002 -0.00017 -0.00015 -3.01822 D42 -3.06451 -0.00000 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0.00000 -0.00014 -0.00002 -0.00017 -3.11751 D61 1.06323 -0.00000 -0.00031 0.00009 -0.00022 1.06301 D62 -1.02550 -0.00000 -0.00011 -0.00009 -0.00020 -1.02570 D63 1.92087 -0.00000 -0.00020 0.00006 -0.00014 1.92074 D64 -1.24916 -0.00000 -0.00057 0.00045 -0.00012 -1.24928 D65 -2.18247 0.00000 -0.00011 -0.00001 -0.00012 -2.18259 D66 0.93068 0.00001 -0.00048 0.00038 -0.00011 0.93058 D67 -0.11715 0.00000 -0.00010 -0.00000 -0.00010 -0.11726 D68 2.99600 0.00000 -0.00047 0.00039 -0.00008 2.99591 D69 -0.00145 0.00000 0.00008 0.00003 0.00011 -0.00134 D70 3.14109 0.00000 0.00014 -0.00003 0.00011 3.14119 D71 3.13589 -0.00000 -0.00000 0.00004 0.00004 3.13593 D72 -0.00476 0.00000 0.00006 -0.00002 0.00003 -0.00473 D73 3.14136 -0.00000 -0.00001 -0.00008 -0.00009 3.14127 D74 0.00814 -0.00000 -0.00001 -0.00008 -0.00009 0.00805 D75 0.00391 -0.00000 0.00007 -0.00009 -0.00002 0.00389 D76 -3.12931 -0.00000 0.00007 -0.00009 -0.00002 -3.12933 D77 -3.13852 0.00000 -0.00005 0.00003 -0.00002 -3.13854 D78 0.00304 0.00000 0.00000 0.00000 0.00001 0.00305 D79 0.00214 0.00000 -0.00010 0.00009 -0.00001 0.00213 D80 -3.13948 0.00000 -0.00005 0.00007 0.00001 -3.13947 D81 -0.00058 0.00000 -0.00015 0.00013 -0.00002 -0.00059 D82 -3.14082 -0.00000 0.00005 -0.00005 0.00001 -3.14081 D83 3.13247 0.00000 -0.00014 0.00012 -0.00001 3.13246 D84 -0.00777 0.00000 0.00006 -0.00005 0.00001 -0.00776 D85 0.00172 -0.00000 0.00009 -0.00013 -0.00004 0.00168 D86 -3.13540 -0.00000 -0.00015 -0.00014 -0.00028 -3.13568 D87 3.13949 -0.00000 0.00010 0.00001 0.00011 3.13961 D88 0.00237 -0.00000 -0.00014 0.00001 -0.00013 0.00224 D89 -3.04876 -0.00001 -0.00204 -0.00041 -0.00245 -3.05121 D90 0.09315 -0.00001 -0.00221 -0.00026 -0.00247 0.09068 D91 0.09681 -0.00001 -0.00205 -0.00056 -0.00261 0.09420 D92 -3.04447 -0.00001 -0.00223 -0.00041 -0.00263 -3.04710 D93 -3.14153 0.00000 -0.00011 0.00010 -0.00000 -3.14153 D94 0.00154 -0.00000 0.00002 -0.00005 -0.00003 0.00152 D95 0.00009 0.00000 -0.00015 0.00013 -0.00003 0.00007 D96 -3.14002 -0.00000 -0.00003 -0.00002 -0.00005 -3.14007 D97 3.14079 -0.00000 0.00023 -0.00021 0.00002 3.14081 D98 -0.00229 0.00000 0.00010 -0.00006 0.00004 -0.00225 D99 -0.00213 -0.00000 0.00003 -0.00004 -0.00001 -0.00214 D100 3.13797 0.00000 -0.00010 0.00011 0.00001 3.13798 D101 -3.13689 -0.00000 -0.00025 0.00008 -0.00016 -3.13705 D102 0.01164 -0.00000 -0.00045 0.00010 -0.00035 0.01129 D103 0.00439 -0.00000 -0.00007 -0.00007 -0.00014 0.00425 D104 -3.13026 -0.00000 -0.00028 -0.00005 -0.00033 -3.13060 D105 3.13783 0.00000 0.00022 -0.00009 0.00013 3.13796 D106 -0.00187 0.00000 0.00021 -0.00010 0.00011 -0.00176 D107 -0.00346 0.00000 0.00005 0.00006 0.00011 -0.00335 D108 3.14003 0.00000 0.00004 0.00005 0.00009 3.14012 D109 -0.00233 0.00000 0.00004 0.00005 0.00009 -0.00224 D110 -3.14054 -0.00000 -0.00003 0.00001 -0.00002 -3.14056 D111 3.13244 0.00000 0.00024 0.00004 0.00028 3.13271 D112 -0.00577 0.00000 0.00017 -0.00000 0.00017 -0.00560 D113 0.00048 -0.00000 0.00001 -0.00003 -0.00002 0.00046 D114 -3.13986 -0.00000 -0.00003 -0.00000 -0.00004 -3.13990 D115 3.14015 -0.00000 0.00002 -0.00002 -0.00000 3.14015 D116 -0.00019 -0.00000 -0.00002 0.00000 -0.00002 -0.00021 D117 -0.00073 -0.00000 0.00003 -0.00003 -0.00000 -0.00073 D118 -3.14096 -0.00000 0.00002 -0.00009 -0.00006 -3.14103 D119 3.13750 0.00000 0.00009 0.00002 0.00011 3.13760 D120 -0.00274 -0.00000 0.00009 -0.00005 0.00004 -0.00270 D121 0.00165 0.00000 -0.00005 0.00001 -0.00003 0.00161 D122 -3.14130 0.00000 -0.00005 0.00008 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 0.00005 -0.00091 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010050 0.000006 NO RMS Displacement 0.001582 0.000004 NO Predicted change in Energy=-1.224048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751727 -1.689656 2.573316 2 9 0 -3.567338 -1.121709 1.733843 3 9 0 -6.995981 -1.101848 -1.444729 4 8 0 -0.861618 0.285663 -1.250714 5 7 0 -2.134308 2.035446 0.728061 6 7 0 1.550234 -1.021592 0.234471 7 7 0 -1.832143 2.734957 -0.385767 8 7 0 -3.512145 3.735018 0.733244 9 7 0 8.650693 0.928551 -1.679236 10 6 0 -1.553777 -0.209624 -0.133532 11 6 0 -0.884666 -1.560705 0.267011 12 6 0 -1.433531 0.804007 1.027328 13 6 0 -3.028496 -0.454461 -0.475039 14 6 0 -0.802738 -2.514129 -0.926253 15 6 0 0.479319 -1.379053 0.875789 16 6 0 -3.962915 -0.894565 0.462881 17 6 0 -3.503884 -0.246257 -1.771285 18 6 0 2.651199 -0.965028 1.058627 19 6 0 -5.297187 -1.119355 0.169115 20 6 0 -4.834496 -0.458374 -2.117413 21 6 0 -3.137380 2.642106 1.378984 22 6 0 2.403604 -1.295473 2.367979 23 6 0 -5.710109 -0.891855 -1.134828 24 6 0 3.946942 -0.567075 0.490951 25 6 0 -2.688316 3.742199 -0.339480 26 6 0 5.125248 -0.592928 1.251786 27 6 0 4.015622 -0.148864 -0.845839 28 6 0 6.335438 -0.208941 0.699875 29 6 0 5.220847 0.236716 -1.409569 30 6 0 6.389917 0.209592 -0.637520 31 6 0 7.636226 0.606048 -1.211627 32 1 0 -1.526698 -2.006204 1.033093 33 1 0 -0.376360 1.035471 1.180948 34 1 0 -1.850751 0.404146 1.951448 35 1 0 -0.147275 -2.102754 -1.695304 36 1 0 -1.793747 -2.677204 -1.357422 37 1 0 -0.403334 -3.479985 -0.606427 38 1 0 -1.063913 1.238944 -1.314154 39 1 0 -2.796147 0.084740 -2.522923 40 1 0 -5.985921 -1.459628 0.933124 41 1 0 -5.191059 -0.293713 -3.127902 42 1 0 -3.549936 2.263342 2.303824 43 1 0 3.086387 -1.324540 3.205173 44 1 0 -2.709339 4.504459 -1.106348 45 1 0 5.104130 -0.921635 2.285455 46 1 0 3.105574 -0.129994 -1.434740 47 1 0 7.240847 -0.233596 1.296718 48 1 0 5.263149 0.560154 -2.444218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436395 0.000000 3 F 8.747410 4.675394 0.000000 4 O 4.596518 4.267223 6.292315 0.000000 5 N 5.060686 3.610097 6.180574 2.932069 0.000000 6 N 2.560101 5.333636 8.709991 3.119571 4.812999 7 N 5.916905 4.730488 6.519793 2.772922 1.349531 8 N 7.140977 4.959036 6.346334 4.781154 2.187923 9 N 9.345206 12.850407 15.779605 9.543637 11.105699 10 C 3.851346 2.893686 5.668588 1.404453 2.473802 11 C 2.830804 3.088857 6.363079 2.390208 3.834902 12 C 3.658386 2.959844 6.378417 2.405253 1.448133 13 C 5.010814 2.369542 4.135256 2.417605 2.906313 14 C 3.917027 4.081416 6.373352 2.819145 5.020803 15 C 1.747077 4.144624 7.832097 3.015196 4.302519 16 C 5.226276 1.350341 3.589071 3.734620 3.463971 17 C 6.250535 3.613359 3.610182 2.745087 3.650841 18 C 2.535224 6.257049 9.967627 4.386020 5.658020 19 C 6.534125 2.332543 2.343224 4.864593 4.502110 20 C 7.397627 4.108269 2.353419 4.133825 4.648320 21 C 5.942705 3.804877 6.072837 4.200860 1.340855 22 C 1.710626 6.007035 10.145266 5.124120 5.863190 23 C 7.492806 3.587976 1.339255 4.990775 4.982550 24 C 3.975655 7.636544 11.125664 5.184864 6.618982 25 C 7.058564 5.359939 6.575892 4.014326 2.087960 26 C 4.698610 8.721985 12.427967 6.548053 7.738461 27 C 4.971687 8.068610 11.068977 4.913269 6.713420 28 C 6.072901 9.998360 13.532307 7.473089 8.762115 29 C 6.288665 9.431784 12.289991 6.084736 7.867858 30 C 6.760606 10.321949 13.474187 7.277813 8.823885 31 C 8.184887 11.712419 14.733388 8.503971 10.063244 32 H 2.768340 2.331865 6.072110 3.303144 4.098435 33 H 3.261531 3.891202 7.435166 2.590496 2.072543 34 H 3.397590 2.307002 6.346293 3.353545 2.058693 35 H 4.381776 4.941490 6.925993 2.532288 5.190924 36 H 4.785958 3.888587 5.436230 3.107866 5.164716 37 H 3.827558 4.587946 7.058419 3.847757 5.932714 38 H 5.194773 4.596749 6.378541 0.976571 2.439427 39 H 6.458138 4.491137 4.495453 2.324067 3.848660 40 H 6.938231 2.569997 2.608144 5.837266 5.205048 41 H 8.352798 5.192168 2.596901 4.754320 5.444002 42 H 5.848344 3.432747 6.103391 4.875757 2.130485 43 H 2.446057 6.817478 11.105194 6.167206 6.684403 44 H 7.992870 6.360551 7.065443 4.607945 3.129176 45 H 4.429011 8.691298 12.663311 7.039334 7.972753 46 H 4.902821 7.453266 10.148203 3.993151 6.068212 47 H 6.771890 10.853418 14.524347 8.509347 9.662580 48 H 7.112680 9.912737 12.411587 6.246005 8.183044 6 7 8 9 10 6 N 0.000000 7 N 5.092822 0.000000 8 N 6.964323 2.252712 0.000000 9 N 7.608013 10.715691 12.713417 0.000000 10 C 3.229489 2.968445 4.488508 10.383441 0.000000 11 C 2.494081 4.447083 5.930067 10.045265 1.559989 12 C 3.586682 2.425757 3.605266 10.441867 1.545802 13 C 4.667956 3.407582 4.386980 11.822279 1.533418 14 C 3.018514 5.376310 7.010467 10.088924 2.550139 15 C 1.298432 4.884615 6.488900 8.867049 2.553384 16 C 5.519340 4.293463 4.659327 12.923449 2.574646 17 C 5.492569 3.688091 4.703539 12.211568 2.546860 18 C 1.376429 5.989701 7.757778 6.861157 4.435504 19 C 6.848431 5.212499 5.202840 14.218076 3.864237 20 C 6.827397 4.712757 5.240171 13.563402 3.841976 21 C 6.058574 2.196955 1.323588 12.298279 3.595534 22 C 2.314110 6.462897 7.935634 7.768678 4.805985 23 C 7.389478 5.362227 5.452402 14.485955 4.329334 24 C 2.452871 6.713410 8.614214 5.391835 5.547581 25 C 6.402220 1.322766 1.352584 11.759451 4.116612 26 C 3.741578 7.884268 9.674944 4.830585 6.831939 27 C 2.829640 6.536395 8.616573 4.831072 5.615094 28 C 4.875980 8.749545 10.608054 3.509198 7.933112 29 C 4.214215 7.552089 9.648570 3.509302 6.908184 30 C 5.069390 8.604831 10.599927 2.590982 7.970697 31 C 6.463722 9.739831 11.741343 1.162674 9.288905 32 H 3.327877 4.958334 6.082231 10.933838 2.142300 33 H 2.973061 2.731695 4.161867 9.469941 2.159729 34 H 4.067854 3.300848 3.916498 11.123722 2.193638 35 H 2.788275 5.287449 7.162386 9.305552 2.828661 36 H 4.056771 5.498825 6.959911 11.054021 2.764859 37 H 3.250728 6.380885 7.969673 10.127266 3.498915 38 H 3.787087 1.920973 4.051674 9.726418 1.931886 39 H 5.264810 3.538416 4.943663 11.508865 2.709119 40 H 7.581136 6.048793 5.757071 15.058496 4.726962 41 H 7.568380 5.289089 5.827338 13.970922 4.712021 42 H 6.409738 3.226009 2.152668 12.903557 4.005111 43 H 3.358067 7.318901 8.674686 7.739210 5.824183 44 H 7.104857 2.102343 2.149566 11.923324 4.950179 45 H 4.104474 8.283597 9.916349 5.632058 7.119423 46 H 2.449550 5.804252 7.964464 5.650543 4.838288 47 H 5.842293 9.693411 11.475811 3.492070 8.910196 48 H 4.843866 7.701309 9.858084 3.492330 7.238944 11 12 13 14 15 11 C 0.000000 12 C 2.543855 0.000000 13 C 2.523970 2.526809 0.000000 14 C 1.529578 3.901847 3.065914 0.000000 15 C 1.504680 2.906495 3.870965 2.485844 0.000000 16 C 3.155586 3.098634 1.395179 3.813056 4.487612 17 C 3.569696 3.636159 1.396280 3.626777 4.914889 18 C 3.672033 4.451458 5.905230 4.274241 2.218538 19 C 4.435619 4.400420 2.450301 4.831697 5.825363 20 C 4.743603 4.800996 2.441115 4.679750 6.167944 21 C 4.896409 2.530883 3.610814 6.111581 5.431706 22 C 3.911155 4.574797 6.188519 4.755809 2.436491 23 C 5.069262 5.083305 2.796012 5.172771 6.526021 24 C 4.937801 5.578266 7.042908 5.325312 3.582153 25 C 5.633984 3.474999 4.212606 6.560590 6.143127 26 C 6.166477 6.709649 8.335744 6.601203 4.726946 27 C 5.219632 5.840376 7.060488 5.368197 4.121021 28 C 7.358297 7.841566 9.440549 7.675398 5.974466 29 C 6.581712 7.109221 8.330830 6.639602 5.505966 30 C 7.541331 8.020685 9.443192 7.696512 6.304686 31 C 8.915536 9.344121 10.742604 9.001836 7.714872 32 H 1.094329 2.811761 2.633964 2.149684 2.107644 33 H 2.798890 1.093062 3.463526 4.149910 2.579774 34 H 2.762478 1.089935 2.830570 4.230346 3.125071 35 H 2.165235 4.185265 3.536574 1.091009 2.743516 36 H 2.170664 4.235047 2.691430 1.092978 3.440822 37 H 2.162917 4.699260 4.007809 1.093019 2.718446 38 H 3.220287 2.410047 2.726045 3.782094 3.745841 39 H 3.760982 3.870188 2.130388 3.643783 4.941924 40 H 5.145554 5.084995 3.426317 5.606661 6.465996 41 H 5.628119 5.708760 3.426397 5.388400 7.025715 42 H 5.086807 2.870238 3.921789 6.387857 5.616157 43 H 4.945486 5.450081 7.189770 5.797336 3.496543 44 H 6.480877 4.457982 5.009122 7.275173 6.979407 45 H 6.352024 6.877626 8.601058 6.909573 4.856467 46 H 4.567812 5.247629 6.217164 4.606253 3.714285 47 H 8.297317 8.740367 10.423402 8.651109 6.870773 48 H 7.045881 7.546961 8.582453 6.967813 6.137426 16 17 18 19 20 16 C 0.000000 17 C 2.371183 0.000000 18 C 6.641263 6.812494 0.000000 19 C 1.384598 2.782695 7.999493 0.000000 20 C 2.758230 1.391160 8.147365 2.424704 0.000000 21 C 3.745503 4.289657 6.828008 4.503014 4.971717 22 C 6.657529 7.289223 1.372916 8.010506 8.556259 23 C 2.367566 2.385226 8.644539 1.386553 1.385669 24 C 7.916683 7.793295 1.469549 9.266203 9.161278 25 C 4.875241 4.315437 7.254178 5.540721 5.041027 26 C 9.127325 9.149921 2.509320 10.491732 10.515041 27 C 8.119475 7.576867 2.480881 9.418089 8.946356 28 C 10.323871 10.144963 3.778093 11.680262 11.522445 29 C 9.440728 8.745572 3.760223 10.721950 10.104163 30 C 10.469535 9.968978 4.270206 11.790045 11.341239 31 C 11.815070 11.186674 5.698494 13.120847 12.548798 32 H 2.737889 3.856322 4.305754 3.968571 4.823173 33 H 4.135703 4.487752 3.630850 5.466408 5.743321 34 H 2.892010 4.124877 4.789501 4.168416 5.118819 35 H 4.547152 3.836559 4.087788 5.564596 4.985198 36 H 3.346131 3.000892 5.341010 4.126900 3.840175 37 H 4.527519 4.628963 4.292736 5.488519 5.572110 38 H 4.014216 2.892793 4.928452 5.067768 4.212292 39 H 3.351927 1.084164 6.603264 3.866797 2.148087 40 H 2.152435 3.866084 8.652180 1.083444 3.410875 41 H 3.842275 2.165460 8.915082 3.400480 1.084129 42 H 3.678587 4.786097 7.101194 4.364918 5.348380 43 H 7.576128 8.328236 2.219527 8.918748 9.582304 44 H 5.760503 4.862381 7.958503 6.320684 5.492564 45 H 9.248450 9.539979 2.742966 10.616280 10.880080 46 H 7.358606 6.619042 2.668449 8.611480 7.976126 47 H 11.254175 11.174169 4.653660 12.619761 12.550726 48 H 9.782009 8.829723 4.628001 11.007768 10.154144 21 22 23 24 25 21 C 0.000000 22 C 6.869144 0.000000 23 C 5.042525 8.846745 0.000000 24 C 7.827839 2.536867 9.798330 0.000000 25 C 2.089254 7.657423 5.589121 7.955256 0.000000 26 C 8.874268 3.024368 11.099109 1.402834 9.076190 27 C 7.994048 3.773850 9.758350 1.402364 7.767854 28 C 9.915843 4.407090 12.203594 2.424216 9.905549 29 C 9.133558 4.955233 10.992495 2.425054 8.717130 30 C 10.037569 5.214301 12.160227 2.800854 9.745894 31 C 11.266205 6.618889 13.430348 4.229161 10.825536 32 H 4.931604 4.211215 4.841754 5.685573 6.023077 33 H 3.200582 3.817138 6.125870 4.662101 3.870816 34 H 2.644162 4.600189 5.108754 6.057191 4.134303 35 H 6.395754 4.865074 5.720623 4.888827 6.516028 36 H 6.130932 5.779753 4.309861 6.389416 6.560884 37 H 6.992628 4.636602 5.927856 5.349223 7.579732 38 H 3.677108 5.657300 5.114645 5.623946 3.139261 39 H 4.677760 7.270717 3.372198 7.414684 4.260993 40 H 5.013701 8.512924 2.162144 9.982682 6.289096 41 H 5.757486 9.427997 2.144651 9.832287 5.507051 42 H 1.081200 6.936420 5.142562 8.215896 3.149041 43 H 7.602928 1.080709 9.818410 2.946407 8.460709 44 H 3.135037 8.476576 6.174596 8.519266 1.081466 45 H 9.024657 2.727528 11.342266 2.164497 9.453245 46 H 7.387561 4.038784 8.853623 2.146444 7.054264 47 H 10.769588 5.066962 13.193672 3.407386 10.819998 48 H 9.461516 5.897253 11.146086 3.408557 8.819361 26 27 28 29 30 26 C 0.000000 27 C 2.414227 0.000000 28 C 1.384417 2.788259 0.000000 29 C 2.789311 1.385290 2.427072 0.000000 30 C 2.410996 2.410220 1.402413 1.401257 0.000000 31 C 3.716310 3.716512 2.451550 2.451457 1.428308 32 H 6.803937 6.139822 8.071825 7.518420 8.388890 33 H 5.737978 4.979963 6.843115 6.219125 7.054885 34 H 7.081542 6.522651 8.303975 7.831472 8.639977 35 H 6.226106 4.676429 7.165820 5.862720 7.014322 36 H 7.682751 6.356335 8.741193 7.595932 8.707710 37 H 6.507939 5.539031 7.603762 6.788985 7.730601 38 H 6.945899 5.286493 7.804042 6.364886 7.554930 39 H 8.800918 7.019073 9.688061 8.095359 9.378385 40 H 11.149475 10.242738 12.386868 11.573998 12.586285 41 H 11.211483 9.486399 12.145747 10.566068 11.856404 42 H 9.193686 8.542645 10.315302 9.737717 10.567405 43 H 2.916836 4.319305 4.251754 5.318767 5.294635 44 H 9.639756 8.182077 10.357923 9.010739 10.072841 45 H 1.084881 3.403973 2.130285 3.874094 3.387728 46 H 3.392758 1.084134 3.872316 2.146972 3.396731 47 H 2.146369 3.872958 1.084709 3.409631 2.159114 48 H 3.874152 2.147986 3.409785 1.084850 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.788861 0.000000 33 H 8.373192 3.255292 0.000000 34 H 10.002426 2.599649 1.779345 0.000000 35 H 8.255569 3.058804 4.263069 4.741854 0.000000 36 H 9.986260 2.497222 4.715535 4.521790 1.776240 37 H 9.038609 2.474268 4.856416 4.870750 1.774256 38 H 8.723731 4.031715 2.596087 3.461236 3.486036 39 H 10.527376 4.316110 4.525254 4.584298 3.533640 40 H 13.943811 4.493708 6.144437 4.648685 6.435218 41 H 13.000804 5.802934 6.596532 6.119187 5.546596 42 H 11.842096 4.892573 3.583309 2.543228 6.828903 43 H 6.628448 5.144235 4.653789 5.379174 5.922572 44 H 11.056193 6.954465 4.765332 5.186507 7.110999 45 H 4.579837 6.834660 5.923342 7.087992 6.694680 46 H 4.595469 5.573895 4.508215 6.026336 3.813227 47 H 2.674532 8.948825 7.723068 9.137425 8.187202 48 H 2.674486 8.048597 6.720999 8.363838 6.076565 36 37 38 39 40 36 H 0.000000 37 H 1.772484 0.000000 38 H 3.983810 4.817212 0.000000 39 H 3.160939 4.701678 2.407061 0.000000 40 H 4.929849 6.133297 6.046380 4.950151 0.000000 41 H 4.511912 6.279528 4.761517 2.498965 4.299197 42 H 6.395148 7.166342 4.507712 5.349018 4.655465 43 H 6.816355 5.599321 6.649869 8.330748 9.353461 44 H 7.244145 8.325799 3.662540 4.641997 7.103927 45 H 7.995830 6.726091 7.461236 9.303100 11.185145 46 H 5.522464 4.921482 4.390120 6.005045 9.488414 47 H 9.728287 8.520241 8.829160 10.743940 13.288444 48 H 7.839732 7.197863 6.462934 8.073690 11.917531 41 42 43 44 45 41 H 0.000000 42 H 6.223782 0.000000 43 H 10.473135 7.597770 0.000000 44 H 5.767848 4.166351 9.282073 0.000000 45 H 11.648589 9.221566 2.253775 10.099363 0.000000 46 H 8.469222 8.000046 4.791253 7.443065 4.296600 47 H 13.195952 11.121599 4.700202 11.279632 2.452867 48 H 10.511279 10.154566 6.340819 8.994888 4.958910 46 47 48 46 H 0.000000 47 H 4.957023 0.000000 48 H 2.480016 4.305337 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757993 0.0624313 0.0596330 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6915932336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000028 -0.000100 -0.000067 Rot= 1.000000 -0.000036 -0.000004 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1618 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2328 1770. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094177 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 -0.000006747 -0.000001109 -0.000024708 2 9 0.000007331 -0.000002926 -0.000003058 3 9 -0.000023103 -0.000000952 -0.000004583 4 8 -0.000015215 -0.000009625 -0.000013369 5 7 -0.000009422 0.000033423 0.000054076 6 7 -0.000000411 0.000004744 0.000020815 7 7 -0.000012393 0.000005163 0.000005328 8 7 0.000014490 -0.000010549 -0.000010260 9 7 -0.000025267 0.000010960 0.000026682 10 6 0.000013544 -0.000029903 0.000015315 11 6 -0.000001924 0.000038849 -0.000010819 12 6 -0.000004242 -0.000013923 -0.000025393 13 6 -0.000003351 -0.000003289 -0.000012185 14 6 -0.000003298 0.000002578 0.000003602 15 6 0.000004697 -0.000002940 0.000002869 16 6 0.000023421 0.000000027 0.000011108 17 6 0.000010374 0.000004883 0.000008669 18 6 0.000004462 0.000009088 -0.000006404 19 6 -0.000034910 0.000001123 -0.000029247 20 6 -0.000014783 -0.000003633 0.000000463 21 6 0.000006260 -0.000030187 -0.000021288 22 6 0.000001368 -0.000010686 -0.000000438 23 6 0.000037400 0.000003365 0.000023793 24 6 -0.000000796 -0.000006794 -0.000009415 25 6 0.000005391 0.000012685 0.000004153 26 6 -0.000004434 0.000009085 -0.000022322 27 6 -0.000001899 -0.000014705 0.000023331 28 6 -0.000023336 0.000001489 -0.000019647 29 6 0.000012079 0.000003347 0.000011322 30 6 -0.000003026 0.000010637 0.000025377 31 6 0.000039944 -0.000016440 -0.000057619 32 1 -0.000005104 -0.000009786 0.000007466 33 1 0.000004542 -0.000001096 0.000001097 34 1 0.000001595 -0.000003958 0.000010539 35 1 -0.000002545 0.000003333 -0.000000251 36 1 -0.000006464 -0.000001891 -0.000007621 37 1 0.000004133 -0.000004200 -0.000008193 38 1 0.000008231 0.000010167 0.000001516 39 1 0.000000671 0.000005093 0.000004196 40 1 0.000007069 -0.000000697 0.000002495 41 1 0.000002431 0.000004596 0.000005084 42 1 -0.000002697 0.000002388 0.000011631 43 1 0.000000599 -0.000006279 -0.000003656 44 1 -0.000003915 0.000005158 0.000008301 45 1 0.000001241 -0.000003088 0.000008629 46 1 -0.000004652 0.000003051 -0.000005169 47 1 0.000001891 -0.000000463 -0.000001929 48 1 0.000000772 0.000003890 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057619 RMS 0.000014332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036026 RMS 0.000007952 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= -9.49D-08 DEPred=-1.22D-07 R= 7.75D-01 Trust test= 7.75D-01 RLast= 5.86D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00359 0.00449 0.00541 0.00718 Eigenvalues --- 0.00842 0.01009 0.01288 0.01505 0.01686 Eigenvalues --- 0.01702 0.01800 0.01843 0.01986 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02215 Eigenvalues --- 0.02237 0.02245 0.02270 0.02275 0.02282 Eigenvalues --- 0.02390 0.02500 0.02510 0.02598 0.02860 Eigenvalues --- 0.02900 0.03893 0.04866 0.04918 0.05216 Eigenvalues --- 0.05440 0.05622 0.05694 0.05845 0.05889 Eigenvalues --- 0.06781 0.07980 0.08774 0.09364 0.12746 Eigenvalues --- 0.14669 0.15866 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16083 0.16181 0.16325 0.17012 Eigenvalues --- 0.17799 0.18941 0.19766 0.21990 0.22293 Eigenvalues --- 0.22665 0.23035 0.23492 0.23820 0.24163 Eigenvalues --- 0.24293 0.24774 0.24890 0.24928 0.24994 Eigenvalues --- 0.25032 0.25209 0.25446 0.25981 0.25990 Eigenvalues --- 0.27732 0.28156 0.29340 0.29595 0.30348 Eigenvalues --- 0.31940 0.33238 0.33476 0.34320 0.34453 Eigenvalues --- 0.34466 0.34493 0.34698 0.34801 0.35161 Eigenvalues --- 0.35401 0.35405 0.35455 0.35478 0.35509 Eigenvalues --- 0.35581 0.35646 0.35828 0.35874 0.36004 Eigenvalues --- 0.36575 0.41321 0.41685 0.42347 0.42623 Eigenvalues --- 0.43033 0.43082 0.45257 0.45884 0.46407 Eigenvalues --- 0.46785 0.46926 0.47438 0.47633 0.47790 Eigenvalues --- 0.48074 0.48502 0.48867 0.50734 0.52541 Eigenvalues --- 0.53303 0.54141 0.56778 0.58137 0.61018 Eigenvalues --- 0.63327 0.66424 1.27646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.82819927D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24864 0.27304 -0.28410 -0.44602 0.04840 RFO-DIIS coefs: 0.10486 0.00616 0.03512 0.01389 0.00000 Iteration 1 RMS(Cart)= 0.00092066 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30150 -0.00002 0.00023 -0.00013 0.00010 3.30159 R2 3.23261 0.00000 -0.00016 0.00012 -0.00004 3.23258 R3 2.55177 -0.00000 -0.00001 0.00004 0.00003 2.55180 R4 2.53082 0.00002 0.00001 -0.00002 -0.00000 2.53082 R5 2.65403 0.00001 -0.00004 -0.00003 -0.00006 2.65397 R6 1.84545 0.00001 -0.00005 0.00003 -0.00002 1.84543 R7 2.55024 0.00001 -0.00006 0.00005 -0.00002 2.55023 R8 2.73657 0.00002 -0.00002 0.00002 -0.00000 2.73657 R9 2.53385 -0.00002 0.00003 -0.00002 0.00000 2.53385 R10 2.45368 -0.00001 0.00003 -0.00006 -0.00003 2.45365 R11 2.60107 -0.00001 0.00012 -0.00008 0.00004 2.60112 R12 2.49967 -0.00001 -0.00002 -0.00000 -0.00002 2.49965 R13 2.50122 0.00001 0.00007 -0.00007 -0.00000 2.50122 R14 2.55601 -0.00002 0.00012 -0.00009 0.00003 2.55605 R15 2.19714 -0.00003 0.00006 -0.00006 0.00000 2.19714 R16 2.94795 -0.00003 0.00005 -0.00005 0.00000 2.94795 R17 2.92114 0.00001 -0.00001 0.00000 -0.00001 2.92113 R18 2.89774 -0.00001 0.00002 -0.00003 -0.00002 2.89772 R19 2.89048 0.00000 -0.00002 0.00001 -0.00000 2.89048 R20 2.84343 -0.00000 -0.00002 0.00000 -0.00002 2.84341 R21 2.06798 0.00001 -0.00005 0.00005 0.00000 2.06798 R22 2.06559 0.00000 -0.00001 0.00002 0.00000 2.06559 R23 2.05968 0.00001 -0.00005 0.00005 -0.00000 2.05968 R24 2.63651 -0.00001 -0.00007 0.00002 -0.00005 2.63646 R25 2.63859 -0.00001 0.00012 -0.00009 0.00003 2.63862 R26 2.06171 -0.00000 0.00004 -0.00004 0.00000 2.06171 R27 2.06543 0.00001 -0.00003 0.00004 0.00001 2.06544 R28 2.06551 0.00000 -0.00001 0.00002 0.00001 2.06551 R29 2.61651 0.00002 0.00002 0.00001 0.00003 2.61654 R30 2.62891 0.00001 -0.00006 0.00003 -0.00003 2.62889 R31 2.04877 -0.00000 -0.00001 0.00001 -0.00000 2.04877 R32 2.59444 0.00000 -0.00002 0.00000 -0.00001 2.59442 R33 2.77705 -0.00001 -0.00003 0.00000 -0.00002 2.77702 R34 2.62020 -0.00002 -0.00001 -0.00002 -0.00003 2.62017 R35 2.04741 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61853 -0.00000 0.00007 -0.00004 0.00003 2.61857 R37 2.04871 -0.00000 0.00001 -0.00002 -0.00000 2.04871 R38 2.04317 0.00001 -0.00003 0.00004 0.00000 2.04317 R39 2.04224 -0.00000 0.00000 -0.00001 -0.00000 2.04224 R40 2.65097 -0.00001 0.00007 -0.00008 -0.00000 2.65097 R41 2.65008 -0.00002 0.00005 -0.00006 -0.00001 2.65007 R42 2.04367 0.00000 -0.00001 0.00001 -0.00000 2.04367 R43 2.61617 -0.00000 0.00005 -0.00004 0.00002 2.61619 R44 2.05013 0.00001 -0.00007 0.00007 0.00000 2.05013 R45 2.61782 0.00001 -0.00002 0.00002 0.00000 2.61782 R46 2.04872 0.00001 -0.00002 0.00002 0.00001 2.04872 R47 2.65018 -0.00001 0.00002 -0.00004 -0.00002 2.65016 R48 2.04980 0.00000 -0.00003 0.00002 -0.00001 2.04980 R49 2.64799 -0.00001 0.00006 -0.00006 -0.00000 2.64799 R50 2.05007 -0.00000 -0.00003 0.00002 -0.00001 2.05006 R51 2.69911 0.00002 -0.00009 0.00010 0.00001 2.69912 A1 1.56376 0.00000 -0.00004 0.00003 -0.00002 1.56375 A2 1.86903 0.00001 0.00011 -0.00004 0.00007 1.86910 A3 2.09785 -0.00001 0.00002 -0.00006 -0.00003 2.09781 A4 1.91097 -0.00001 0.00002 -0.00001 0.00001 1.91098 A5 2.27369 0.00001 -0.00003 0.00006 0.00003 2.27372 A6 1.95550 0.00001 -0.00006 0.00009 0.00003 1.95553 A7 1.79352 0.00001 -0.00003 0.00003 0.00001 1.79353 A8 1.79144 0.00001 -0.00015 0.00014 -0.00000 1.79143 A9 1.87369 0.00000 0.00004 -0.00001 0.00003 1.87372 A10 1.90476 0.00001 0.00019 -0.00012 0.00007 1.90483 A11 1.93170 -0.00000 -0.00004 0.00001 -0.00002 1.93168 A12 1.91956 -0.00000 -0.00028 0.00022 -0.00006 1.91949 A13 1.90858 -0.00000 0.00006 -0.00008 -0.00002 1.90856 A14 1.92491 0.00000 0.00003 -0.00002 0.00001 1.92492 A15 1.94177 -0.00000 0.00018 -0.00016 0.00002 1.94179 A16 1.96941 -0.00000 -0.00004 0.00005 0.00001 1.96942 A17 1.85530 0.00001 -0.00013 0.00011 -0.00002 1.85528 A18 1.92019 0.00001 -0.00016 0.00014 -0.00003 1.92016 A19 1.90053 -0.00000 0.00001 -0.00001 -0.00000 1.90053 A20 1.87313 -0.00001 0.00015 -0.00013 0.00002 1.87314 A21 1.94418 0.00002 -0.00003 0.00006 0.00003 1.94422 A22 1.89336 -0.00001 -0.00004 -0.00001 -0.00005 1.89332 A23 1.87753 -0.00000 0.00004 -0.00001 0.00003 1.87756 A24 1.89614 -0.00000 0.00008 -0.00005 0.00003 1.89617 A25 1.94592 -0.00001 -0.00000 -0.00004 -0.00004 1.94588 A26 1.90578 0.00000 -0.00005 0.00004 -0.00001 1.90576 A27 2.14690 -0.00002 0.00017 -0.00010 0.00007 2.14696 A28 2.10642 0.00001 -0.00008 0.00004 -0.00004 2.10639 A29 2.02986 0.00001 -0.00009 0.00006 -0.00003 2.02983 A30 1.92523 -0.00001 0.00019 -0.00018 0.00000 1.92523 A31 1.93070 0.00000 0.00003 0.00000 0.00004 1.93074 A32 1.91996 0.00001 -0.00010 0.00010 0.00001 1.91996 A33 1.89961 -0.00000 -0.00002 0.00001 -0.00001 1.89960 A34 1.89644 -0.00000 -0.00006 0.00003 -0.00003 1.89641 A35 1.89116 -0.00000 -0.00005 0.00004 -0.00001 1.89115 A36 1.98259 -0.00000 0.00000 -0.00002 -0.00002 1.98256 A37 2.10947 -0.00001 -0.00006 0.00003 -0.00003 2.10943 A38 2.19082 0.00002 0.00005 0.00001 0.00006 2.19088 A39 2.08243 -0.00001 0.00001 -0.00001 -0.00000 2.08242 A40 2.04281 0.00001 -0.00009 0.00006 -0.00003 2.04278 A41 2.15794 -0.00000 0.00008 -0.00005 0.00003 2.15798 A42 2.13399 -0.00001 0.00004 -0.00004 0.00000 2.13400 A43 2.05657 -0.00000 0.00009 -0.00009 -0.00000 2.05656 A44 2.09260 0.00001 -0.00013 0.00013 -0.00000 2.09259 A45 2.00083 -0.00001 -0.00001 -0.00002 -0.00004 2.00079 A46 2.07727 -0.00001 0.00005 -0.00006 -0.00001 2.07726 A47 2.20508 0.00001 -0.00003 0.00008 0.00005 2.20513 A48 2.04864 -0.00000 -0.00002 0.00001 -0.00001 2.04864 A49 2.11059 -0.00001 -0.00000 -0.00002 -0.00002 2.11057 A50 2.12395 0.00001 0.00002 0.00000 0.00003 2.12398 A51 2.06653 0.00000 -0.00000 0.00002 0.00002 2.06654 A52 2.12155 -0.00000 -0.00001 0.00000 -0.00000 2.12154 A53 2.09511 0.00000 0.00001 -0.00002 -0.00001 2.09510 A54 1.92684 -0.00000 0.00006 -0.00007 -0.00001 1.92683 A55 2.14385 0.00001 -0.00019 0.00015 -0.00004 2.14381 A56 2.21247 -0.00000 0.00013 -0.00008 0.00005 2.21252 A57 1.92207 -0.00001 0.00011 -0.00006 0.00005 1.92211 A58 2.10704 0.00000 -0.00015 0.00010 -0.00006 2.10698 A59 2.25408 0.00000 0.00004 -0.00004 0.00001 2.25408 A60 2.06897 -0.00000 0.00005 -0.00002 0.00003 2.06900 A61 2.08482 -0.00000 -0.00004 0.00003 -0.00001 2.08481 A62 2.12940 0.00000 -0.00002 -0.00000 -0.00002 2.12938 A63 2.12481 0.00001 -0.00003 0.00006 0.00003 2.12484 A64 2.08538 -0.00000 0.00003 -0.00004 -0.00001 2.08537 A65 2.07300 -0.00001 -0.00000 -0.00002 -0.00002 2.07297 A66 2.00197 -0.00002 0.00009 -0.00010 -0.00000 2.00197 A67 2.12290 0.00001 -0.00005 0.00008 0.00002 2.12293 A68 2.15830 0.00000 -0.00004 0.00002 -0.00002 2.15828 A69 2.10937 0.00000 -0.00000 0.00001 0.00001 2.10938 A70 2.10132 -0.00000 0.00007 -0.00004 0.00003 2.10135 A71 2.07247 -0.00000 -0.00007 0.00003 -0.00004 2.07243 A72 2.11009 0.00000 0.00006 -0.00004 0.00003 2.11011 A73 2.07359 -0.00000 0.00003 -0.00004 -0.00002 2.07358 A74 2.09950 -0.00000 -0.00009 0.00008 -0.00001 2.09949 A75 2.09083 0.00001 -0.00008 0.00009 0.00001 2.09084 A76 2.09902 -0.00000 -0.00004 0.00002 -0.00001 2.09900 A77 2.09333 -0.00001 0.00011 -0.00011 0.00000 2.09334 A78 2.09008 0.00001 -0.00011 0.00011 -0.00001 2.09007 A79 2.10020 -0.00000 0.00002 -0.00001 0.00001 2.10021 A80 2.09291 -0.00001 0.00009 -0.00010 -0.00000 2.09290 A81 2.09300 -0.00002 0.00013 -0.00014 -0.00001 2.09299 A82 2.09445 0.00002 -0.00008 0.00008 0.00000 2.09445 A83 2.09573 -0.00000 -0.00006 0.00006 0.00001 2.09574 A84 3.14178 -0.00003 0.00031 -0.00036 -0.00004 3.14174 A85 3.14189 -0.00004 -0.00002 -0.00058 -0.00060 3.14129 D1 0.00670 -0.00000 0.00005 -0.00010 -0.00005 0.00666 D2 3.12306 0.00000 -0.00026 0.00028 0.00002 3.12308 D3 -0.00446 0.00000 -0.00002 0.00006 0.00004 -0.00442 D4 3.13331 0.00000 0.00008 0.00008 0.00015 3.13347 D5 -2.81226 0.00000 0.00097 -0.00022 0.00075 -2.81151 D6 -0.73236 0.00000 0.00076 -0.00003 0.00074 -0.73162 D7 1.38911 0.00001 0.00089 -0.00012 0.00078 1.38989 D8 3.10583 0.00000 0.00038 -0.00025 0.00013 3.10596 D9 -0.00008 0.00001 0.00009 -0.00011 -0.00002 -0.00010 D10 -0.98340 -0.00001 -0.00043 -0.00001 -0.00044 -0.98384 D11 1.10281 -0.00000 -0.00038 -0.00003 -0.00041 1.10240 D12 -3.12089 -0.00001 -0.00044 0.00001 -0.00043 -3.12133 D13 2.11410 -0.00001 -0.00007 -0.00018 -0.00025 2.11384 D14 -2.08287 -0.00001 -0.00002 -0.00020 -0.00023 -2.08310 D15 -0.02339 -0.00001 -0.00008 -0.00017 -0.00025 -0.02364 D16 -0.00508 -0.00000 -0.00011 0.00020 0.00009 -0.00500 D17 -3.13955 -0.00000 -0.00012 0.00006 -0.00006 -3.13961 D18 -3.10625 0.00000 -0.00044 0.00036 -0.00008 -3.10633 D19 0.04246 0.00000 -0.00045 0.00023 -0.00022 0.04224 D20 -0.00692 -0.00000 -0.00007 0.00011 0.00004 -0.00687 D21 -3.12188 -0.00000 0.00026 -0.00029 -0.00003 -3.12191 D22 0.00341 0.00000 0.00005 -0.00006 -0.00001 0.00340 D23 -3.13480 -0.00000 0.00001 -0.00010 -0.00009 -3.13489 D24 0.00527 -0.00001 -0.00005 -0.00001 -0.00006 0.00521 D25 -3.14116 -0.00000 -0.00002 0.00005 0.00003 -3.14113 D26 0.00770 0.00000 0.00008 -0.00019 -0.00011 0.00758 D27 -3.14137 -0.00000 0.00008 -0.00005 0.00004 -3.14133 D28 -0.00821 0.00000 -0.00002 0.00012 0.00011 -0.00810 D29 3.13833 -0.00000 -0.00005 0.00006 0.00002 3.13835 D30 -0.92513 0.00000 0.00021 0.00006 0.00027 -0.92486 D31 1.24293 0.00001 0.00011 0.00016 0.00026 1.24320 D32 -2.99172 0.00000 0.00018 0.00009 0.00028 -2.99145 D33 -2.99550 -0.00000 0.00012 0.00009 0.00020 -2.99530 D34 -0.82744 0.00000 0.00001 0.00018 0.00020 -0.82725 D35 1.22109 -0.00000 0.00009 0.00012 0.00021 1.22130 D36 1.17145 -0.00000 0.00023 0.00002 0.00025 1.17170 D37 -2.94368 0.00001 0.00012 0.00012 0.00024 -2.94344 D38 -0.89515 0.00000 0.00020 0.00005 0.00025 -0.89489 D39 1.16734 -0.00000 -0.00003 -0.00029 -0.00033 1.16702 D40 -0.91722 -0.00000 -0.00002 -0.00029 -0.00031 -0.91753 D41 -3.01822 0.00000 -0.00000 -0.00029 -0.00029 -3.01851 D42 -3.06467 0.00000 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D60 -3.11751 0.00000 -0.00027 0.00003 -0.00024 -3.11775 D61 1.06301 0.00000 -0.00039 0.00014 -0.00025 1.06276 D62 -1.02570 -0.00000 -0.00029 0.00002 -0.00027 -1.02597 D63 1.92074 0.00000 0.00029 -0.00004 0.00024 1.92098 D64 -1.24928 0.00000 -0.00006 0.00038 0.00032 -1.24896 D65 -2.18259 0.00000 0.00037 -0.00011 0.00026 -2.18233 D66 0.93058 0.00000 0.00003 0.00031 0.00034 0.93092 D67 -0.11726 0.00000 0.00038 -0.00012 0.00025 -0.11700 D68 2.99591 0.00000 0.00003 0.00030 0.00033 2.99624 D69 -0.00134 -0.00000 0.00016 -0.00011 0.00005 -0.00129 D70 3.14119 -0.00000 0.00018 -0.00015 0.00003 3.14122 D71 3.13593 -0.00000 0.00006 -0.00000 0.00005 3.13598 D72 -0.00473 -0.00000 0.00008 -0.00005 0.00003 -0.00470 D73 3.14127 0.00000 -0.00009 0.00006 -0.00003 3.14124 D74 0.00805 -0.00000 -0.00009 0.00004 -0.00005 0.00800 D75 0.00389 0.00000 0.00001 -0.00004 -0.00003 0.00386 D76 -3.12933 -0.00000 0.00000 -0.00006 -0.00005 -3.12938 D77 -3.13854 0.00000 -0.00005 0.00003 -0.00003 -3.13857 D78 0.00305 0.00000 -0.00000 -0.00001 -0.00001 0.00304 D79 0.00213 0.00000 -0.00007 0.00007 -0.00000 0.00213 D80 -3.13947 0.00000 -0.00002 0.00004 0.00001 -3.13945 D81 -0.00059 0.00000 -0.00009 0.00010 0.00001 -0.00059 D82 -3.14081 -0.00000 0.00004 -0.00004 -0.00000 -3.14081 D83 3.13246 0.00000 -0.00009 0.00012 0.00003 3.13249 D84 -0.00776 0.00000 0.00004 -0.00002 0.00002 -0.00774 D85 0.00168 -0.00000 -0.00001 -0.00002 -0.00003 0.00165 D86 -3.13568 -0.00000 -0.00012 -0.00003 -0.00015 -3.13584 D87 3.13961 0.00000 0.00003 0.00003 0.00006 3.13967 D88 0.00224 -0.00000 -0.00008 0.00001 -0.00007 0.00218 D89 -3.05121 -0.00001 -0.00120 -0.00024 -0.00144 -3.05265 D90 0.09068 -0.00001 -0.00132 -0.00011 -0.00143 0.08926 D91 0.09420 -0.00001 -0.00125 -0.00029 -0.00153 0.09267 D92 -3.04710 -0.00001 -0.00136 -0.00015 -0.00152 -3.04862 D93 -3.14153 0.00000 -0.00005 0.00006 0.00000 -3.14152 D94 0.00152 0.00000 -0.00002 -0.00000 -0.00002 0.00150 D95 0.00007 0.00000 -0.00010 0.00009 -0.00001 0.00005 D96 -3.14007 0.00000 -0.00007 0.00003 -0.00004 -3.14011 D97 3.14081 -0.00000 0.00013 -0.00014 -0.00001 3.14080 D98 -0.00225 -0.00000 0.00010 -0.00008 0.00002 -0.00223 D99 -0.00214 0.00000 0.00001 -0.00000 0.00000 -0.00214 D100 3.13798 0.00000 -0.00003 0.00006 0.00003 3.13802 D101 -3.13705 -0.00000 -0.00016 0.00009 -0.00008 -3.13713 D102 0.01129 -0.00000 -0.00030 0.00011 -0.00019 0.01110 D103 0.00425 -0.00000 -0.00005 -0.00005 -0.00010 0.00415 D104 -3.13060 -0.00000 -0.00018 -0.00002 -0.00021 -3.13080 D105 3.13796 -0.00000 0.00015 -0.00009 0.00006 3.13802 D106 -0.00176 -0.00000 0.00014 -0.00009 0.00005 -0.00171 D107 -0.00335 0.00000 0.00004 0.00004 0.00008 -0.00327 D108 3.14012 0.00000 0.00003 0.00004 0.00007 3.14018 D109 -0.00224 -0.00000 0.00002 0.00002 0.00004 -0.00220 D110 -3.14056 0.00000 -0.00002 0.00001 -0.00000 -3.14056 D111 3.13271 0.00000 0.00015 -0.00001 0.00015 3.13286 D112 -0.00560 0.00000 0.00012 -0.00001 0.00011 -0.00550 D113 0.00046 0.00000 0.00001 -0.00001 -0.00000 0.00045 D114 -3.13990 -0.00000 -0.00002 -0.00001 -0.00003 -3.13993 D115 3.14015 0.00000 0.00001 -0.00001 0.00001 3.14016 D116 -0.00021 -0.00000 -0.00001 -0.00000 -0.00002 -0.00022 D117 -0.00073 0.00000 0.00003 0.00001 0.00004 -0.00069 D118 -3.14103 0.00000 0.00003 -0.00000 0.00003 -3.14100 D119 3.13760 0.00000 0.00006 0.00002 0.00008 3.13768 D120 -0.00270 0.00000 0.00006 0.00000 0.00007 -0.00263 D121 0.00161 -0.00000 -0.00004 -0.00002 -0.00006 0.00156 D122 -3.14127 -0.00000 -0.00004 -0.00000 -0.00004 -3.14131 D123 -3.14121 -0.00000 -0.00001 -0.00002 -0.00003 -3.14124 D124 -0.00091 -0.00000 -0.00001 -0.00000 -0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005312 0.000006 NO RMS Displacement 0.000921 0.000004 NO Predicted change in Energy=-8.050793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751561 -1.690543 2.572956 2 9 0 -3.567090 -1.122475 1.733794 3 9 0 -6.996366 -1.101738 -1.444102 4 8 0 -0.861965 0.285417 -1.251082 5 7 0 -2.133726 2.035419 0.727948 6 7 0 1.550052 -1.021587 0.234346 7 7 0 -1.830953 2.735137 -0.385575 8 7 0 -3.511009 3.735435 0.733149 9 7 0 8.650394 0.929568 -1.678778 10 6 0 -1.553888 -0.209808 -0.133768 11 6 0 -0.884812 -1.560940 0.266660 12 6 0 -1.433347 0.803735 1.027132 13 6 0 -3.028681 -0.454561 -0.474979 14 6 0 -0.802858 -2.514273 -0.926673 15 6 0 0.479159 -1.379394 0.875475 16 6 0 -3.962905 -0.894970 0.462955 17 6 0 -3.504358 -0.245936 -1.771071 18 6 0 2.651016 -0.965209 1.058553 19 6 0 -5.297248 -1.119710 0.169402 20 6 0 -4.835021 -0.457981 -2.116989 21 6 0 -3.136778 2.642254 1.378742 22 6 0 2.403387 -1.296159 2.367762 23 6 0 -5.710443 -0.891821 -1.134369 24 6 0 3.946730 -0.567017 0.491007 25 6 0 -2.686772 3.742666 -0.339283 26 6 0 5.124771 -0.591389 1.252300 27 6 0 4.015673 -0.150053 -0.846152 28 6 0 6.334951 -0.207277 0.700434 29 6 0 5.220878 0.235657 -1.409839 30 6 0 6.389691 0.209929 -0.637354 31 6 0 7.635999 0.606476 -1.211415 32 1 0 -1.526890 -2.006484 1.032679 33 1 0 -0.376114 1.034900 1.180792 34 1 0 -1.850679 0.403916 1.951218 35 1 0 -0.147541 -2.102746 -1.695770 36 1 0 -1.793877 -2.677517 -1.357765 37 1 0 -0.403237 -3.480082 -0.606961 38 1 0 -1.063610 1.238850 -1.314126 39 1 0 -2.796797 0.085360 -2.522740 40 1 0 -5.985794 -1.460224 0.933471 41 1 0 -5.191800 -0.292990 -3.127346 42 1 0 -3.549763 2.263305 2.303316 43 1 0 3.086151 -1.325595 3.204959 44 1 0 -2.707310 4.505145 -1.105945 45 1 0 5.103480 -0.918923 2.286339 46 1 0 3.105823 -0.132264 -1.435397 47 1 0 7.240141 -0.230785 1.297649 48 1 0 5.263375 0.558094 -2.444787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435949 0.000000 3 F 8.747217 4.675402 0.000000 4 O 4.596862 4.267241 6.292243 0.000000 5 N 5.060803 3.610894 6.181005 2.931969 0.000000 6 N 2.560114 5.333260 8.710044 3.119708 4.812395 7 N 5.916834 4.731497 6.521010 2.772935 1.349522 8 N 7.141122 4.960214 6.347154 4.780924 2.187919 9 N 9.345254 12.850037 15.779809 9.543733 11.104615 10 C 3.851497 2.893740 5.668604 1.404420 2.473825 11 C 2.830815 3.088584 6.363070 2.390208 3.834889 12 C 3.658527 2.960155 6.378479 2.405284 1.448132 13 C 5.010767 2.369530 4.135282 2.417553 2.906541 14 C 3.916905 4.081197 6.373580 2.819042 5.020824 15 C 1.747128 4.144255 7.832050 3.015369 4.302311 16 C 5.226015 1.350356 3.589081 3.734576 3.464577 17 C 6.250624 3.613355 3.610183 2.744989 3.650795 18 C 2.535242 6.256639 9.967642 4.386287 5.657457 19 C 6.533837 2.332548 2.343228 4.864555 4.502742 20 C 7.397614 4.108252 2.353425 4.133717 4.648409 21 C 5.942933 3.805839 6.073083 4.200646 1.340856 22 C 1.710605 6.006553 10.145120 5.124445 5.862917 23 C 7.492644 3.587969 1.339252 4.990716 4.982957 24 C 3.975667 7.636135 11.125732 5.185081 6.618214 25 C 7.058543 5.361175 6.577345 4.014208 2.087949 26 C 4.698641 8.721372 12.427911 6.548031 7.736978 27 C 4.971703 8.068459 11.069248 4.913752 6.713359 28 C 6.072945 9.997792 13.532298 7.473069 8.760647 29 C 6.288696 9.431614 12.290275 6.085118 7.867622 30 C 6.760650 10.321586 13.474339 7.277972 8.822987 31 C 8.184940 11.712077 14.733575 8.504120 10.062333 32 H 2.768322 2.331406 6.071917 3.303104 4.098547 33 H 3.261566 3.891325 7.435255 2.590711 2.072511 34 H 3.397789 2.307208 6.346123 3.353553 2.058714 35 H 4.381816 4.941271 6.926164 2.532088 5.190736 36 H 4.785806 3.888467 5.436581 3.107863 5.165022 37 H 3.827255 4.587746 7.058801 3.847636 5.932733 38 H 5.194766 4.597074 6.379094 0.976561 2.439208 39 H 6.458389 4.491136 4.495446 2.323943 3.848294 40 H 6.937788 2.569965 2.608183 5.837221 5.205784 41 H 8.352852 5.192149 2.596891 4.754197 5.443950 42 H 5.848677 3.433389 6.102928 4.875453 2.130465 43 H 2.446001 6.816978 11.104999 6.167599 6.684243 44 H 7.992787 6.361874 7.067354 4.607871 3.129170 45 H 4.429079 8.690542 12.663170 7.039198 7.970813 46 H 4.902822 7.453325 10.148604 3.993967 6.068919 47 H 6.771925 10.852722 14.524251 8.509207 9.660725 48 H 7.112705 9.912717 12.411996 6.246525 8.183265 6 7 8 9 10 6 N 0.000000 7 N 5.092001 0.000000 8 N 6.963648 2.252715 0.000000 9 N 7.608016 10.714061 12.711806 0.000000 10 C 3.229387 2.968648 4.488519 10.383286 0.000000 11 C 2.494094 4.447120 5.930102 10.045273 1.559989 12 C 3.586220 2.425726 3.605270 10.441246 1.545797 13 C 4.667918 3.408331 4.387286 11.822257 1.533409 14 C 3.018652 5.376437 7.010559 10.089087 2.550158 15 C 1.298416 4.884284 6.488695 8.867051 2.553387 16 C 5.519147 4.294519 4.660242 12.923284 2.574662 17 C 5.492758 3.688723 4.703453 12.211811 2.546841 18 C 1.376451 5.988832 7.757093 6.861173 4.435480 19 C 6.848311 5.213736 5.203930 14.218018 3.864269 20 C 6.827561 4.713621 5.240327 13.563693 3.841951 21 C 6.058031 2.196957 1.323587 12.297120 3.595481 22 C 2.314095 6.462341 7.935299 7.768748 4.806021 23 C 7.389520 5.363391 5.453130 14.486114 4.329352 24 C 2.452871 6.712246 8.613222 5.391863 5.547499 25 C 6.401392 1.322756 1.352601 11.757513 4.116759 26 C 3.741646 7.882290 9.673035 4.830585 6.831638 27 C 2.829547 6.536015 8.616388 4.831096 5.615254 28 C 4.876023 8.747526 10.606082 3.509180 7.932823 29 C 4.214140 7.551480 9.648145 3.509333 6.908275 30 C 5.069379 8.603433 10.598648 2.590989 7.970585 31 C 6.463712 9.738398 11.739996 1.162675 9.288793 32 H 3.327901 4.958515 6.082440 10.933870 2.142282 33 H 2.972375 2.731458 4.161831 9.469218 2.159749 34 H 4.067515 3.300845 3.916555 11.123206 2.193606 35 H 2.788561 5.287305 7.162186 9.305852 2.828582 36 H 4.056943 5.499395 6.960345 11.054272 2.765023 37 H 3.250744 6.380935 7.969807 10.127292 3.498943 38 H 3.786630 1.920911 4.051424 9.725765 1.931897 39 H 5.265163 3.538594 4.943072 11.509263 2.709083 40 H 7.580907 6.050094 5.758433 15.058318 4.726978 41 H 7.568645 5.289815 5.827236 13.971375 4.711988 42 H 6.409311 3.225999 2.152694 12.902704 4.004895 43 H 3.358059 7.318428 8.674467 7.739344 5.824263 44 H 7.103962 2.102347 2.149570 11.921004 4.950383 45 H 4.104640 8.281162 9.913872 5.632022 7.119011 46 H 2.449359 5.804815 7.965184 5.650575 4.838714 47 H 5.842354 9.690959 11.473308 3.492041 8.909789 48 H 4.843750 7.701257 9.858224 3.492373 7.239168 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.523941 2.526804 0.000000 14 C 1.529576 3.901801 3.066061 0.000000 15 C 1.504670 2.906326 3.870916 2.485811 0.000000 16 C 3.155425 3.098799 1.395154 3.813018 4.487402 17 C 3.569819 3.636047 1.396298 3.627185 4.915012 18 C 3.672066 4.451086 5.905205 4.274338 2.218564 19 C 4.435509 4.400577 2.450316 4.831742 5.825192 20 C 4.743676 4.800918 2.441122 4.680121 6.168011 21 C 4.896419 2.530901 3.610849 6.111619 5.431568 22 C 3.911137 4.574644 6.188443 4.755745 2.436493 23 C 5.069253 5.083360 2.796040 5.172996 6.525977 24 C 4.937815 5.577779 7.042879 5.325431 3.582153 25 C 5.634045 3.474979 4.213315 6.560750 6.142821 26 C 6.166571 6.708649 8.335526 6.601680 4.727013 27 C 5.219550 5.840439 7.060696 5.367892 4.120947 28 C 7.358365 7.840621 9.440358 7.675808 5.974512 29 C 6.581631 7.109167 8.331002 6.639350 5.505902 30 C 7.541327 8.020165 9.443180 7.696606 6.304680 31 C 8.915527 9.343610 10.742604 9.001914 7.714865 32 H 1.094330 2.811781 2.633795 2.149682 2.107650 33 H 2.798714 1.093064 3.463551 4.149717 2.579443 34 H 2.762480 1.089933 2.830389 4.230368 3.124990 35 H 2.165237 4.185107 3.536638 1.091011 2.743592 36 H 2.170691 4.235189 2.691762 1.092982 3.440811 37 H 2.162922 4.699199 4.008011 1.093023 2.718296 38 H 3.220198 2.409880 2.726411 3.782069 3.745623 39 H 3.761215 3.869967 2.130401 3.644354 4.942191 40 H 5.145367 5.085180 3.426310 5.606601 6.465718 41 H 5.628243 5.708630 3.426403 5.388866 7.025854 42 H 5.086727 2.870228 3.921383 6.387768 5.616067 43 H 4.945456 5.450031 7.189702 5.797217 3.496540 44 H 6.480967 4.457963 5.009998 7.275391 6.979069 45 H 6.352238 6.876282 8.600730 6.910384 4.856636 46 H 4.567633 5.248257 6.217589 4.605491 3.714138 47 H 8.297416 8.739153 10.423099 8.651691 6.870837 48 H 7.045740 7.547228 8.582762 6.967301 6.137322 16 17 18 19 20 16 C 0.000000 17 C 2.371156 0.000000 18 C 6.641056 6.812691 0.000000 19 C 1.384613 2.782691 7.999336 0.000000 20 C 2.758198 1.391146 8.147521 2.424690 0.000000 21 C 3.746078 4.289297 6.827508 4.503610 4.971481 22 C 6.657245 7.289332 1.372908 8.010225 8.556290 23 C 2.367560 2.385240 8.644553 1.386535 1.385685 24 C 7.916481 7.793511 1.469537 9.266070 9.161479 25 C 4.876450 4.315947 7.253275 5.542206 5.041889 26 C 9.126942 9.149971 2.509331 10.491438 10.515102 27 C 8.119505 7.577304 2.480860 9.418179 8.946767 28 C 10.323524 10.145040 3.778106 11.680008 11.522544 29 C 9.440739 8.745980 3.760217 10.722034 10.104569 30 C 10.469371 9.969219 4.270215 11.789968 11.341499 31 C 11.814924 11.186929 5.698509 13.120795 12.549083 32 H 2.737558 3.856284 4.305789 3.968277 4.823071 33 H 4.135790 4.487755 3.630275 5.466518 5.743336 34 H 2.891977 4.124608 4.789218 4.168351 5.118542 35 H 4.547067 3.836878 4.088057 5.564594 4.985494 36 H 3.346218 3.001525 5.341130 4.127058 3.840744 37 H 4.527556 4.629450 4.292667 5.488665 5.572611 38 H 4.014613 2.893206 4.928075 5.068270 4.212763 39 H 3.351899 1.084162 6.603637 3.866792 2.148072 40 H 2.152435 3.866079 8.651888 1.083442 3.410876 41 H 3.842242 2.165446 8.915346 3.400461 1.084128 42 H 3.678630 4.785288 7.100873 4.364870 5.347559 43 H 7.575831 8.328346 2.219522 8.918429 9.582320 44 H 5.761875 4.863173 7.957479 6.322443 5.493814 45 H 9.247953 9.539935 2.743024 10.615879 10.880054 46 H 7.358829 6.619675 2.668413 8.611738 7.976695 47 H 11.253715 11.174146 4.653666 12.619400 12.550734 48 H 9.782157 8.830260 4.627987 11.007987 10.154677 21 22 23 24 25 21 C 0.000000 22 C 6.868965 0.000000 23 C 5.042733 8.846618 0.000000 24 C 7.827106 2.536881 9.798385 0.000000 25 C 2.089263 7.656864 5.590457 7.953999 0.000000 26 C 8.872746 3.024382 11.099023 1.402833 9.073994 27 C 7.994041 3.773893 9.758618 1.402357 7.767428 28 C 9.914312 4.407136 12.203550 2.424226 9.903259 29 C 9.133363 4.955300 10.992765 2.425068 8.716429 30 C 10.036656 5.214369 12.160351 2.800875 9.744294 31 C 11.265258 6.618970 13.430501 4.229188 10.823858 32 H 4.931760 4.211185 4.841559 5.685595 6.023315 33 H 3.200630 3.816853 6.125952 4.661430 3.870627 34 H 2.644226 4.600092 5.108577 6.056805 4.134331 35 H 6.395559 4.865194 5.720786 4.889122 6.515872 36 H 6.131216 5.779683 4.310232 6.389581 6.561502 37 H 6.992729 4.636339 5.928212 5.349178 7.579859 38 H 3.676834 5.657087 5.115187 5.623448 3.139119 39 H 4.677056 7.271005 3.372209 7.415081 4.260924 40 H 5.014526 8.512488 2.162143 9.982416 6.290747 41 H 5.757048 9.428119 2.144656 9.832614 5.507719 42 H 1.081201 6.936421 5.142085 8.215388 3.149062 43 H 7.602877 1.080708 9.818248 2.946451 8.460233 44 H 3.135040 8.475906 6.176314 8.517824 1.081465 45 H 9.022614 2.727533 11.342086 2.164515 9.450520 46 H 7.388328 4.038822 8.854044 2.146431 7.054835 47 H 10.767608 5.066986 13.193533 3.407385 10.817183 48 H 9.461800 5.897323 11.146485 3.408565 8.819267 26 27 28 29 30 26 C 0.000000 27 C 2.414203 0.000000 28 C 1.384426 2.788235 0.000000 29 C 2.789306 1.385293 2.427056 0.000000 30 C 2.411001 2.410217 1.402403 1.401256 0.000000 31 C 3.716321 3.716519 2.451548 2.451466 1.428314 32 H 6.804066 6.139735 8.071931 7.518342 8.388906 33 H 5.736694 4.980001 6.841940 6.219042 7.054244 34 H 7.080679 6.522748 8.303165 7.831471 8.639562 35 H 6.226764 4.676239 7.166401 5.862577 7.014564 36 H 7.683232 6.356154 8.741631 7.595794 8.707877 37 H 6.508477 5.538328 7.604191 6.788373 7.730522 38 H 6.944952 5.286508 7.803104 6.364774 7.554362 39 H 8.801144 7.019695 9.688307 8.095940 9.378793 40 H 11.149043 10.242702 12.386482 11.573963 12.586084 41 H 11.211689 9.486930 12.145996 10.566606 11.856809 42 H 9.192467 8.542791 10.314096 9.737712 10.566771 43 H 2.916832 4.319422 4.251821 5.318922 5.294769 44 H 9.637295 8.181495 10.355308 9.009831 10.070943 45 H 1.084882 3.403966 2.130271 3.874090 3.387717 46 H 3.392736 1.084137 3.872295 2.146970 3.396728 47 H 2.146365 3.872931 1.084706 3.409616 2.159104 48 H 3.874142 2.147991 3.409763 1.084845 2.157921 31 32 33 34 35 31 C 0.000000 32 H 9.788874 0.000000 33 H 8.372584 3.255186 0.000000 34 H 10.002017 2.599727 1.779337 0.000000 35 H 8.255785 3.058808 4.262825 4.741788 0.000000 36 H 9.986421 2.497157 4.715545 4.521927 1.776241 37 H 9.038509 2.474370 4.856116 4.870812 1.774244 38 H 8.723167 4.031664 2.595931 3.461078 3.485842 39 H 10.527790 4.316188 4.525204 4.583984 3.534153 40 H 13.943638 4.493336 6.144535 4.648656 6.435133 41 H 13.001241 5.802882 6.596527 6.118870 5.546997 42 H 11.841440 4.892610 3.583446 2.543263 6.828631 43 H 6.628603 5.144176 4.653651 5.379160 5.922657 44 H 11.054175 6.954740 4.765106 5.186534 7.110874 45 H 4.579823 6.834929 5.921623 7.086786 6.695659 46 H 4.595477 5.573699 4.508947 6.026903 3.812475 47 H 2.674530 8.948974 7.721590 9.136356 8.187957 48 H 2.674490 8.048448 6.721309 8.364113 6.076109 36 37 38 39 40 36 H 0.000000 37 H 1.772484 0.000000 38 H 3.984109 4.817104 0.000000 39 H 3.161724 4.702309 2.407327 0.000000 40 H 4.929881 6.133327 6.046866 4.950144 0.000000 41 H 4.512567 6.280146 4.761959 2.498947 4.299197 42 H 6.395184 7.166369 4.507367 5.348011 4.655683 43 H 6.816217 5.598962 6.649738 8.331050 9.352965 44 H 7.244888 8.325959 3.662482 4.642178 7.105864 45 H 7.996605 6.727158 7.460049 9.303236 11.184599 46 H 5.521902 4.920131 4.390766 6.005880 9.488546 47 H 9.728885 8.520956 8.827993 10.744088 13.287945 48 H 7.839362 7.196871 6.463169 8.074399 11.917635 41 42 43 44 45 41 H 0.000000 42 H 6.222782 0.000000 43 H 10.473243 7.597929 0.000000 44 H 5.768956 4.166369 9.281466 0.000000 45 H 11.648715 9.219842 2.253633 10.096363 0.000000 46 H 8.469892 8.000847 4.791380 7.443562 4.296601 47 H 13.196120 11.119977 4.700221 11.276439 2.452827 48 H 10.511941 10.154981 6.340995 8.994638 4.958902 46 47 48 46 H 0.000000 47 H 4.956998 0.000000 48 H 2.480019 4.305318 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757746 0.0624360 0.0596342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6833011430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000002 -0.000068 0.000022 Rot= 1.000000 -0.000030 -0.000003 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1445 722. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094186 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017556 -0.000002710 -0.000042537 2 9 0.000005323 -0.000000795 -0.000008958 3 9 -0.000023925 -0.000001993 -0.000003340 4 8 0.000003681 -0.000006010 -0.000019037 5 7 -0.000004071 0.000029458 0.000064207 6 7 0.000014698 0.000001306 0.000015676 7 7 -0.000004813 0.000004883 0.000000692 8 7 0.000031595 -0.000003435 -0.000008796 9 7 -0.000024892 -0.000010910 0.000019857 10 6 0.000008834 -0.000040773 0.000030819 11 6 -0.000003589 0.000033241 -0.000011612 12 6 -0.000004438 -0.000009069 -0.000025804 13 6 -0.000007593 0.000004731 -0.000040106 14 6 -0.000003722 -0.000001314 -0.000003206 15 6 0.000004582 -0.000002549 0.000032204 16 6 0.000011167 -0.000005618 0.000033908 17 6 0.000016260 0.000004918 0.000017141 18 6 -0.000016262 0.000008169 -0.000015278 19 6 -0.000022856 0.000001560 -0.000020191 20 6 -0.000027273 -0.000006751 0.000004072 21 6 -0.000001464 -0.000041037 -0.000031749 22 6 0.000011801 -0.000008900 0.000009773 23 6 0.000044216 0.000010194 0.000008624 24 6 0.000005603 -0.000004360 -0.000007420 25 6 -0.000019617 0.000012635 0.000007333 26 6 0.000004349 0.000011950 -0.000020405 27 6 -0.000004824 -0.000008847 0.000010626 28 6 -0.000030359 -0.000005771 -0.000010794 29 6 0.000011587 -0.000001530 0.000016630 30 6 0.000002479 -0.000003752 0.000010484 31 6 0.000032781 0.000024483 -0.000041113 32 1 0.000002607 -0.000011292 0.000007164 33 1 0.000002698 -0.000002236 0.000000176 34 1 -0.000001491 -0.000004460 0.000011678 35 1 -0.000003044 0.000004051 0.000000991 36 1 -0.000006180 0.000001423 -0.000005765 37 1 0.000001186 -0.000002464 -0.000007097 38 1 0.000003553 0.000018161 -0.000003613 39 1 0.000002518 0.000003305 0.000003910 40 1 0.000005586 -0.000001666 0.000002633 41 1 0.000002141 0.000004720 0.000003787 42 1 -0.000003443 0.000007726 0.000012297 43 1 0.000002336 -0.000005989 -0.000005222 44 1 -0.000002318 0.000004958 0.000007813 45 1 0.000001084 -0.000003642 0.000008103 46 1 -0.000002187 0.000003179 -0.000003973 47 1 0.000003899 -0.000001075 -0.000000962 48 1 -0.000000647 0.000003897 -0.000003623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064207 RMS 0.000015766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035472 RMS 0.000008056 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= -9.25D-08 DEPred=-8.05D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.88D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00317 0.00374 0.00461 0.00719 Eigenvalues --- 0.00816 0.01005 0.01292 0.01510 0.01686 Eigenvalues --- 0.01729 0.01800 0.01964 0.02000 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02215 Eigenvalues --- 0.02238 0.02245 0.02270 0.02275 0.02283 Eigenvalues --- 0.02407 0.02510 0.02557 0.02747 0.02886 Eigenvalues --- 0.03526 0.03899 0.04886 0.04946 0.05389 Eigenvalues --- 0.05622 0.05695 0.05829 0.05899 0.06189 Eigenvalues --- 0.06800 0.08035 0.08675 0.09375 0.12764 Eigenvalues --- 0.14680 0.15881 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16048 0.16083 0.16207 0.16343 0.17109 Eigenvalues --- 0.17788 0.18918 0.20695 0.21990 0.22331 Eigenvalues --- 0.22667 0.23390 0.23543 0.23852 0.24188 Eigenvalues --- 0.24347 0.24777 0.24840 0.24983 0.24996 Eigenvalues --- 0.25040 0.25193 0.25498 0.25964 0.26233 Eigenvalues --- 0.27599 0.27977 0.29248 0.29976 0.30876 Eigenvalues --- 0.31871 0.33428 0.33724 0.34375 0.34455 Eigenvalues --- 0.34486 0.34500 0.34722 0.34786 0.35200 Eigenvalues --- 0.35397 0.35405 0.35471 0.35479 0.35535 Eigenvalues --- 0.35615 0.35659 0.35856 0.35919 0.36011 Eigenvalues --- 0.36446 0.41221 0.41682 0.42376 0.42830 Eigenvalues --- 0.43098 0.43364 0.45349 0.46316 0.46483 Eigenvalues --- 0.46771 0.47110 0.47551 0.47637 0.47814 Eigenvalues --- 0.48113 0.48801 0.49333 0.50242 0.52499 Eigenvalues --- 0.53353 0.54776 0.56930 0.60657 0.60996 Eigenvalues --- 0.64075 0.66296 1.27941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.02392367D-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: 2.50806 -1.14173 -0.26391 -0.10242 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196426 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000265 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 3.30159 -0.00004 0.00024 -0.00014 0.00010 3.30170 R2 3.23258 0.00001 -0.00009 0.00004 -0.00005 3.23252 R3 2.55180 -0.00001 0.00006 -0.00003 0.00004 2.55184 R4 2.53082 0.00002 -0.00003 0.00004 0.00001 2.53083 R5 2.65397 0.00003 -0.00014 0.00008 -0.00006 2.65391 R6 1.84543 0.00002 -0.00005 0.00004 -0.00001 1.84542 R7 2.55023 0.00002 -0.00004 0.00002 -0.00002 2.55020 R8 2.73657 0.00002 -0.00002 0.00003 0.00001 2.73659 R9 2.53385 -0.00002 0.00002 -0.00003 -0.00001 2.53385 R10 2.45365 -0.00000 -0.00006 0.00001 -0.00005 2.45360 R11 2.60112 -0.00002 0.00010 -0.00005 0.00005 2.60117 R12 2.49965 0.00000 -0.00004 0.00002 -0.00002 2.49962 R13 2.50122 0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55605 -0.00003 0.00008 -0.00006 0.00003 2.55607 R15 2.19714 -0.00003 0.00002 -0.00002 -0.00000 2.19713 R16 2.94795 -0.00002 0.00005 -0.00007 -0.00002 2.94793 R17 2.92113 0.00000 -0.00004 0.00002 -0.00002 2.92111 R18 2.89772 -0.00001 -0.00003 0.00000 -0.00002 2.89770 R19 2.89048 0.00000 -0.00002 0.00001 -0.00001 2.89047 R20 2.84341 -0.00000 -0.00003 0.00000 -0.00003 2.84338 R21 2.06798 0.00001 -0.00000 0.00001 0.00001 2.06799 R22 2.06559 0.00000 0.00001 -0.00000 0.00001 2.06560 R23 2.05968 0.00001 -0.00001 0.00002 0.00001 2.05968 R24 2.63646 0.00000 -0.00010 0.00004 -0.00006 2.63639 R25 2.63862 -0.00002 0.00009 -0.00005 0.00004 2.63866 R26 2.06171 -0.00000 0.00001 -0.00001 0.00001 2.06172 R27 2.06544 0.00001 0.00001 0.00001 0.00002 2.06545 R28 2.06551 0.00000 0.00001 -0.00000 0.00001 2.06552 R29 2.61654 0.00001 0.00005 -0.00000 0.00005 2.61659 R30 2.62889 0.00001 -0.00006 0.00003 -0.00003 2.62885 R31 2.04877 0.00000 -0.00001 0.00000 -0.00000 2.04876 R32 2.59442 0.00001 -0.00003 0.00002 -0.00001 2.59441 R33 2.77702 0.00000 -0.00004 0.00001 -0.00002 2.77700 R34 2.62017 -0.00001 -0.00005 0.00000 -0.00005 2.62012 R35 2.04741 -0.00000 -0.00001 0.00000 -0.00001 2.04740 R36 2.61857 -0.00001 0.00007 -0.00003 0.00004 2.61861 R37 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00001 2.04224 R40 2.65097 -0.00001 0.00001 -0.00000 0.00000 2.65097 R41 2.65007 -0.00001 -0.00001 -0.00001 -0.00002 2.65005 R42 2.04367 0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61619 -0.00001 0.00004 -0.00003 0.00001 2.61620 R44 2.05013 0.00001 -0.00001 0.00002 0.00001 2.05014 R45 2.61782 0.00001 0.00000 0.00000 0.00001 2.61783 R46 2.04872 0.00000 0.00001 0.00000 0.00001 2.04873 R47 2.65016 -0.00001 -0.00003 0.00000 -0.00003 2.65013 R48 2.04980 0.00000 -0.00002 0.00001 -0.00000 2.04979 R49 2.64799 -0.00001 0.00001 -0.00001 -0.00001 2.64798 R50 2.05006 0.00000 -0.00002 0.00001 -0.00001 2.05005 R51 2.69912 0.00002 0.00000 0.00002 0.00002 2.69914 A1 1.56375 0.00000 -0.00004 0.00002 -0.00003 1.56372 A2 1.86910 0.00001 0.00012 0.00005 0.00017 1.86927 A3 2.09781 -0.00001 -0.00004 -0.00003 -0.00007 2.09774 A4 1.91098 -0.00001 0.00003 -0.00003 -0.00000 1.91097 A5 2.27372 0.00002 0.00003 0.00004 0.00008 2.27380 A6 1.95553 0.00001 0.00006 -0.00002 0.00004 1.95557 A7 1.79353 0.00001 0.00001 0.00001 0.00002 1.79355 A8 1.79143 0.00002 -0.00002 0.00000 -0.00001 1.79142 A9 1.87372 -0.00000 0.00007 -0.00002 0.00005 1.87378 A10 1.90483 0.00000 0.00012 0.00003 0.00014 1.90497 A11 1.93168 0.00000 -0.00004 0.00001 -0.00003 1.93165 A12 1.91949 0.00001 -0.00013 0.00006 -0.00007 1.91943 A13 1.90856 -0.00000 -0.00004 -0.00001 -0.00005 1.90851 A14 1.92492 -0.00001 0.00002 -0.00007 -0.00005 1.92487 A15 1.94179 -0.00001 0.00006 -0.00008 -0.00001 1.94178 A16 1.96942 0.00000 0.00002 0.00003 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0.00001 -0.00003 0.00003 D96 -3.14011 0.00000 -0.00008 0.00005 -0.00003 -3.14014 D97 3.14080 -0.00000 0.00000 0.00001 0.00002 3.14082 D98 -0.00223 -0.00000 0.00005 -0.00003 0.00002 -0.00221 D99 -0.00214 0.00000 0.00000 0.00003 0.00003 -0.00211 D100 3.13802 0.00000 0.00005 -0.00002 0.00003 3.13805 D101 -3.13713 -0.00000 -0.00020 0.00001 -0.00019 -3.13732 D102 0.01110 -0.00000 -0.00045 0.00001 -0.00043 0.01067 D103 0.00415 -0.00000 -0.00021 0.00000 -0.00021 0.00395 D104 -3.13080 -0.00000 -0.00046 0.00001 -0.00045 -3.13125 D105 3.13802 0.00000 0.00015 -0.00001 0.00014 3.13817 D106 -0.00171 -0.00000 0.00013 -0.00001 0.00012 -0.00159 D107 -0.00327 0.00000 0.00016 -0.00000 0.00016 -0.00311 D108 3.14018 0.00000 0.00014 -0.00000 0.00014 3.14032 D109 -0.00220 0.00000 0.00009 0.00002 0.00011 -0.00209 D110 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D111 3.13286 0.00000 0.00034 0.00001 0.00035 3.13321 D112 -0.00550 0.00000 0.00024 -0.00002 0.00022 -0.00528 D113 0.00045 -0.00000 -0.00001 -0.00001 -0.00002 0.00043 D114 -3.13993 -0.00000 -0.00006 0.00001 -0.00006 -3.13999 D115 3.14016 -0.00000 0.00002 -0.00001 0.00000 3.14016 D116 -0.00022 -0.00000 -0.00004 0.00000 -0.00003 -0.00026 D117 -0.00069 -0.00000 0.00006 -0.00003 0.00003 -0.00065 D118 -3.14100 -0.00000 0.00002 -0.00005 -0.00003 -3.14103 D119 3.13768 0.00000 0.00017 -0.00001 0.00016 3.13784 D120 -0.00263 0.00000 0.00012 -0.00002 0.00010 -0.00253 D121 0.00156 -0.00000 -0.00011 0.00003 -0.00008 0.00148 D122 -3.14131 0.00000 -0.00006 0.00004 -0.00002 -3.14133 D123 -3.14124 -0.00000 -0.00005 0.00001 -0.00004 -3.14128 D124 -0.00093 0.00000 -0.00000 0.00002 0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.012359 0.000006 NO RMS Displacement 0.001964 0.000004 NO Predicted change in Energy=-9.601630D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751376 -1.692414 2.572150 2 9 0 -3.566583 -1.123868 1.733614 3 9 0 -6.996920 -1.101412 -1.443156 4 8 0 -0.862447 0.285290 -1.251561 5 7 0 -2.133008 2.035311 0.728017 6 7 0 1.549828 -1.021570 0.234057 7 7 0 -1.829331 2.735412 -0.385005 8 7 0 -3.509276 3.736149 0.733486 9 7 0 8.650188 0.930288 -1.678271 10 6 0 -1.554031 -0.210010 -0.134109 11 6 0 -0.884999 -1.561251 0.265985 12 6 0 -1.433180 0.803255 1.026987 13 6 0 -3.028923 -0.454639 -0.474925 14 6 0 -0.803105 -2.514289 -0.927582 15 6 0 0.478967 -1.379971 0.874853 16 6 0 -3.962815 -0.895629 0.463016 17 6 0 -3.505061 -0.245221 -1.770740 18 6 0 2.650778 -0.965563 1.058355 19 6 0 -5.297272 -1.120271 0.169788 20 6 0 -4.835817 -0.457116 -2.116328 21 6 0 -3.136096 2.642320 1.378587 22 6 0 2.403102 -1.297567 2.367282 23 6 0 -5.710910 -0.891618 -1.133678 24 6 0 3.946451 -0.566929 0.491058 25 6 0 -2.684606 3.743383 -0.338632 26 6 0 5.123857 -0.587766 1.253438 27 6 0 4.016039 -0.153098 -0.847031 28 6 0 6.334024 -0.203487 0.701644 29 6 0 5.221226 0.232792 -1.410644 30 6 0 6.389414 0.210448 -0.637117 31 6 0 7.635718 0.607184 -1.211086 32 1 0 -1.527097 -2.006977 1.031887 33 1 0 -0.375880 1.034001 1.180839 34 1 0 -1.850756 0.403359 1.950934 35 1 0 -0.148025 -2.102459 -1.696723 36 1 0 -1.794175 -2.677654 -1.358534 37 1 0 -0.403206 -3.480099 -0.608202 38 1 0 -1.063080 1.238974 -1.313928 39 1 0 -2.797776 0.086609 -2.522430 40 1 0 -5.985495 -1.461267 0.933930 41 1 0 -5.192947 -0.291504 -3.126456 42 1 0 -3.549755 2.263056 2.302733 43 1 0 3.085851 -1.327840 3.204457 44 1 0 -2.704338 4.506311 -1.104866 45 1 0 5.102131 -0.912419 2.288382 46 1 0 3.106676 -0.137907 -1.437106 47 1 0 7.238691 -0.224245 1.299748 48 1 0 5.264190 0.552733 -2.446342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435218 0.000000 3 F 8.746889 4.675423 0.000000 4 O 4.597446 4.267241 6.292170 0.000000 5 N 5.061268 3.612032 6.181477 2.931830 0.000000 6 N 2.560125 5.332617 8.710127 3.119938 4.811632 7 N 5.916964 4.732930 6.522643 2.772883 1.349510 8 N 7.141648 4.962187 6.348498 4.780642 2.187920 9 N 9.345367 12.849514 15.780211 9.544021 11.103541 10 C 3.851788 2.893768 5.668619 1.404389 2.473851 11 C 2.830782 3.088063 6.363033 2.390223 3.834874 12 C 3.658986 2.960495 6.378445 2.405370 1.448139 13 C 5.010730 2.369513 4.135310 2.417494 2.906816 14 C 3.916633 4.080692 6.373804 2.818888 5.020808 15 C 1.747183 4.143613 7.831962 3.015646 4.302107 16 C 5.225602 1.350375 3.589098 3.734518 3.465376 17 C 6.250786 3.613351 3.610188 2.744885 3.650636 18 C 2.535274 6.255926 9.967652 4.386695 5.656764 19 C 6.533364 2.332563 2.343234 4.864516 4.503542 20 C 7.397602 4.108232 2.353433 4.133601 4.648405 21 C 5.943648 3.807300 6.073197 4.200327 1.340853 22 C 1.710577 6.005734 10.144867 5.124966 5.862727 23 C 7.492369 3.587959 1.339257 4.990652 4.983393 24 C 3.975696 7.635430 11.125835 5.185412 6.617221 25 C 7.058790 5.363042 6.579367 4.013989 2.087944 26 C 4.698706 8.720190 12.427738 6.547754 7.734254 27 C 4.971751 8.068350 11.069775 4.914819 6.714215 28 C 6.073026 9.996703 13.532202 7.472824 8.758056 29 C 6.288769 9.431461 12.290819 6.085979 7.868144 30 C 6.760750 10.320980 13.474591 7.278230 8.821870 31 C 8.185058 11.711504 14.733880 8.504355 10.061196 32 H 2.768177 2.330623 6.071642 3.303086 4.098726 33 H 3.261869 3.891341 7.435287 2.591116 2.072479 34 H 3.398421 2.307317 6.345643 3.353606 2.058753 35 H 4.381819 4.940788 6.926308 2.531780 5.190439 36 H 4.785479 3.888067 5.436934 3.107829 5.165321 37 H 3.826686 4.587252 7.059204 3.847462 5.932744 38 H 5.194891 4.597615 6.380013 0.976554 2.438942 39 H 6.458804 4.491128 4.495446 2.323807 3.847696 40 H 6.937048 2.569916 2.608258 5.837161 5.206737 41 H 8.352943 5.192126 2.596877 4.754067 5.443736 42 H 5.849620 3.434447 6.101989 4.875058 2.130439 43 H 2.445914 6.816147 11.104676 6.168252 6.684312 44 H 7.992910 6.363910 7.070167 4.607722 3.129172 45 H 4.429219 8.689021 12.662825 7.038600 7.966875 46 H 4.902863 7.453722 10.149434 3.995930 6.071649 47 H 6.771984 10.851336 14.523964 8.508656 9.657184 48 H 7.112766 9.912899 12.412792 6.247777 8.184933 6 7 8 9 10 6 N 0.000000 7 N 5.090861 0.000000 8 N 6.962748 2.252712 0.000000 9 N 7.608013 10.712205 12.709917 0.000000 10 C 3.229260 2.968880 4.488638 10.383198 0.000000 11 C 2.494125 4.447118 5.930247 10.045282 1.559978 12 C 3.585675 2.425673 3.605300 10.440731 1.545786 13 C 4.667872 3.409330 4.387904 11.822339 1.533396 14 C 3.018925 5.376513 7.010741 10.089272 2.550136 15 C 1.298390 4.883836 6.488509 8.867051 2.553408 16 C 5.518833 4.295969 4.661783 12.923116 2.574660 17 C 5.493071 3.689513 4.703454 12.212307 2.546825 18 C 1.376479 5.987644 7.756152 6.861217 4.435454 19 C 6.848114 5.215430 5.205719 14.218009 3.864296 20 C 6.827838 4.714729 5.240671 13.564259 3.841923 21 C 6.057386 2.196943 1.323587 12.296013 3.595409 22 C 2.314066 6.461694 7.934973 7.768907 4.806105 23 C 7.389581 5.364934 5.454331 14.486444 4.329362 24 C 2.452865 6.710633 8.611800 5.391919 5.547389 25 C 6.400249 1.322744 1.352616 11.755241 4.116958 26 C 3.741792 7.878758 9.669414 4.830571 6.830972 27 C 2.829344 6.536459 8.617113 4.831152 5.615797 28 C 4.876107 8.744043 10.602466 3.509140 7.932209 29 C 4.213979 7.551516 9.648443 3.509403 6.908670 30 C 5.069359 8.601556 10.596847 2.590998 7.970453 31 C 6.463693 9.736473 11.738086 1.162673 9.288658 32 H 3.327917 4.958748 6.082892 10.933875 2.142280 33 H 2.971552 2.731151 4.161718 9.468642 2.159789 34 H 4.067194 3.300840 3.916677 11.122887 2.193553 35 H 2.789075 5.287002 7.161931 9.306259 2.828423 36 H 4.057255 5.500026 6.960962 11.054601 2.765168 37 H 3.250863 6.380927 7.970071 10.127216 3.498950 38 H 3.785975 1.920772 4.051131 9.724999 1.931984 39 H 5.265733 3.538733 4.942304 11.510008 2.709051 40 H 7.580518 6.051892 5.760640 15.058099 4.726967 41 H 7.569086 5.290717 5.827169 13.972201 4.711952 42 H 6.408895 3.225975 2.152715 12.902065 4.004643 43 H 3.358042 7.318009 8.674409 7.739640 5.824438 44 H 7.102684 2.102361 2.149561 11.918138 4.950683 45 H 4.105000 8.276402 9.908744 5.631928 7.118029 46 H 2.448963 5.807499 7.968099 5.650640 4.839958 47 H 5.842481 9.686433 11.468398 3.491973 8.908878 48 H 4.843496 7.702677 9.859977 3.492487 7.239913 11 12 13 14 15 11 C 0.000000 12 C 2.543720 0.000000 13 C 2.523875 2.526743 0.000000 14 C 1.529572 3.901722 3.066158 0.000000 15 C 1.504654 2.906187 3.870843 2.485791 0.000000 16 C 3.155127 3.098923 1.395120 3.812819 4.487050 17 C 3.570001 3.635831 1.396317 3.627692 4.915210 18 C 3.672113 4.450664 5.905167 4.274553 2.218597 19 C 4.435299 4.400676 2.450333 4.831671 5.824903 20 C 4.743784 4.800719 2.441122 4.680581 6.168123 21 C 4.896461 2.530950 3.610837 6.111618 5.431505 22 C 3.911085 4.574593 6.188341 4.755660 2.436480 23 C 5.069210 5.083310 2.796062 5.173209 6.525892 24 C 4.937838 5.577190 7.042838 5.325695 3.582147 25 C 5.634118 3.474959 4.214323 6.560897 6.142433 26 C 6.166773 6.706784 8.335033 6.602819 4.727147 27 C 5.219374 5.841279 7.061223 5.367109 4.120798 28 C 7.358506 7.838931 9.439924 7.676769 5.974597 29 C 6.581463 7.109753 8.331451 6.638702 5.505771 30 C 7.541325 8.019578 9.443183 7.696810 6.304670 31 C 8.915518 9.343036 10.742623 9.002094 7.714856 32 H 1.094334 2.811805 2.633574 2.149662 2.107626 33 H 2.798480 1.093068 3.463558 4.149496 2.579079 34 H 2.762505 1.089938 2.830023 4.230378 3.125032 35 H 2.165239 4.184900 3.536619 1.091014 2.743740 36 H 2.170719 4.235299 2.692056 1.092990 3.440810 37 H 2.162939 4.699129 4.008187 1.093028 2.718128 38 H 3.220109 2.409712 2.727048 3.782041 3.745336 39 H 3.761571 3.869634 2.130412 3.645123 4.942613 40 H 5.145017 5.085301 3.426294 5.606358 6.465243 41 H 5.628440 5.708366 3.426403 5.389484 7.026083 42 H 5.086707 2.870268 3.920780 6.387648 5.616145 43 H 4.945376 5.450191 7.189630 5.797015 3.496515 44 H 6.481091 4.457945 5.011308 7.275641 6.978613 45 H 6.352700 6.873496 8.599969 6.912324 4.856987 46 H 4.567263 5.250508 6.218656 4.603606 3.713857 47 H 8.297625 8.736790 10.422400 8.653079 6.870961 48 H 7.045436 7.548612 8.583531 6.966013 6.137104 16 17 18 19 20 16 C 0.000000 17 C 2.371125 0.000000 18 C 6.640703 6.813004 0.000000 19 C 1.384638 2.782694 7.999062 0.000000 20 C 2.758159 1.391130 8.147775 2.424674 0.000000 21 C 3.746841 4.288624 6.826952 4.504328 4.970915 22 C 6.656778 7.289516 1.372902 8.009755 8.556346 23 C 2.367548 2.385257 8.644554 1.386508 1.385706 24 C 7.916143 7.793859 1.469524 9.265841 9.161809 25 C 4.878206 4.316601 7.252039 5.544335 5.043026 26 C 9.126180 9.149929 2.509364 10.490843 10.515108 27 C 8.119709 7.578170 2.480833 9.418445 8.947563 28 C 10.322834 10.145048 3.778134 11.679487 11.522614 29 C 9.440897 8.746784 3.760214 10.722283 10.105348 30 C 10.469114 9.969622 4.270249 11.789849 11.341935 31 C 11.814695 11.187348 5.698554 13.120715 12.549556 32 H 2.737048 3.856273 4.305797 3.967831 4.822960 33 H 4.135800 4.487761 3.629589 5.466554 5.743324 34 H 2.891724 4.124105 4.788993 4.168022 5.117971 35 H 4.546816 3.837251 4.088556 5.564468 4.985841 36 H 3.346141 3.002295 5.341368 4.127094 3.841435 37 H 4.527451 4.630057 4.292683 5.488711 5.573231 38 H 4.015287 2.893922 4.927520 5.069107 4.213563 39 H 3.351864 1.084159 6.604228 3.866793 2.148061 40 H 2.152426 3.866078 8.651382 1.083439 3.410887 41 H 3.842200 2.165426 8.915774 3.400437 1.084126 42 H 3.678650 4.783998 7.100638 4.364650 5.346157 43 H 7.575355 8.328551 2.219524 8.917906 9.582365 44 H 5.763938 4.864320 7.956017 6.325068 5.495623 45 H 9.246918 9.539674 2.743159 10.615048 10.879870 46 H 7.359505 6.621018 2.668367 8.612404 7.977871 47 H 11.252760 11.173922 4.653683 12.618639 12.550599 48 H 9.782625 8.831361 4.627963 11.008523 10.155730 21 22 23 24 25 21 C 0.000000 22 C 6.868984 0.000000 23 C 5.042803 8.846396 0.000000 24 C 7.826203 2.536922 9.798460 0.000000 25 C 2.089264 7.656234 5.592303 7.952237 0.000000 26 C 8.869946 3.024396 11.098776 1.402834 9.070040 27 C 7.995046 3.774014 9.759155 1.402348 7.767861 28 C 9.911611 4.407210 12.203375 2.424240 9.899275 29 C 9.134028 4.955456 10.993298 2.425093 8.716400 30 C 10.035557 5.214518 12.160549 2.800922 9.742102 31 C 11.264109 6.619143 13.430744 4.229247 10.821552 32 H 4.932042 4.211058 4.841279 5.685592 6.023685 33 H 3.200716 3.816621 6.125973 4.660613 3.870369 34 H 2.644358 4.600196 5.108091 6.056426 4.134390 35 H 6.395235 4.865413 5.720913 4.889680 6.515560 36 H 6.131453 5.779574 4.310604 6.389909 6.562225 37 H 6.992856 4.635981 5.928582 5.349247 7.579983 38 H 3.676468 5.656834 5.116077 5.622691 3.138887 39 H 4.675902 7.271476 3.372227 7.415714 4.260725 40 H 5.015597 8.511748 2.162151 9.981959 6.293144 41 H 5.756160 9.428324 2.144665 9.833151 5.508544 42 H 1.081203 6.936765 5.141156 8.214869 3.149073 43 H 7.603196 1.080705 9.817979 2.946549 8.459843 44 H 3.135031 8.475067 6.178831 8.515734 1.081464 45 H 9.018441 2.727512 11.341640 2.164563 9.445156 46 H 7.391211 4.038960 8.854940 2.146416 7.057620 47 H 10.763810 5.067007 13.193146 3.407383 10.811946 48 H 9.463681 5.897492 11.147290 3.408577 8.820774 26 27 28 29 30 26 C 0.000000 27 C 2.414160 0.000000 28 C 1.384431 2.788187 0.000000 29 C 2.789288 1.385297 2.427019 0.000000 30 C 2.411012 2.410215 1.402388 1.401252 0.000000 31 C 3.716346 3.716536 2.451557 2.451482 1.428325 32 H 6.804295 6.139508 8.072104 7.518137 8.388903 33 H 5.734327 4.981005 6.839870 6.219752 7.053539 34 H 7.079128 6.523613 8.301783 7.832128 8.639191 35 H 6.228201 4.675619 7.167651 5.862090 7.015013 36 H 7.684347 6.355596 8.742622 7.595344 8.708197 37 H 6.509971 5.536759 7.605403 6.787025 7.730502 38 H 6.943093 5.287088 7.801305 6.365080 7.553515 39 H 8.801376 7.020861 9.688580 8.097025 9.379456 40 H 11.148219 10.242744 12.385738 11.573999 12.585753 41 H 11.211944 9.487906 12.146323 10.567587 11.857481 42 H 9.190199 8.544006 10.311954 9.738647 10.566125 43 H 2.916788 4.319701 4.251925 5.319262 5.295049 44 H 9.632853 8.181689 10.350733 9.009497 10.068245 45 H 1.084887 3.403965 2.130230 3.874078 3.387694 46 H 3.392701 1.084141 3.872251 2.146961 3.396719 47 H 2.146349 3.872881 1.084703 3.409586 2.159092 48 H 3.874120 2.147994 3.409726 1.084840 2.157911 31 32 33 34 35 31 C 0.000000 32 H 9.788868 0.000000 33 H 8.371928 3.255001 0.000000 34 H 10.001655 2.599831 1.779330 0.000000 35 H 8.256189 3.058802 4.262588 4.741710 0.000000 36 H 9.986730 2.497048 4.715544 4.521993 1.776240 37 H 9.038454 2.474493 4.855771 4.870916 1.774229 38 H 8.722317 4.031670 2.595789 3.460927 3.485546 39 H 10.528457 4.316352 4.525188 4.583467 3.534825 40 H 13.943350 4.492739 6.144518 4.648354 6.434867 41 H 13.001959 5.802854 6.596506 6.118249 5.547516 42 H 11.840762 4.892788 3.583672 2.543390 6.828260 43 H 6.628923 5.143985 4.653698 5.379447 5.922800 44 H 11.051300 6.955180 4.764778 5.186592 7.110617 45 H 4.579795 6.835460 5.918092 7.084333 6.697865 46 H 4.595483 5.573258 4.511674 6.028923 3.810504 47 H 2.674545 8.949241 7.718744 9.134329 8.189634 48 H 2.674503 8.048091 6.722980 8.365453 6.074870 36 37 38 39 40 36 H 0.000000 37 H 1.772487 0.000000 38 H 3.984529 4.816963 0.000000 39 H 3.162755 4.703152 2.407819 0.000000 40 H 4.929722 6.133173 6.047672 4.950141 0.000000 41 H 4.513415 6.280952 4.762712 2.498932 4.299211 42 H 6.395120 7.166460 4.506943 5.346456 4.655859 43 H 6.815976 5.598402 6.649659 8.331564 9.352134 44 H 7.245834 8.326142 3.662367 4.642412 7.108774 45 H 7.998443 6.729927 7.457544 9.303252 11.183525 46 H 5.520401 4.916970 4.392930 6.007569 9.488976 47 H 9.730279 8.522878 8.825628 10.744130 13.286953 48 H 7.838319 7.194572 6.464335 8.075788 11.917963 41 42 43 44 45 41 H 0.000000 42 H 6.221090 0.000000 43 H 10.473440 7.598612 0.000000 44 H 5.770532 4.166372 9.280834 0.000000 45 H 11.648804 9.216235 2.253254 10.090477 0.000000 46 H 8.471200 8.003693 4.791710 7.446277 4.296623 47 H 13.196266 11.116798 4.700204 11.270499 2.452726 48 H 10.513183 10.156995 6.341391 8.995987 4.958885 46 47 48 46 H 0.000000 47 H 4.956952 0.000000 48 H 2.480002 4.305292 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757363 0.0624416 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6657187771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000027 -0.000176 0.000028 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1342 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3150 589. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094195 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 -0.000030457 0.000007266 -0.000059873 2 9 -0.000001365 0.000002053 -0.000015040 3 9 -0.000020156 -0.000001579 0.000000219 4 8 0.000030971 -0.000005746 -0.000019546 5 7 -0.000008022 0.000011861 0.000058175 6 7 0.000032170 0.000010478 0.000008065 7 7 0.000002799 0.000006549 -0.000013013 8 7 0.000009328 -0.000031662 -0.000037110 9 7 -0.000023913 -0.000004440 0.000014589 10 6 -0.000001635 -0.000046712 0.000045121 11 6 -0.000004708 0.000020529 -0.000016061 12 6 -0.000010124 -0.000003653 -0.000026518 13 6 -0.000012067 0.000016671 -0.000073350 14 6 -0.000001711 -0.000009499 -0.000013519 15 6 0.000002238 -0.000016471 0.000063870 16 6 -0.000009225 -0.000015752 0.000057751 17 6 0.000021803 0.000005614 0.000027438 18 6 -0.000042137 0.000002425 -0.000024854 19 6 -0.000000081 0.000002921 -0.000001518 20 6 -0.000040125 -0.000010223 0.000009209 21 6 0.000021204 -0.000024991 -0.000003852 22 6 0.000028401 -0.000010737 0.000021227 23 6 0.000044004 0.000016092 -0.000017007 24 6 0.000014496 -0.000000480 -0.000003179 25 6 -0.000017098 0.000036906 0.000031660 26 6 0.000014163 0.000010365 -0.000015255 27 6 -0.000008177 -0.000002482 -0.000008291 28 6 -0.000033140 -0.000009918 0.000004290 29 6 0.000008944 -0.000003100 0.000021740 30 6 0.000004376 0.000004916 -0.000005802 31 6 0.000026968 0.000010680 -0.000027501 32 1 0.000010551 -0.000009171 0.000004146 33 1 0.000000138 -0.000001161 -0.000001420 34 1 -0.000002190 -0.000003401 0.000009223 35 1 -0.000003180 0.000004795 0.000002247 36 1 -0.000003671 0.000005344 -0.000002745 37 1 -0.000002702 0.000000145 -0.000005342 38 1 -0.000009522 0.000020273 -0.000001965 39 1 0.000004733 0.000001570 0.000003579 40 1 0.000001684 -0.000002843 0.000001301 41 1 0.000000952 0.000004577 0.000001900 42 1 -0.000002789 0.000013449 0.000013453 43 1 0.000004387 -0.000006218 -0.000007294 44 1 -0.000000667 0.000002417 0.000004422 45 1 0.000000393 -0.000003905 0.000005126 46 1 0.000001046 0.000002558 -0.000001554 47 1 0.000005523 -0.000000850 -0.000000438 48 1 -0.000002411 0.000004538 -0.000006705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073350 RMS 0.000019334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051292 RMS 0.000009119 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= -9.71D-08 DEPred=-9.60D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.99D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00072 0.00291 0.00368 0.00461 0.00737 Eigenvalues --- 0.00810 0.01008 0.01293 0.01511 0.01704 Eigenvalues --- 0.01723 0.01799 0.01991 0.02007 0.02063 Eigenvalues --- 0.02074 0.02136 0.02142 0.02171 0.02178 Eigenvalues --- 0.02181 0.02184 0.02198 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02285 Eigenvalues --- 0.02411 0.02514 0.02584 0.02754 0.02894 Eigenvalues --- 0.03885 0.04379 0.04888 0.04932 0.05449 Eigenvalues --- 0.05623 0.05700 0.05820 0.05926 0.06338 Eigenvalues --- 0.06792 0.08073 0.08604 0.09376 0.12768 Eigenvalues --- 0.14663 0.15938 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16045 0.16083 0.16187 0.16534 0.17209 Eigenvalues --- 0.17796 0.18889 0.20486 0.21999 0.22356 Eigenvalues --- 0.22683 0.23378 0.23607 0.23908 0.24182 Eigenvalues --- 0.24375 0.24733 0.24830 0.24992 0.25007 Eigenvalues --- 0.25128 0.25192 0.25580 0.25894 0.26256 Eigenvalues --- 0.27174 0.27873 0.29174 0.29827 0.31231 Eigenvalues --- 0.31835 0.33493 0.33813 0.34422 0.34460 Eigenvalues --- 0.34503 0.34558 0.34751 0.34802 0.35127 Eigenvalues --- 0.35388 0.35405 0.35453 0.35485 0.35522 Eigenvalues --- 0.35552 0.35623 0.35852 0.35958 0.36241 Eigenvalues --- 0.36296 0.41190 0.41685 0.42386 0.42876 Eigenvalues --- 0.43058 0.43522 0.45351 0.46036 0.46437 Eigenvalues --- 0.46753 0.47144 0.47616 0.47690 0.47714 Eigenvalues --- 0.48290 0.48705 0.49725 0.50920 0.52641 Eigenvalues --- 0.53371 0.55363 0.56912 0.59636 0.61534 Eigenvalues --- 0.63751 0.65478 1.27174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.30850663D-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: 1.10725 0.78237 -0.88962 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104010 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30170 -0.00005 0.00010 -0.00014 -0.00005 3.30165 R2 3.23252 0.00002 -0.00004 0.00003 -0.00001 3.23251 R3 2.55184 -0.00002 0.00003 -0.00004 -0.00001 2.55183 R4 2.53083 0.00002 -0.00000 0.00004 0.00004 2.53087 R5 2.65391 0.00003 -0.00006 0.00008 0.00002 2.65393 R6 1.84542 0.00002 -0.00002 0.00003 0.00001 1.84542 R7 2.55020 0.00003 -0.00002 0.00004 0.00002 2.55022 R8 2.73659 0.00001 -0.00000 0.00001 0.00001 2.73660 R9 2.53385 -0.00002 0.00000 -0.00003 -0.00003 2.53382 R10 2.45360 0.00001 -0.00003 0.00003 -0.00000 2.45360 R11 2.60117 -0.00003 0.00004 -0.00005 -0.00000 2.60116 R12 2.49962 0.00001 -0.00002 0.00002 -0.00000 2.49962 R13 2.50122 0.00000 -0.00000 0.00001 0.00001 2.50123 R14 2.55607 -0.00003 0.00003 -0.00004 -0.00001 2.55606 R15 2.19713 -0.00003 0.00000 -0.00001 -0.00001 2.19712 R16 2.94793 -0.00001 -0.00000 -0.00005 -0.00005 2.94788 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 2.84338 0.00000 -0.00002 0.00001 -0.00001 2.84338 R21 2.06799 0.00000 0.00000 0.00001 0.00001 2.06800 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05968 0.00001 -0.00000 0.00002 0.00002 2.05970 R24 2.63639 0.00003 -0.00005 0.00005 -0.00000 2.63639 R25 2.63866 -0.00003 0.00003 -0.00005 -0.00002 2.63864 R26 2.06172 -0.00000 0.00000 -0.00001 -0.00000 2.06172 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R28 2.06552 -0.00000 0.00001 -0.00000 0.00001 2.06553 R29 2.61659 -0.00001 0.00003 -0.00001 0.00002 2.61661 R30 2.62885 0.00002 -0.00003 0.00003 0.00001 2.62886 R31 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R32 2.59441 0.00001 -0.00001 0.00002 0.00001 2.59442 R33 2.77700 0.00001 -0.00002 0.00002 -0.00000 2.77700 R34 2.62012 0.00001 -0.00003 0.00001 -0.00003 2.62009 R35 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61861 -0.00002 0.00003 -0.00004 -0.00001 2.61860 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00001 2.04318 R39 2.04224 -0.00000 -0.00000 -0.00001 -0.00001 2.04223 R40 2.65097 -0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65005 -0.00000 -0.00001 -0.00001 -0.00002 2.65003 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61620 -0.00002 0.00002 -0.00002 -0.00001 2.61619 R44 2.05014 0.00001 0.00000 0.00001 0.00001 2.05015 R45 2.61783 0.00000 0.00001 0.00001 0.00001 2.61784 R46 2.04873 -0.00000 0.00001 -0.00000 0.00000 2.04873 R47 2.65013 0.00001 -0.00002 0.00000 -0.00002 2.65011 R48 2.04979 0.00001 -0.00001 0.00001 0.00000 2.04979 R49 2.64798 -0.00001 -0.00000 -0.00001 -0.00001 2.64797 R50 2.05005 0.00001 -0.00001 0.00001 -0.00000 2.05005 R51 2.69914 0.00001 0.00001 0.00001 0.00002 2.69916 A1 1.56372 0.00001 -0.00002 0.00002 0.00001 1.56373 A2 1.86927 -0.00000 0.00008 -0.00000 0.00008 1.86935 A3 2.09774 0.00000 -0.00004 -0.00001 -0.00005 2.09769 A4 1.91097 -0.00001 0.00001 -0.00002 -0.00001 1.91097 A5 2.27380 0.00001 0.00003 0.00002 0.00005 2.27385 A6 1.95557 0.00000 0.00003 -0.00002 0.00001 1.95558 A7 1.79355 0.00000 0.00001 0.00001 0.00002 1.79356 A8 1.79142 0.00002 -0.00001 0.00003 0.00003 1.79145 A9 1.87378 -0.00001 0.00003 -0.00001 0.00003 1.87380 A10 1.90497 -0.00000 0.00008 -0.00005 0.00002 1.90499 A11 1.93165 0.00001 -0.00002 -0.00000 -0.00002 1.93162 A12 1.91943 0.00001 -0.00006 0.00009 0.00003 1.91946 A13 1.90851 0.00000 -0.00003 0.00004 0.00002 1.90852 A14 1.92487 -0.00001 0.00000 -0.00007 -0.00007 1.92480 A15 1.94178 -0.00002 0.00002 -0.00005 -0.00003 1.94175 A16 1.96947 0.00000 0.00002 0.00003 0.00004 1.96951 A17 1.85528 0.00001 -0.00002 0.00007 0.00005 1.85533 A18 1.92016 0.00002 -0.00002 0.00006 0.00004 1.92020 A19 1.90051 -0.00000 -0.00000 -0.00004 -0.00004 1.90046 A20 1.87313 -0.00001 0.00001 -0.00007 -0.00006 1.87307 A21 1.94425 0.00001 0.00003 -0.00003 0.00000 1.94425 A22 1.89326 -0.00000 -0.00005 0.00001 -0.00004 1.89322 A23 1.87760 -0.00001 0.00003 -0.00001 0.00003 1.87763 A24 1.89623 -0.00000 0.00003 0.00000 0.00004 1.89627 A25 1.94581 -0.00000 -0.00004 0.00002 -0.00002 1.94579 A26 1.90574 0.00000 -0.00001 0.00001 -0.00001 1.90573 A27 2.14702 -0.00003 0.00006 -0.00009 -0.00003 2.14699 A28 2.10636 0.00002 -0.00004 0.00005 0.00001 2.10637 A29 2.02980 0.00001 -0.00003 0.00005 0.00002 2.02982 A30 1.92524 -0.00001 0.00000 -0.00001 -0.00000 1.92523 A31 1.93078 -0.00001 0.00004 -0.00004 -0.00000 1.93077 A32 1.91998 0.00000 0.00001 0.00002 0.00003 1.92001 A33 1.89959 0.00000 -0.00001 -0.00000 -0.00001 1.89957 A34 1.89637 0.00000 -0.00003 0.00002 -0.00001 1.89637 A35 1.89113 0.00000 -0.00001 0.00001 -0.00000 1.89113 A36 1.98254 0.00001 -0.00002 0.00003 0.00000 1.98255 A37 2.10935 -0.00001 -0.00004 -0.00003 -0.00007 2.10928 A38 2.19099 0.00000 0.00006 0.00000 0.00006 2.19105 A39 2.08242 0.00000 -0.00000 0.00001 0.00000 2.08242 A40 2.04275 0.00001 -0.00003 0.00004 0.00001 2.04276 A41 2.15802 -0.00001 0.00003 -0.00005 -0.00001 2.15800 A42 2.13400 -0.00000 0.00000 -0.00001 -0.00001 2.13399 A43 2.05656 -0.00000 -0.00000 0.00000 -0.00000 2.05655 A44 2.09260 0.00001 -0.00000 0.00001 0.00001 2.09262 A45 2.00073 0.00000 -0.00004 0.00002 -0.00002 2.00071 A46 2.07723 -0.00000 -0.00001 -0.00001 -0.00002 2.07721 A47 2.20522 -0.00000 0.00005 -0.00002 0.00004 2.20526 A48 2.04862 -0.00000 -0.00001 -0.00000 -0.00001 2.04862 A49 2.11052 -0.00000 -0.00002 -0.00001 -0.00003 2.11049 A50 2.12404 0.00000 0.00003 0.00001 0.00004 2.12408 A51 2.06656 -0.00000 0.00002 -0.00002 -0.00000 2.06656 A52 2.12154 -0.00000 -0.00000 -0.00001 -0.00001 2.12153 A53 2.09509 0.00000 -0.00001 0.00003 0.00001 2.09510 A54 1.92684 -0.00000 -0.00001 -0.00000 -0.00001 1.92683 A55 2.14376 0.00002 -0.00004 0.00008 0.00003 2.14380 A56 2.21256 -0.00001 0.00005 -0.00007 -0.00003 2.21253 A57 1.92218 -0.00002 0.00005 -0.00005 -0.00000 1.92218 A58 2.10689 0.00001 -0.00006 0.00004 -0.00002 2.10687 A59 2.25410 0.00000 0.00001 0.00001 0.00002 2.25412 A60 2.06903 -0.00001 0.00003 -0.00003 -0.00000 2.06903 A61 2.08479 -0.00000 -0.00001 -0.00000 -0.00001 2.08477 A62 2.12936 0.00001 -0.00002 0.00004 0.00002 2.12938 A63 2.12491 0.00000 0.00003 0.00001 0.00004 2.12495 A64 2.08536 -0.00000 -0.00001 -0.00000 -0.00001 2.08535 A65 2.07292 -0.00000 -0.00003 -0.00001 -0.00003 2.07289 A66 2.00196 -0.00001 -0.00000 -0.00002 -0.00003 2.00193 A67 2.12297 0.00001 0.00003 0.00001 0.00003 2.12300 A68 2.15824 0.00001 -0.00002 0.00002 -0.00001 2.15824 A69 2.10939 0.00000 0.00001 0.00001 0.00001 2.10940 A70 2.10143 -0.00000 0.00003 -0.00000 0.00003 2.10146 A71 2.07235 -0.00000 -0.00004 -0.00001 -0.00005 2.07231 A72 2.11015 -0.00001 0.00003 -0.00001 0.00002 2.11017 A73 2.07356 0.00000 -0.00002 0.00002 0.00001 2.07357 A74 2.09947 0.00000 -0.00001 -0.00001 -0.00002 2.09944 A75 2.09087 0.00001 0.00001 0.00001 0.00002 2.09089 A76 2.09897 -0.00000 -0.00002 -0.00000 -0.00002 2.09895 A77 2.09334 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A78 2.09007 0.00001 -0.00001 0.00002 0.00002 2.09009 A79 2.10022 -0.00001 0.00001 -0.00003 -0.00002 2.10020 A80 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A81 2.09296 -0.00001 -0.00001 -0.00003 -0.00004 2.09293 A82 2.09447 0.00001 0.00000 0.00003 0.00003 2.09450 A83 2.09575 -0.00000 0.00001 -0.00000 0.00001 2.09576 A84 3.14161 -0.00001 -0.00005 -0.00008 -0.00013 3.14148 A85 3.14142 -0.00000 -0.00052 0.00047 -0.00004 3.14137 D1 0.00674 -0.00000 -0.00003 -0.00001 -0.00005 0.00669 D2 3.12313 -0.00000 0.00003 -0.00004 -0.00001 3.12312 D3 -0.00445 0.00000 0.00003 0.00006 0.00010 -0.00435 D4 3.13379 0.00000 0.00017 0.00004 0.00021 3.13400 D5 -2.81035 -0.00001 0.00079 -0.00027 0.00053 -2.80982 D6 -0.73044 0.00001 0.00078 -0.00019 0.00059 -0.72985 D7 1.39109 -0.00001 0.00082 -0.00032 0.00050 1.39160 D8 3.10620 -0.00001 0.00014 -0.00026 -0.00012 3.10608 D9 -0.00002 -0.00000 -0.00001 0.00004 0.00003 0.00001 D10 -0.98440 -0.00000 -0.00045 0.00015 -0.00030 -0.98470 D11 1.10191 0.00000 -0.00042 0.00014 -0.00027 1.10163 D12 -3.12186 -0.00000 -0.00044 0.00016 -0.00029 -3.12214 D13 2.11348 -0.00001 -0.00026 -0.00022 -0.00049 2.11299 D14 -2.08340 -0.00000 -0.00023 -0.00023 -0.00046 -2.08386 D15 -0.02397 -0.00001 -0.00026 -0.00022 -0.00048 -0.02445 D16 -0.00523 0.00001 0.00005 -0.00001 0.00005 -0.00519 D17 -3.13968 0.00000 -0.00006 0.00006 0.00000 -3.13968 D18 -3.10675 0.00001 -0.00012 0.00034 0.00022 -3.10653 D19 0.04198 0.00001 -0.00023 0.00040 0.00018 0.04216 D20 -0.00699 0.00000 0.00002 -0.00004 -0.00002 -0.00701 D21 -3.12200 -0.00000 -0.00004 -0.00001 -0.00005 -3.12205 D22 0.00351 0.00000 0.00000 0.00009 0.00010 0.00361 D23 -3.13501 -0.00000 -0.00009 0.00003 -0.00006 -3.13507 D24 0.00532 -0.00001 -0.00004 -0.00007 -0.00010 0.00522 D25 -3.14121 0.00000 0.00002 -0.00001 0.00001 -3.14121 D26 0.00786 -0.00001 -0.00007 -0.00003 -0.00010 0.00776 D27 -3.14122 -0.00001 0.00004 -0.00010 -0.00006 -3.14128 D28 -0.00835 0.00001 0.00007 0.00006 0.00013 -0.00822 D29 3.13830 0.00000 0.00001 0.00001 0.00002 3.13831 D30 -0.92453 -0.00001 0.00028 -0.00006 0.00021 -0.92431 D31 1.24355 0.00000 0.00027 0.00000 0.00027 1.24382 D32 -2.99108 -0.00000 0.00029 -0.00003 0.00026 -2.99082 D33 -2.99513 -0.00001 0.00020 -0.00005 0.00015 -2.99498 D34 -0.82706 0.00000 0.00020 0.00002 0.00021 -0.82684 D35 1.22150 -0.00000 0.00021 -0.00001 0.00020 1.22169 D36 1.17199 -0.00000 0.00025 -0.00004 0.00021 1.17220 D37 -2.94312 0.00001 0.00025 0.00002 0.00027 -2.94284 D38 -0.89456 0.00000 0.00026 -0.00001 0.00025 -0.89431 D39 1.16649 0.00000 -0.00035 0.00022 -0.00013 1.16636 D40 -0.91806 0.00000 -0.00033 0.00022 -0.00011 -0.91817 D41 -3.01901 0.00000 -0.00031 0.00020 -0.00011 -3.01912 D42 -3.06537 0.00000 -0.00030 0.00023 -0.00007 -3.06544 D43 1.13327 -0.00000 -0.00028 0.00024 -0.00005 1.13323 D44 -0.96768 -0.00000 -0.00026 0.00021 -0.00005 -0.96773 D45 -0.95914 0.00000 -0.00037 0.00030 -0.00007 -0.95922 D46 -3.04369 0.00000 -0.00036 0.00030 -0.00005 -3.04374 D47 1.13854 0.00000 -0.00034 0.00028 -0.00005 1.13849 D48 -3.09546 0.00000 -0.00035 0.00032 -0.00003 -3.09550 D49 0.05059 0.00000 -0.00036 0.00024 -0.00012 0.05047 D50 1.12705 0.00001 -0.00036 0.00030 -0.00006 1.12699 D51 -2.01008 0.00001 -0.00037 0.00022 -0.00015 -2.01023 D52 -0.98571 -0.00000 -0.00027 0.00021 -0.00006 -0.98577 D53 2.16035 -0.00001 -0.00028 0.00012 -0.00015 2.16020 D54 1.12599 -0.00000 -0.00023 0.00015 -0.00008 1.12591 D55 -0.97670 0.00000 -0.00024 0.00018 -0.00006 -0.97676 D56 -3.06545 0.00000 -0.00026 0.00018 -0.00007 -3.06552 D57 -1.06972 -0.00000 -0.00025 0.00011 -0.00014 -1.06986 D58 3.11078 0.00000 -0.00026 0.00014 -0.00012 3.11065 D59 1.02203 -0.00000 -0.00028 0.00014 -0.00013 1.02189 D60 -3.11806 0.00000 -0.00025 0.00018 -0.00007 -3.11813 D61 1.06244 0.00000 -0.00026 0.00021 -0.00005 1.06239 D62 -1.02631 0.00000 -0.00027 0.00021 -0.00006 -1.02637 D63 1.92152 0.00001 0.00027 0.00010 0.00038 1.92189 D64 -1.24845 0.00001 0.00034 0.00007 0.00041 -1.24804 D65 -2.18177 -0.00000 0.00029 0.00010 0.00040 -2.18137 D66 0.93144 -0.00000 0.00036 0.00007 0.00043 0.93188 D67 -0.11649 -0.00000 0.00028 0.00005 0.00033 -0.11616 D68 2.99673 0.00000 0.00035 0.00002 0.00037 2.99709 D69 -0.00128 -0.00000 0.00005 -0.00010 -0.00006 -0.00134 D70 3.14122 -0.00000 0.00002 -0.00009 -0.00006 3.14116 D71 3.13603 0.00000 0.00005 -0.00002 0.00003 3.13606 D72 -0.00465 -0.00000 0.00003 -0.00001 0.00002 -0.00462 D73 3.14124 0.00000 -0.00003 0.00009 0.00006 3.14130 D74 0.00797 0.00000 -0.00005 0.00012 0.00007 0.00804 D75 0.00382 -0.00000 -0.00003 0.00001 -0.00002 0.00380 D76 -3.12945 0.00000 -0.00006 0.00004 -0.00002 -3.12946 D77 -3.13859 -0.00000 -0.00003 0.00001 -0.00002 -3.13861 D78 0.00303 -0.00000 -0.00001 -0.00001 -0.00002 0.00302 D79 0.00210 0.00000 -0.00001 -0.00001 -0.00001 0.00209 D80 -3.13946 0.00000 0.00001 -0.00002 -0.00001 -3.13947 D81 -0.00058 0.00000 0.00001 0.00001 0.00001 -0.00057 D82 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D83 3.13252 0.00000 0.00003 -0.00003 0.00001 3.13253 D84 -0.00771 -0.00000 0.00002 -0.00003 -0.00001 -0.00772 D85 0.00161 -0.00000 -0.00003 -0.00010 -0.00013 0.00149 D86 -3.13625 -0.00000 -0.00018 -0.00007 -0.00026 -3.13651 D87 3.13987 -0.00000 0.00008 -0.00004 0.00004 3.13991 D88 0.00200 -0.00000 -0.00008 -0.00001 -0.00009 0.00192 D89 -3.05604 -0.00001 -0.00165 -0.00020 -0.00185 -3.05789 D90 0.08588 -0.00001 -0.00163 -0.00020 -0.00183 0.08404 D91 0.08902 -0.00001 -0.00176 -0.00027 -0.00202 0.08699 D92 -3.05225 -0.00001 -0.00174 -0.00027 -0.00201 -3.05426 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 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 D96 -3.14014 0.00000 -0.00004 0.00004 -0.00000 -3.14014 D97 3.14082 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D98 -0.00221 -0.00000 0.00002 -0.00002 -0.00000 -0.00221 D99 -0.00211 -0.00000 0.00001 0.00000 0.00001 -0.00210 D100 3.13805 0.00000 0.00003 -0.00002 0.00001 3.13806 D101 -3.13732 -0.00000 -0.00009 -0.00000 -0.00009 -3.13741 D102 0.01067 -0.00000 -0.00021 -0.00001 -0.00022 0.01044 D103 0.00395 -0.00000 -0.00011 -0.00000 -0.00011 0.00384 D104 -3.13125 -0.00000 -0.00023 -0.00000 -0.00024 -3.13149 D105 3.13817 0.00000 0.00007 0.00000 0.00007 3.13824 D106 -0.00159 -0.00000 0.00006 0.00000 0.00006 -0.00153 D107 -0.00311 0.00000 0.00009 -0.00000 0.00009 -0.00302 D108 3.14032 0.00000 0.00007 -0.00000 0.00007 3.14039 D109 -0.00209 0.00000 0.00004 0.00001 0.00006 -0.00204 D110 -3.14058 -0.00000 -0.00001 -0.00001 -0.00002 -3.14060 D111 3.13321 0.00000 0.00017 0.00001 0.00018 3.13339 D112 -0.00528 0.00000 0.00012 -0.00001 0.00011 -0.00517 D113 0.00043 -0.00000 -0.00001 -0.00001 -0.00001 0.00041 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 -0.00065 0.00000 0.00004 -0.00002 0.00002 -0.00064 D118 -3.14103 -0.00000 0.00002 -0.00003 -0.00001 -3.14104 D119 3.13784 0.00000 0.00009 0.00000 0.00009 3.13793 D120 -0.00253 0.00000 0.00007 -0.00001 0.00006 -0.00247 D121 0.00148 -0.00000 -0.00006 0.00002 -0.00004 0.00144 D122 -3.14133 0.00000 -0.00004 0.00003 -0.00001 -3.14134 D123 -3.14128 -0.00000 -0.00003 0.00001 -0.00002 -3.14130 D124 -0.00091 0.00000 -0.00001 0.00002 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006456 0.000006 NO RMS Displacement 0.001040 0.000004 NO Predicted change in Energy=-5.526015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751300 -1.693790 2.571537 2 9 0 -3.566140 -1.124073 1.733727 3 9 0 -6.997354 -1.100602 -1.442111 4 8 0 -0.862626 0.285112 -1.251960 5 7 0 -2.132559 2.035172 0.727917 6 7 0 1.549779 -1.021615 0.233857 7 7 0 -1.828632 2.735413 -0.384961 8 7 0 -3.508880 3.735951 0.733197 9 7 0 8.650126 0.931155 -1.677611 10 6 0 -1.553996 -0.210192 -0.134365 11 6 0 -0.885040 -1.561508 0.265507 12 6 0 -1.432863 0.802998 1.026751 13 6 0 -3.028990 -0.454610 -0.474864 14 6 0 -0.803275 -2.514354 -0.928223 15 6 0 0.478930 -1.380454 0.874424 16 6 0 -3.962687 -0.895594 0.463274 17 6 0 -3.505440 -0.244897 -1.770507 18 6 0 2.650696 -0.965934 1.058218 19 6 0 -5.297269 -1.119986 0.170369 20 6 0 -4.836327 -0.456537 -2.115763 21 6 0 -3.135803 2.642084 1.378307 22 6 0 2.403013 -1.298769 2.366938 23 6 0 -5.711210 -0.891059 -1.132939 24 6 0 3.946349 -0.566948 0.491129 25 6 0 -2.683900 3.743392 -0.338672 26 6 0 5.123408 -0.585969 1.254093 27 6 0 4.016291 -0.154598 -0.847388 28 6 0 6.333558 -0.201484 0.702414 29 6 0 5.221473 0.231504 -1.410882 30 6 0 6.389318 0.210898 -0.636803 31 6 0 7.635614 0.607859 -1.210662 32 1 0 -1.527128 -2.007365 1.031349 33 1 0 -0.375524 1.033630 1.180502 34 1 0 -1.850375 0.403091 1.950733 35 1 0 -0.148273 -2.102399 -1.697362 36 1 0 -1.794395 -2.677627 -1.359111 37 1 0 -0.403357 -3.480233 -0.609067 38 1 0 -1.062746 1.238929 -1.313997 39 1 0 -2.798303 0.086949 -2.522329 40 1 0 -5.985309 -1.460996 0.934666 41 1 0 -5.193704 -0.290696 -3.125763 42 1 0 -3.549701 2.262740 2.302316 43 1 0 3.085754 -1.329657 3.204091 44 1 0 -2.703478 4.506420 -1.104813 45 1 0 5.101445 -0.909235 2.289472 46 1 0 3.107207 -0.140733 -1.437930 47 1 0 7.237936 -0.220829 1.301004 48 1 0 5.264684 0.550258 -2.446935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434726 0.000000 3 F 8.746592 4.675438 0.000000 4 O 4.597819 4.267214 6.292157 0.000000 5 N 5.061692 3.612151 6.181288 2.931782 0.000000 6 N 2.560105 5.332236 8.710258 3.120079 4.811201 7 N 5.917327 4.733223 6.522903 2.772873 1.349521 8 N 7.142179 4.962275 6.347729 4.780355 2.187908 9 N 9.345429 12.849060 15.780593 9.544161 11.102779 10 C 3.851929 2.893729 5.668613 1.404400 2.473848 11 C 2.830704 3.087931 6.363078 2.390233 3.834870 12 C 3.659355 2.960453 6.378286 2.405390 1.448147 13 C 5.010660 2.369511 4.135310 2.417478 2.906764 14 C 3.916421 4.080721 6.374118 2.818748 5.020755 15 C 1.747157 4.143274 7.831951 3.015857 4.302073 16 C 5.225281 1.350371 3.589111 3.734497 3.465370 17 C 6.250797 3.613348 3.610199 2.744861 3.650429 18 C 2.535274 6.255428 9.967680 4.386966 5.656435 19 C 6.532996 2.332576 2.343236 4.864502 4.503473 20 C 7.397510 4.108229 2.353436 4.133582 4.648170 21 C 5.944171 3.807289 6.072399 4.200113 1.340839 22 C 1.710572 6.005186 10.144703 5.125378 5.862846 23 C 7.492099 3.587950 1.339277 4.990622 4.983207 24 C 3.975703 7.634916 11.125953 5.185616 6.616662 25 C 7.059240 5.363338 6.579342 4.013830 2.087967 26 C 4.698751 8.719395 12.427680 6.547648 7.732806 27 C 4.971753 8.068166 11.070185 4.915370 6.714539 28 C 6.073072 9.995939 13.532206 7.472712 8.756621 29 C 6.288789 9.431240 12.291265 6.086411 7.868256 30 C 6.760809 10.320499 13.474848 7.278367 8.821157 31 C 8.185133 11.711033 14.734183 8.504467 10.060442 32 H 2.767985 2.330475 6.071539 3.303106 4.098868 33 H 3.262443 3.891243 7.435164 2.591219 2.072459 34 H 3.398678 2.307200 6.345382 3.353626 2.058785 35 H 4.381746 4.940780 6.926663 2.531580 5.190266 36 H 4.785237 3.888220 5.437340 3.107652 5.165318 37 H 3.826336 4.587305 7.059561 3.847345 5.932736 38 H 5.195092 4.597758 6.380391 0.976557 2.438834 39 H 6.458962 4.491120 4.495461 2.323780 3.847452 40 H 6.936529 2.569901 2.608292 5.837132 5.206689 41 H 8.352902 5.192121 2.596880 4.754043 5.443447 42 H 5.850232 3.434248 6.100746 4.874860 2.130449 43 H 2.445894 6.815566 11.104446 6.168758 6.684632 44 H 7.993350 6.364271 7.070350 4.607583 3.129204 45 H 4.429318 8.688041 12.662633 7.038349 7.964848 46 H 4.902868 7.453853 10.150050 3.996937 6.072940 47 H 6.772025 10.850400 14.523848 8.508391 9.655265 48 H 7.112767 9.912859 12.413403 6.248376 8.185588 6 7 8 9 10 6 N 0.000000 7 N 5.090369 0.000000 8 N 6.962314 2.252685 0.000000 9 N 7.608018 10.711239 12.709064 0.000000 10 C 3.229151 2.968975 4.488461 10.383082 0.000000 11 C 2.494160 4.447134 5.930122 10.045321 1.559953 12 C 3.585254 2.425653 3.605307 10.440147 1.545774 13 C 4.667859 3.409573 4.387540 11.822381 1.533390 14 C 3.019200 5.376481 7.010488 10.089594 2.550089 15 C 1.298387 4.883774 6.488465 8.867066 2.553420 16 C 5.518677 4.296266 4.661546 12.922981 2.574633 17 C 5.493269 3.689671 4.702733 12.212678 2.546821 18 C 1.376477 5.987246 7.755885 6.861258 4.435407 19 C 6.848049 5.215740 5.205309 14.218018 3.864282 20 C 6.828059 4.714918 5.239813 13.564737 3.841916 21 C 6.056991 2.196934 1.323593 12.295284 3.595243 22 C 2.314056 6.461763 7.935238 7.769000 4.806187 23 C 7.389664 5.365183 5.453618 14.486721 4.329336 24 C 2.452847 6.709957 8.611271 5.391962 5.547280 25 C 6.399776 1.322743 1.352609 11.754215 4.116948 26 C 3.741857 7.877114 9.667819 4.830558 6.830575 27 C 2.829221 6.536752 8.617588 4.831206 5.616012 28 C 4.876136 8.742373 10.600846 3.509113 7.931821 29 C 4.213883 7.551559 9.648694 3.509461 6.908804 30 C 5.069346 8.600657 10.596095 2.591004 7.970320 31 C 6.463683 9.735513 11.737261 1.162668 9.288517 32 H 3.327920 4.958909 6.082920 10.933885 2.142297 33 H 2.971020 2.730981 4.161795 9.467928 2.159807 34 H 4.066755 3.300858 3.916758 11.122241 2.193534 35 H 2.789460 5.286817 7.161539 9.306700 2.828333 36 H 4.057515 5.500104 6.960689 11.054988 2.765145 37 H 3.251163 6.380900 7.969897 10.127570 3.498925 38 H 3.785657 1.920717 4.050888 9.724547 1.932049 39 H 5.266052 3.538781 4.941517 11.510550 2.709053 40 H 7.580353 6.052209 5.760343 15.057965 4.726930 41 H 7.569403 5.290845 5.826156 13.972891 4.711944 42 H 6.408604 3.225982 2.152709 12.901500 4.004453 43 H 3.358035 7.318283 8.674959 7.739800 5.824583 44 H 7.102212 2.102382 2.149553 11.917002 4.950708 45 H 4.105181 8.274178 9.906435 5.631866 7.117482 46 H 2.448756 5.808912 7.969635 5.650693 4.840550 47 H 5.842533 9.684240 11.466149 3.491918 8.908338 48 H 4.843341 7.703361 9.860898 3.492586 7.240212 11 12 13 14 15 11 C 0.000000 12 C 2.543716 0.000000 13 C 2.523864 2.526667 0.000000 14 C 1.529573 3.901683 3.066250 0.000000 15 C 1.504651 2.906134 3.870822 2.485823 0.000000 16 C 3.155069 3.098827 1.395119 3.812943 4.486880 17 C 3.570057 3.635699 1.396308 3.627888 4.915318 18 C 3.672129 4.450345 5.905136 4.274749 2.218598 19 C 4.435285 4.400555 2.450335 4.831888 5.824775 20 C 4.743846 4.800561 2.441111 4.680851 6.168208 21 C 4.896371 2.530975 3.610424 6.111434 5.431483 22 C 3.911053 4.574655 6.188303 4.755630 2.436466 23 C 5.069227 5.083142 2.796043 5.173472 6.525859 24 C 4.937852 5.576699 7.042806 5.325964 3.582137 25 C 5.634084 3.474967 4.214363 6.560771 6.142385 26 C 6.166882 6.705640 8.334755 6.603541 4.727212 27 C 5.219289 5.841462 7.061499 5.366862 4.120714 28 C 7.358581 7.837824 9.439670 7.677418 5.974632 29 C 6.581389 7.109772 8.331688 6.638546 5.505701 30 C 7.541345 8.019010 9.443180 7.697099 6.304673 31 C 8.915536 9.342450 10.742626 9.002380 7.714862 32 H 1.094339 2.811946 2.633498 2.149633 2.107584 33 H 2.798493 1.093067 3.463520 4.149444 2.579065 34 H 2.762518 1.089947 2.829894 4.230401 3.124921 35 H 2.165236 4.184770 3.536699 1.091013 2.743843 36 H 2.170721 4.235303 2.692197 1.092996 3.440835 37 H 2.162962 4.699133 4.008286 1.093031 2.718133 38 H 3.220072 2.409591 2.727331 3.781968 3.745279 39 H 3.761651 3.869512 2.130403 3.645283 4.942819 40 H 5.144960 5.085165 3.426282 5.606549 6.465021 41 H 5.628522 5.708193 3.426386 5.389777 7.026225 42 H 5.086637 2.870351 3.920185 6.387477 5.616191 43 H 4.945325 5.450406 7.189611 5.796903 3.496493 44 H 6.481068 4.457956 5.011448 7.275522 6.978566 45 H 6.352945 6.871928 8.599547 6.913444 4.857166 46 H 4.567093 5.251430 6.219239 4.602799 3.713722 47 H 8.297736 8.735342 10.422002 8.653947 6.871017 48 H 7.045283 7.549008 8.583930 6.965520 6.136980 16 17 18 19 20 16 C 0.000000 17 C 2.371129 0.000000 18 C 6.640463 6.813192 0.000000 19 C 1.384649 2.782702 7.998885 0.000000 20 C 2.758160 1.391134 8.147954 2.424672 0.000000 21 C 3.746490 4.287927 6.826699 4.503801 4.970086 22 C 6.656472 7.289644 1.372907 8.009445 8.556401 23 C 2.367540 2.385254 8.644550 1.386494 1.385703 24 C 7.915910 7.794092 1.469523 9.265701 9.162067 25 C 4.878381 4.316425 7.251688 5.544481 5.042856 26 C 9.125699 9.149948 2.509391 10.490479 10.515180 27 C 8.119791 7.578703 2.480816 9.418610 8.948117 28 C 10.322385 10.145102 3.778155 11.679163 11.522739 29 C 9.440953 8.747302 3.760214 10.722444 10.105919 30 C 10.468930 9.969918 4.270284 11.789788 11.342306 31 C 11.814525 11.187658 5.698600 13.120676 12.549958 32 H 2.736913 3.856216 4.305753 3.967706 4.822881 33 H 4.135705 4.487700 3.629218 5.466443 5.743233 34 H 2.891536 4.123924 4.788575 4.167798 5.117740 35 H 4.546920 3.837477 4.088888 5.564685 4.986158 36 H 3.346374 3.002515 5.341555 4.127430 3.841759 37 H 4.527594 4.630255 4.292875 5.488958 5.573518 38 H 4.015537 2.894286 4.927320 5.069419 4.213947 39 H 3.351865 1.084159 6.604580 3.866801 2.148072 40 H 2.152415 3.866084 8.651066 1.083437 3.410896 41 H 3.842198 2.165422 8.916067 3.400432 1.084122 42 H 3.678003 4.783104 7.100496 4.363717 5.345025 43 H 7.575026 8.328695 2.219536 8.917539 9.582409 44 H 5.764222 4.864289 7.955661 6.325369 5.495635 45 H 9.246279 9.539562 2.743241 10.614531 10.879814 46 H 7.359877 6.621824 2.668354 8.612827 7.978654 47 H 11.252158 11.173849 4.653697 12.618169 12.550605 48 H 9.782851 8.832038 4.627945 11.008853 10.156463 21 22 23 24 25 21 C 0.000000 22 C 6.869221 0.000000 23 C 5.042041 8.846240 0.000000 24 C 7.825717 2.536949 9.798525 0.000000 25 C 2.089285 7.656396 5.592281 7.951592 0.000000 26 C 8.868501 3.024410 11.098646 1.402834 9.068315 27 C 7.995474 3.774081 9.759518 1.402338 7.768249 28 C 9.910172 4.407251 12.203297 2.424247 9.897498 29 C 9.134250 4.955540 10.993678 2.425100 8.716531 30 C 10.034902 5.214613 12.160725 2.800959 9.741185 31 C 11.263403 6.619257 13.430953 4.229295 10.820550 32 H 4.932098 4.210927 4.841159 5.685560 6.023810 33 H 3.200842 3.816803 6.125845 4.660008 3.870310 34 H 2.644445 4.600093 5.107827 6.055859 4.134459 35 H 6.394935 4.865534 5.721205 4.890096 6.515268 36 H 6.131244 5.779526 4.310964 6.390188 6.562164 37 H 6.992759 4.635849 5.928876 5.349542 7.579892 38 H 3.676263 5.656914 5.116429 5.622340 3.138748 39 H 4.675209 7.271783 3.372229 7.416121 4.260402 40 H 5.015154 8.511267 2.162163 9.981677 6.293357 41 H 5.755241 9.428471 2.144667 9.833554 5.508254 42 H 1.081207 6.937098 5.139994 8.214518 3.149089 43 H 7.603683 1.080701 9.817778 2.946610 8.460255 44 H 3.135050 8.475230 6.178999 8.515063 1.081466 45 H 9.016338 2.727504 11.341373 2.164590 9.442759 46 H 7.392593 4.039054 8.855534 2.146412 7.059159 47 H 10.761817 5.067017 13.192940 3.407381 10.809553 48 H 9.464481 5.897579 11.147835 3.408574 8.821614 26 27 28 29 30 26 C 0.000000 27 C 2.414128 0.000000 28 C 1.384428 2.788156 0.000000 29 C 2.789260 1.385303 2.426980 0.000000 30 C 2.411019 2.410226 1.402380 1.401244 0.000000 31 C 3.716372 3.716558 2.451580 2.451491 1.428337 32 H 6.804381 6.139372 8.072161 7.518021 8.388893 33 H 5.732955 4.981191 6.838557 6.219731 7.052842 34 H 7.077937 6.523670 8.300637 7.832045 8.638566 35 H 6.229067 4.675466 7.168441 5.862026 7.015428 36 H 7.685042 6.355440 8.743272 7.595270 8.708529 37 H 6.511011 5.536238 7.606326 6.786650 7.730825 38 H 6.942179 5.287368 7.800386 6.365195 7.553059 39 H 8.801574 7.021572 9.688811 8.097717 9.379923 40 H 11.147704 10.242773 12.385265 11.574028 12.585553 41 H 11.212186 9.488600 12.146632 10.568321 11.858032 42 H 9.188946 8.544495 10.310718 9.738955 10.565632 43 H 2.916778 4.319854 4.251986 5.319445 5.295215 44 H 9.631044 8.182093 10.348838 9.009630 10.067248 45 H 1.084893 3.403958 2.130203 3.874057 3.387684 46 H 3.392682 1.084143 3.872222 2.146954 3.396719 47 H 2.146336 3.872851 1.084705 3.409553 2.159082 48 H 3.874092 2.147990 3.409694 1.084840 2.157903 31 32 33 34 35 31 C 0.000000 32 H 9.788863 0.000000 33 H 8.371217 3.255163 0.000000 34 H 10.001016 2.600010 1.779332 0.000000 35 H 8.256589 3.058780 4.262443 4.741648 0.000000 36 H 9.987068 2.496995 4.715534 4.522060 1.776237 37 H 9.038775 2.474503 4.855748 4.871000 1.774227 38 H 8.721834 4.031714 2.595563 3.460845 3.485356 39 H 10.528934 4.316325 4.525154 4.583318 3.535035 40 H 13.943175 4.492577 6.144370 4.648106 6.435057 41 H 13.002554 5.802785 6.596409 6.118006 5.547879 42 H 11.840225 4.892847 3.583933 2.543544 6.827999 43 H 6.629120 5.143810 4.654083 5.379469 5.922863 44 H 11.050194 6.955313 4.764693 5.186662 7.110322 45 H 4.579795 6.835696 5.916227 7.082708 6.699107 46 H 4.595488 5.573034 4.512730 6.029627 3.809671 47 H 2.674572 8.949345 7.717057 9.132843 8.190641 48 H 2.674509 8.047894 6.723384 8.365716 6.074418 36 37 38 39 40 36 H 0.000000 37 H 1.772493 0.000000 38 H 3.984565 4.816867 0.000000 39 H 3.162876 4.703310 2.408170 0.000000 40 H 4.930047 6.133402 6.047950 4.950147 0.000000 41 H 4.513734 6.281268 4.763094 2.498938 4.299224 42 H 6.394870 7.166405 4.506756 5.345640 4.654982 43 H 6.815842 5.598129 6.649873 8.331914 9.351563 44 H 7.245801 8.326041 3.662275 4.642205 7.109145 45 H 7.999499 6.731598 7.456330 9.303325 11.182847 46 H 5.519760 4.915622 4.394011 6.008562 9.489265 47 H 9.731140 8.524169 8.824424 10.744241 13.286325 48 H 7.837934 7.193699 6.464843 8.076640 11.918167 41 42 43 44 45 41 H 0.000000 42 H 6.219873 0.000000 43 H 10.473582 7.599196 0.000000 44 H 5.770424 4.166381 9.281253 0.000000 45 H 11.648925 9.214333 2.253063 10.087979 0.000000 46 H 8.472095 8.005033 4.791905 7.447889 4.296639 47 H 13.196470 11.115029 4.700197 11.267944 2.452665 48 H 10.514080 10.157823 6.341602 8.996894 4.958863 46 47 48 46 H 0.000000 47 H 4.956924 0.000000 48 H 2.479973 4.305270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757525 0.0624449 0.0596356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6841589771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000013 -0.000066 0.000048 Rot= 1.000000 -0.000042 -0.000005 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3527 229. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2540 2084. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094202 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 -0.000025941 0.000001952 -0.000050636 2 9 -0.000003584 0.000000550 -0.000012461 3 9 -0.000007721 0.000000185 0.000003657 4 8 0.000038751 -0.000008595 -0.000013353 5 7 0.000004590 0.000009268 0.000042571 6 7 0.000028775 0.000011957 0.000001943 7 7 0.000015479 0.000006202 -0.000011791 8 7 0.000014244 -0.000018414 -0.000017311 9 7 -0.000014859 -0.000001583 0.000004294 10 6 -0.000006444 -0.000030049 0.000034656 11 6 -0.000004753 0.000007789 -0.000014279 12 6 -0.000007197 0.000003995 -0.000012176 13 6 -0.000011259 0.000014732 -0.000066800 14 6 0.000000352 -0.000012350 -0.000017035 15 6 -0.000000679 -0.000013056 0.000059317 16 6 -0.000020352 -0.000017457 0.000048603 17 6 0.000015802 0.000003231 0.000021167 18 6 -0.000041815 -0.000006580 -0.000022129 19 6 0.000016523 0.000002884 0.000012501 20 6 -0.000032372 -0.000008080 0.000010380 21 6 0.000001584 -0.000019640 -0.000007157 22 6 0.000027858 -0.000002867 0.000019420 23 6 0.000022737 0.000014215 -0.000028752 24 6 0.000016995 -0.000000324 0.000001277 25 6 -0.000029258 0.000018045 0.000030384 26 6 0.000015078 0.000007319 -0.000007495 27 6 -0.000005952 0.000003029 -0.000021843 28 6 -0.000024181 -0.000011037 0.000013137 29 6 0.000002720 -0.000003000 0.000017653 30 6 0.000004270 0.000006665 -0.000017808 31 6 0.000012875 0.000005713 -0.000006516 32 1 0.000009695 -0.000003413 0.000001141 33 1 0.000000580 -0.000003390 -0.000001761 34 1 -0.000000824 0.000000578 0.000003704 35 1 -0.000002028 0.000004834 0.000001402 36 1 -0.000000812 0.000006449 -0.000000943 37 1 -0.000004303 0.000002150 -0.000003999 38 1 -0.000017510 0.000014811 -0.000000686 39 1 0.000005061 0.000002548 0.000004234 40 1 -0.000001934 -0.000002981 -0.000000218 41 1 -0.000000982 0.000004218 0.000000301 42 1 -0.000000735 0.000012033 0.000010721 43 1 0.000004671 -0.000005888 -0.000006788 44 1 0.000001796 0.000000408 0.000004781 45 1 0.000000273 -0.000002484 0.000001590 46 1 0.000002719 0.000002022 0.000000830 47 1 0.000004844 -0.000001077 -0.000000657 48 1 -0.000002776 0.000004483 -0.000007066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066800 RMS 0.000016361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042009 RMS 0.000007439 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= -7.03D-08 DEPred=-5.53D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.35D-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 0.00267 0.00369 0.00461 0.00727 Eigenvalues --- 0.00803 0.01006 0.01293 0.01507 0.01641 Eigenvalues --- 0.01731 0.01799 0.01991 0.02059 0.02072 Eigenvalues --- 0.02103 0.02136 0.02143 0.02174 0.02180 Eigenvalues --- 0.02181 0.02189 0.02211 0.02215 0.02232 Eigenvalues --- 0.02241 0.02245 0.02269 0.02276 0.02285 Eigenvalues --- 0.02410 0.02514 0.02550 0.02773 0.02900 Eigenvalues --- 0.03880 0.04782 0.04914 0.04993 0.05434 Eigenvalues --- 0.05621 0.05700 0.05870 0.05958 0.06391 Eigenvalues --- 0.06801 0.08070 0.08861 0.09384 0.12841 Eigenvalues --- 0.14706 0.15919 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16030 0.16097 0.16170 0.16787 0.16988 Eigenvalues --- 0.17795 0.18981 0.19803 0.22011 0.22331 Eigenvalues --- 0.22692 0.23124 0.23562 0.23764 0.24068 Eigenvalues --- 0.24329 0.24720 0.24879 0.24993 0.25011 Eigenvalues --- 0.25046 0.25244 0.25606 0.25950 0.26226 Eigenvalues --- 0.26790 0.27912 0.28978 0.29537 0.30809 Eigenvalues --- 0.32085 0.33102 0.33747 0.34435 0.34467 Eigenvalues --- 0.34500 0.34691 0.34788 0.34872 0.35091 Eigenvalues --- 0.35374 0.35405 0.35418 0.35487 0.35493 Eigenvalues --- 0.35554 0.35628 0.35845 0.35938 0.36091 Eigenvalues --- 0.36874 0.41246 0.41690 0.42380 0.42799 Eigenvalues --- 0.42945 0.43498 0.45187 0.45470 0.46452 Eigenvalues --- 0.46741 0.47026 0.47538 0.47642 0.47757 Eigenvalues --- 0.48408 0.48564 0.49280 0.52128 0.53015 Eigenvalues --- 0.53233 0.55743 0.56222 0.57539 0.61693 Eigenvalues --- 0.63265 0.67656 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.85219053D-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: 1.61440 0.20788 -0.82227 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00234638 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000411 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 3.30165 -0.00004 0.00006 -0.00016 -0.00010 3.30155 R2 3.23251 0.00002 -0.00005 0.00005 -0.00000 3.23251 R3 2.55183 -0.00001 0.00003 -0.00004 -0.00002 2.55181 R4 2.53087 0.00001 0.00003 0.00002 0.00005 2.53092 R5 2.65393 0.00003 -0.00004 0.00007 0.00003 2.65396 R6 1.84542 0.00002 -0.00001 0.00002 0.00002 1.84544 R7 2.55022 0.00002 -0.00001 0.00004 0.00004 2.55026 R8 2.73660 0.00000 0.00002 0.00001 0.00003 2.73663 R9 2.53382 -0.00001 -0.00002 -0.00002 -0.00004 2.53378 R10 2.45360 0.00002 -0.00004 0.00004 -0.00000 2.45359 R11 2.60116 -0.00002 0.00004 -0.00005 -0.00001 2.60115 R12 2.49962 0.00001 -0.00002 0.00002 0.00000 2.49962 R13 2.50123 -0.00001 0.00001 0.00001 0.00001 2.50124 R14 2.55606 -0.00003 0.00001 -0.00004 -0.00003 2.55603 R15 2.19712 -0.00002 -0.00001 -0.00001 -0.00002 2.19711 R16 2.94788 -0.00000 -0.00005 -0.00003 -0.00007 2.94781 R17 2.92109 0.00001 -0.00003 0.00001 -0.00002 2.92107 R18 2.89769 0.00002 -0.00003 0.00003 0.00001 2.89769 R19 2.89047 0.00001 -0.00001 0.00002 0.00001 2.89048 R20 2.84338 0.00001 -0.00003 0.00003 0.00000 2.84338 R21 2.06800 -0.00000 0.00001 -0.00000 0.00001 2.06801 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05970 0.00000 0.00002 0.00000 0.00002 2.05972 R24 2.63639 0.00003 -0.00005 0.00007 0.00002 2.63641 R25 2.63864 -0.00002 0.00002 -0.00006 -0.00004 2.63860 R26 2.06172 -0.00000 0.00000 -0.00001 -0.00001 2.06171 R27 2.06546 -0.00000 0.00002 -0.00001 0.00001 2.06548 R28 2.06553 -0.00000 0.00001 -0.00001 0.00001 2.06554 R29 2.61661 -0.00001 0.00005 -0.00003 0.00002 2.61663 R30 2.62886 0.00002 -0.00002 0.00004 0.00002 2.62888 R31 2.04876 0.00000 -0.00000 0.00001 0.00000 2.04876 R32 2.59442 0.00001 -0.00000 0.00002 0.00002 2.59444 R33 2.77700 0.00001 -0.00002 0.00003 0.00001 2.77701 R34 2.62009 0.00001 -0.00006 0.00003 -0.00003 2.62007 R35 2.04740 0.00000 -0.00001 0.00000 -0.00000 2.04740 R36 2.61860 -0.00002 0.00003 -0.00005 -0.00002 2.61858 R37 2.04869 0.00000 -0.00001 -0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00001 0.00000 0.00001 2.04319 R39 2.04223 -0.00000 -0.00001 -0.00001 -0.00002 2.04221 R40 2.65097 0.00000 0.00000 0.00001 0.00001 2.65098 R41 2.65003 0.00001 -0.00003 0.00001 -0.00002 2.65001 R42 2.04367 0.00000 -0.00000 0.00001 0.00001 2.04368 R43 2.61619 -0.00002 0.00001 -0.00002 -0.00002 2.61617 R44 2.05015 0.00000 0.00001 0.00000 0.00002 2.05017 R45 2.61784 -0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04873 -0.00000 0.00001 -0.00001 0.00000 2.04873 R47 2.65011 0.00001 -0.00003 0.00002 -0.00001 2.65010 R48 2.04979 0.00000 -0.00000 0.00001 0.00000 2.04980 R49 2.64797 -0.00000 -0.00002 -0.00001 -0.00003 2.64794 R50 2.05005 0.00001 -0.00001 0.00001 0.00000 2.05005 R51 2.69916 -0.00000 0.00003 -0.00001 0.00003 2.69919 A1 1.56373 0.00001 -0.00002 0.00004 0.00002 1.56374 A2 1.86935 -0.00001 0.00019 -0.00014 0.00005 1.86940 A3 2.09769 0.00000 -0.00009 0.00003 -0.00005 2.09764 A4 1.91097 -0.00001 -0.00001 -0.00000 -0.00001 1.91096 A5 2.27385 0.00000 0.00010 -0.00004 0.00006 2.27391 A6 1.95558 -0.00000 0.00004 -0.00002 0.00002 1.95559 A7 1.79356 -0.00001 0.00002 0.00000 0.00002 1.79359 A8 1.79145 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 1.93162 0.00000 -0.00004 0.00001 -0.00003 1.93159 A12 1.91946 0.00001 -0.00004 0.00009 0.00005 1.91951 A13 1.90852 0.00000 -0.00003 0.00007 0.00004 1.90856 A14 1.92480 -0.00001 -0.00008 -0.00000 -0.00008 1.92472 A15 1.94175 -0.00001 -0.00003 -0.00002 -0.00005 1.94170 A16 1.96951 -0.00000 0.00007 -0.00001 0.00006 1.96957 A17 1.85533 0.00001 0.00003 0.00004 0.00007 1.85540 A18 1.92020 0.00001 0.00002 0.00005 0.00007 1.92026 A19 1.90046 0.00000 -0.00005 -0.00001 -0.00006 1.90040 A20 1.87307 -0.00001 -0.00005 -0.00005 -0.00010 1.87297 A21 1.94425 0.00002 0.00003 0.00001 0.00004 1.94430 A22 1.89322 -0.00000 -0.00007 0.00003 -0.00004 1.89318 A23 1.87763 -0.00001 0.00005 -0.00004 0.00001 1.87764 A24 1.89627 -0.00001 0.00008 -0.00002 0.00006 1.89633 A25 1.94579 -0.00000 -0.00007 0.00002 -0.00005 1.94574 A26 1.90573 0.00000 -0.00002 0.00001 -0.00001 1.90572 A27 2.14699 -0.00002 0.00003 -0.00007 -0.00005 2.14694 A28 2.10637 0.00001 -0.00002 0.00003 0.00002 2.10639 A29 2.02982 0.00001 -0.00001 0.00004 0.00003 2.02985 A30 1.92523 -0.00000 0.00000 -0.00001 -0.00001 1.92522 A31 1.93077 -0.00001 0.00003 -0.00005 -0.00002 1.93075 A32 1.92001 0.00000 0.00003 0.00001 0.00004 1.92005 A33 1.89957 0.00000 -0.00002 0.00001 -0.00001 1.89956 A34 1.89637 0.00000 -0.00003 0.00004 0.00000 1.89637 A35 1.89113 0.00000 -0.00001 0.00001 0.00000 1.89113 A36 1.98255 0.00000 -0.00001 0.00002 0.00001 1.98255 A37 2.10928 -0.00000 -0.00011 0.00001 -0.00010 2.10918 A38 2.19105 -0.00000 0.00013 -0.00003 0.00010 2.19115 A39 2.08242 0.00001 -0.00000 0.00002 0.00001 2.08243 A40 2.04276 0.00001 -0.00002 0.00003 0.00001 2.04277 A41 2.15800 -0.00001 0.00002 -0.00005 -0.00003 2.15798 A42 2.13399 -0.00000 -0.00001 -0.00000 -0.00001 2.13397 A43 2.05655 -0.00001 -0.00001 -0.00001 -0.00001 2.05654 A44 2.09262 0.00001 0.00002 0.00001 0.00003 2.09264 A45 2.00071 0.00001 -0.00006 0.00003 -0.00003 2.00068 A46 2.07721 0.00000 -0.00003 0.00000 -0.00003 2.07718 A47 2.20526 -0.00001 0.00010 -0.00004 0.00006 2.20532 A48 2.04862 0.00000 -0.00002 0.00001 -0.00001 2.04861 A49 2.11049 0.00000 -0.00006 0.00002 -0.00004 2.11045 A50 2.12408 -0.00000 0.00008 -0.00003 0.00005 2.12413 A51 2.06656 -0.00000 0.00001 -0.00002 -0.00001 2.06655 A52 2.12153 0.00000 -0.00001 0.00000 -0.00001 2.12152 A53 2.09510 0.00000 -0.00000 0.00002 0.00002 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-3.06544 -0.00000 -0.00039 0.00026 -0.00013 -3.06557 D43 1.13323 -0.00000 -0.00037 0.00023 -0.00014 1.13309 D44 -0.96773 -0.00000 -0.00035 0.00022 -0.00013 -0.96786 D45 -0.95922 0.00000 -0.00050 0.00040 -0.00010 -0.95932 D46 -3.04374 0.00000 -0.00048 0.00037 -0.00011 -3.04385 D47 1.13849 0.00000 -0.00047 0.00036 -0.00010 1.13839 D48 -3.09550 0.00000 -0.00042 0.00034 -0.00008 -3.09557 D49 0.05047 -0.00000 -0.00051 0.00029 -0.00022 0.05025 D50 1.12699 0.00001 -0.00045 0.00037 -0.00008 1.12691 D51 -2.01023 0.00001 -0.00054 0.00032 -0.00022 -2.01045 D52 -0.98577 -0.00000 -0.00033 0.00022 -0.00012 -0.98589 D53 2.16020 -0.00000 -0.00043 0.00017 -0.00026 2.15994 D54 1.12591 -0.00000 -0.00029 0.00027 -0.00002 1.12589 D55 -0.97676 0.00000 -0.00029 0.00031 0.00002 -0.97674 D56 -3.06552 0.00000 -0.00031 0.00031 0.00000 -3.06552 D57 -1.06986 -0.00000 -0.00038 0.00026 -0.00011 -1.06998 D58 3.11065 0.00000 -0.00037 0.00029 -0.00007 3.11058 D59 1.02189 0.00000 -0.00039 0.00030 -0.00009 1.02180 D60 -3.11813 0.00000 -0.00030 0.00030 -0.00000 -3.11813 D61 1.06239 0.00000 -0.00029 0.00033 0.00004 1.06243 D62 -1.02637 0.00000 -0.00032 0.00034 0.00002 -1.02635 D63 1.92189 0.00000 0.00067 -0.00022 0.00046 1.92235 D64 -1.24804 0.00000 0.00067 -0.00013 0.00054 -1.24750 D65 -2.18137 -0.00000 0.00070 -0.00021 0.00049 -2.18088 D66 0.93188 -0.00000 0.00070 -0.00012 0.00058 0.93245 D67 -0.11616 -0.00000 0.00063 -0.00023 0.00040 -0.11575 D68 2.99709 0.00000 0.00062 -0.00014 0.00049 2.99758 D69 -0.00134 -0.00000 -0.00003 -0.00006 -0.00010 -0.00144 D70 3.14116 -0.00000 -0.00003 -0.00009 -0.00012 3.14104 D71 3.13606 0.00000 0.00006 -0.00002 0.00004 3.13609 D72 -0.00462 -0.00000 0.00005 -0.00004 0.00001 -0.00461 D73 3.14130 0.00000 0.00004 0.00006 0.00010 3.14140 D74 0.00804 0.00000 0.00002 0.00009 0.00011 0.00815 D75 0.00380 0.00000 -0.00005 0.00002 -0.00003 0.00377 D76 -3.12946 0.00000 -0.00006 0.00005 -0.00002 -3.12948 D77 -3.13861 -0.00000 -0.00003 0.00001 -0.00002 -3.13864 D78 0.00302 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0.00000 -0.00003 0.00003 0.00001 -3.14014 D97 3.14081 -0.00000 0.00001 -0.00004 -0.00003 3.14078 D98 -0.00221 -0.00000 0.00001 -0.00003 -0.00002 -0.00223 D99 -0.00210 -0.00000 0.00003 -0.00003 0.00000 -0.00210 D100 3.13806 -0.00000 0.00003 -0.00001 0.00002 3.13808 D101 -3.13741 -0.00000 -0.00021 0.00000 -0.00021 -3.13762 D102 0.01044 -0.00000 -0.00049 -0.00001 -0.00051 0.00994 D103 0.00384 -0.00000 -0.00024 -0.00001 -0.00025 0.00359 D104 -3.13149 -0.00000 -0.00052 -0.00003 -0.00055 -3.13203 D105 3.13824 0.00000 0.00016 -0.00000 0.00016 3.13840 D106 -0.00153 -0.00000 0.00013 -0.00001 0.00012 -0.00141 D107 -0.00302 0.00000 0.00019 0.00001 0.00020 -0.00282 D108 3.14039 0.00000 0.00016 0.00000 0.00016 3.14055 D109 -0.00204 0.00000 0.00012 0.00001 0.00013 -0.00191 D110 -3.14060 -0.00000 -0.00003 -0.00001 -0.00003 -3.14063 D111 3.13339 0.00000 0.00040 0.00002 0.00042 3.13381 D112 -0.00517 0.00000 0.00025 0.00001 0.00026 -0.00491 D113 0.00041 -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 3.14017 D116 -0.00028 -0.00000 -0.00004 -0.00000 -0.00004 -0.00032 D117 -0.00064 -0.00000 0.00004 0.00000 0.00004 -0.00059 D118 -3.14104 -0.00000 -0.00003 -0.00001 -0.00004 -3.14108 D119 3.13793 0.00000 0.00019 0.00001 0.00020 3.13814 D120 -0.00247 0.00000 0.00012 0.00000 0.00012 -0.00235 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 -0.00089 0.00000 0.00002 0.00001 0.00004 -0.00086 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.015098 0.000006 NO RMS Displacement 0.002346 0.000004 NO Predicted change in Energy=-7.762279D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751138 -1.696045 2.570391 2 9 0 -3.565530 -1.124722 1.733717 3 9 0 -6.998041 -1.099194 -1.440719 4 8 0 -0.862925 0.285024 -1.252507 5 7 0 -2.131908 2.034891 0.728127 6 7 0 1.549717 -1.021675 0.233425 7 7 0 -1.827744 2.735487 -0.384487 8 7 0 -3.508102 3.735741 0.733668 9 7 0 8.650129 0.932141 -1.676714 10 6 0 -1.553982 -0.210446 -0.134770 11 6 0 -0.885096 -1.561916 0.264548 12 6 0 -1.432417 0.802477 1.026522 13 6 0 -3.029133 -0.454523 -0.474844 14 6 0 -0.803487 -2.514277 -0.929587 15 6 0 0.478872 -1.381248 0.873586 16 6 0 -3.962537 -0.895673 0.463521 17 6 0 -3.506046 -0.244166 -1.770191 18 6 0 2.650556 -0.966500 1.057913 19 6 0 -5.297299 -1.119639 0.171057 20 6 0 -4.837130 -0.455380 -2.114994 21 6 0 -3.135173 2.641683 1.378554 22 6 0 2.402820 -1.300640 2.366302 23 6 0 -5.711692 -0.890089 -1.131984 24 6 0 3.946209 -0.566983 0.491180 25 6 0 -2.682943 3.743518 -0.338041 26 6 0 5.122431 -0.581610 1.255541 27 6 0 4.017026 -0.158538 -0.848475 28 6 0 6.332581 -0.196923 0.704026 29 6 0 5.222231 0.227780 -1.411792 30 6 0 6.389249 0.211394 -0.636390 31 6 0 7.635559 0.608600 -1.210083 32 1 0 -1.527152 -2.008111 1.030227 33 1 0 -0.375015 1.032892 1.180168 34 1 0 -1.849847 0.402414 1.950486 35 1 0 -0.148530 -2.102029 -1.698605 36 1 0 -1.794664 -2.677276 -1.360467 37 1 0 -0.403615 -3.480334 -0.610902 38 1 0 -1.062540 1.238988 -1.314024 39 1 0 -2.799123 0.087834 -2.522147 40 1 0 -5.985077 -1.460799 0.935519 41 1 0 -5.194876 -0.289034 -3.124776 42 1 0 -3.549266 2.262160 2.302408 43 1 0 3.085539 -1.332608 3.203422 44 1 0 -2.702368 4.506798 -1.103939 45 1 0 5.099851 -0.901302 2.292025 46 1 0 3.108601 -0.147905 -1.440098 47 1 0 7.236277 -0.212839 1.303752 48 1 0 5.266072 0.543419 -2.448774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433966 0.000000 3 F 8.746143 4.675450 0.000000 4 O 4.598302 4.267199 6.292148 0.000000 5 N 5.062191 3.612428 6.181071 2.931768 0.000000 6 N 2.560061 5.331720 8.710507 3.120304 4.810581 7 N 5.917804 4.733698 6.523218 2.772922 1.349541 8 N 7.142757 4.962610 6.346987 4.780094 2.187882 9 N 9.345550 12.848504 15.781231 9.544470 11.101876 10 C 3.852074 2.893695 5.668612 1.404416 2.473889 11 C 2.830576 3.087770 6.363187 2.390217 3.834902 12 C 3.659789 2.960471 6.378072 2.405421 1.448162 13 C 5.010517 2.369521 4.135305 2.417467 2.906774 14 C 3.916147 4.080801 6.374654 2.818492 5.020722 15 C 1.747104 4.142803 7.831973 3.016149 4.302016 16 C 5.224771 1.350362 3.589127 3.734486 3.465462 17 C 6.250777 3.613349 3.610216 2.744836 3.650198 18 C 2.535274 6.254716 9.967758 4.387357 5.655888 19 C 6.532430 2.332586 2.343238 4.864492 4.503453 20 C 7.397352 4.108231 2.353440 4.133568 4.647904 21 C 5.944726 3.807513 6.071591 4.199931 1.340817 22 C 1.710571 6.004358 10.144466 5.125934 5.862862 23 C 7.491683 3.587939 1.339304 4.990587 4.983009 24 C 3.975723 7.634212 11.126190 5.185955 6.615845 25 C 7.059797 5.363852 6.579350 4.013713 2.088004 26 C 4.698829 8.718044 12.427532 6.547201 7.729791 27 C 4.971780 8.068233 11.071011 4.916697 6.716115 28 C 6.073153 9.994683 13.532166 7.472323 8.753808 29 C 6.288843 9.431236 12.292141 6.087509 7.869451 30 C 6.760922 10.319895 13.475316 7.278671 8.820270 31 C 8.185268 11.710455 14.734721 8.504747 10.059541 32 H 2.767687 2.330292 6.071436 3.303111 4.099130 33 H 3.263132 3.891156 7.435006 2.591384 2.072443 34 H 3.398961 2.307098 6.344998 3.353648 2.058811 35 H 4.381615 4.940835 6.927336 2.531281 5.190079 36 H 4.784931 3.888491 5.438007 3.107251 5.165315 37 H 3.825933 4.587358 7.060090 3.847148 5.932765 38 H 5.195433 4.597914 6.380699 0.976565 2.438727 39 H 6.459143 4.491108 4.495491 2.323733 3.847140 40 H 6.935758 2.569879 2.608325 5.837105 5.206705 41 H 8.352825 5.192118 2.596885 4.754023 5.443093 42 H 5.850870 3.434333 6.099488 4.874722 2.130473 43 H 2.445863 6.814688 11.104104 6.169474 6.684975 44 H 7.993914 6.364853 7.070600 4.607493 3.129251 45 H 4.429493 8.686222 12.662209 7.037455 7.960235 46 H 4.902896 7.454616 10.151314 3.999455 6.076902 47 H 6.772097 10.848752 14.523552 8.507608 9.651245 48 H 7.112794 9.913280 12.414621 6.249994 8.188241 6 7 8 9 10 6 N 0.000000 7 N 5.089727 0.000000 8 N 6.961665 2.252639 0.000000 9 N 7.608014 10.710169 12.707977 0.000000 10 C 3.229025 2.969145 4.488336 10.383014 0.000000 11 C 2.494221 4.447191 5.930043 10.045363 1.559915 12 C 3.584642 2.425646 3.605311 10.439446 1.545765 13 C 4.667887 3.409936 4.387280 11.822542 1.533393 14 C 3.019607 5.376454 7.010284 10.089938 2.550022 15 C 1.298386 4.883721 6.488383 8.867087 2.553440 16 C 5.518493 4.296717 4.661489 12.922881 2.574612 17 C 5.493608 3.689878 4.702018 12.213313 2.546820 18 C 1.376471 5.986685 7.755338 6.861333 4.435341 19 C 6.848001 5.216171 5.205043 14.218116 3.864270 20 C 6.828439 4.715155 5.238959 13.565525 3.841919 21 C 6.056376 2.196925 1.323600 12.294329 3.595129 22 C 2.314038 6.461798 7.935340 7.769179 4.806263 23 C 7.389839 5.365501 5.452960 14.487207 4.329308 24 C 2.452827 6.709071 8.610400 5.392031 5.547165 25 C 6.399144 1.322744 1.352593 11.753060 4.117002 26 C 3.742013 7.873865 9.664262 4.830550 6.829730 27 C 2.828980 6.538501 8.619520 4.831274 5.616778 28 C 4.876215 8.739268 10.597442 3.509093 7.931056 29 C 4.213696 7.552886 9.650258 3.509529 6.909405 30 C 5.069330 8.599621 10.595076 2.591009 7.970225 31 C 6.463667 9.734442 11.736198 1.162659 9.288422 32 H 3.327923 4.959183 6.083087 10.933876 2.142321 33 H 2.970212 2.730824 4.161850 9.467056 2.159841 34 H 4.066124 3.300881 3.916825 11.121452 2.193496 35 H 2.789972 5.286607 7.161161 9.307152 2.828243 36 H 4.057879 5.500148 6.960464 11.055388 2.765051 37 H 3.251676 6.380896 7.969783 10.127990 3.498887 38 H 3.785378 1.920699 4.050628 9.724281 1.932101 39 H 5.266555 3.538817 4.940669 11.511429 2.709044 40 H 7.580164 6.052657 5.760224 15.057861 4.726892 41 H 7.569928 5.290981 5.825085 13.973987 4.711944 42 H 6.408111 3.226001 2.152692 12.900683 4.004344 43 H 3.358022 7.318664 8.675479 7.740121 5.824769 44 H 7.101604 2.102408 2.149543 11.915764 4.950805 45 H 4.105579 8.269312 9.900883 5.631773 7.116186 46 H 2.448321 5.813412 7.974254 5.650754 4.842259 47 H 5.842669 9.679837 11.461150 3.491866 8.907188 48 H 4.843037 7.706404 9.864329 3.492710 7.241275 11 12 13 14 15 11 C 0.000000 12 C 2.543722 0.000000 13 C 2.523869 2.526589 0.000000 14 C 1.529578 3.901638 3.066411 0.000000 15 C 1.504651 2.906041 3.870812 2.485887 0.000000 16 C 3.155015 3.098740 1.395129 3.813165 4.486653 17 C 3.570155 3.635520 1.396288 3.628201 4.915494 18 C 3.672163 4.449825 5.905111 4.275065 2.218604 19 C 4.435300 4.400416 2.450335 4.832265 5.824615 20 C 4.743967 4.800354 2.441095 4.681295 6.168365 21 C 4.896335 2.531003 3.610100 6.111317 5.431416 22 C 3.911013 4.574621 6.188226 4.755650 2.436447 23 C 5.069289 5.082925 2.796010 5.173918 6.525843 24 C 4.937890 5.575987 7.042815 5.326363 3.582134 25 C 5.634093 3.474992 4.214513 6.560662 6.142340 26 C 6.167126 6.703296 8.334169 6.605035 4.727362 27 C 5.219108 5.842568 7.062263 5.365951 4.120564 28 C 7.358750 7.835688 9.439163 7.678691 5.974721 29 C 6.581228 7.110555 8.332371 6.637821 5.505576 30 C 7.541380 8.018299 9.443276 7.697447 6.304688 31 C 8.915561 9.341744 10.742740 9.002695 7.714877 32 H 1.094345 2.812187 2.633405 2.149597 2.107516 33 H 2.798494 1.093068 3.463497 4.149345 2.578989 34 H 2.762558 1.089957 2.829714 4.230459 3.124756 35 H 2.165230 4.184595 3.536911 1.091011 2.743961 36 H 2.170718 4.235283 2.692373 1.093004 3.440879 37 H 2.162999 4.699156 4.008414 1.093034 2.718207 38 H 3.220007 2.409463 2.727580 3.781785 3.745294 39 H 3.761762 3.869322 2.130377 3.645517 4.943123 40 H 5.144924 5.085019 3.426269 5.606899 6.464736 41 H 5.628672 5.707956 3.426363 5.390256 7.026467 42 H 5.086672 2.870472 3.919698 6.387444 5.616213 43 H 4.945251 5.450634 7.189568 5.796778 3.496458 44 H 6.481090 4.457985 5.011711 7.275413 6.978537 45 H 6.353476 6.868398 8.598579 6.915914 4.857547 46 H 4.566712 5.254359 6.220733 4.600519 3.713455 47 H 8.297990 8.732353 10.421154 8.655762 6.871153 48 H 7.044957 7.550798 8.585029 6.963977 6.136750 16 17 18 19 20 16 C 0.000000 17 C 2.371142 0.000000 18 C 6.640130 6.813493 0.000000 19 C 1.384661 2.782712 7.998648 0.000000 20 C 2.758171 1.391145 8.148253 2.424670 0.000000 21 C 3.746291 4.287221 6.826159 4.503374 4.969239 22 C 6.656001 7.289816 1.372918 8.008976 8.556481 23 C 2.367532 2.385247 8.644575 1.386481 1.385691 24 C 7.915622 7.794493 1.469529 9.265547 9.162513 25 C 4.878725 4.316269 7.251150 5.544758 5.042701 26 C 9.124833 9.149838 2.509454 10.489821 10.515193 27 C 8.120230 7.579809 2.480798 9.419119 8.949205 28 C 10.321607 10.145076 3.778200 11.678595 11.522852 29 C 9.441340 8.748371 3.760220 10.722941 10.107024 30 C 10.468757 9.970451 4.270354 11.789785 11.342947 31 C 11.814382 11.188221 5.698684 13.120715 12.550653 32 H 2.736746 3.856147 4.305690 3.967565 4.822795 33 H 4.135609 4.487633 3.628580 5.466313 5.743128 34 H 2.891289 4.123651 4.787927 4.167486 5.117401 35 H 4.547167 3.837928 4.089340 5.565118 4.986762 36 H 3.346747 3.002786 5.341844 4.127984 3.842230 37 H 4.527779 4.630530 4.293282 5.489306 5.573930 38 H 4.015772 2.894573 4.927205 5.069691 4.214257 39 H 3.351870 1.084160 6.605109 3.866811 2.148099 40 H 2.152398 3.866091 8.650634 1.083435 3.410906 41 H 3.842205 2.165424 8.916538 3.400427 1.084118 42 H 3.677527 4.782217 7.100057 4.362893 5.343880 43 H 7.574520 8.328897 2.219562 8.916982 9.582472 44 H 5.764689 4.864303 7.955149 6.325826 5.495694 45 H 9.245017 9.539124 2.743415 10.613525 10.879534 46 H 7.360973 6.623578 2.668326 8.613899 7.980268 47 H 11.251031 11.173522 4.653738 12.617282 12.550450 48 H 9.783643 8.833505 4.627919 11.009727 10.157938 21 22 23 24 25 21 C 0.000000 22 C 6.869274 0.000000 23 C 5.041296 8.846009 0.000000 24 C 7.824892 2.537003 9.798679 0.000000 25 C 2.089318 7.656500 5.592315 7.950704 0.000000 26 C 8.865256 3.024413 11.098363 1.402839 9.064772 27 C 7.997177 3.774235 9.760302 1.402326 7.770210 28 C 9.907120 4.407309 12.203112 2.424257 9.894072 29 C 9.135597 4.955717 10.994480 2.425115 8.718092 30 C 10.033988 5.214788 12.161071 2.801023 9.740102 31 C 11.262465 6.619462 13.431354 4.229373 10.819410 32 H 4.932306 4.210735 4.841023 5.685517 6.024056 33 H 3.200943 3.816890 6.125686 4.659107 3.870270 34 H 2.644521 4.599835 5.107449 6.055046 4.134535 35 H 6.394664 4.865705 5.721768 4.890645 6.514968 36 H 6.131110 5.779516 4.311537 6.390583 6.562087 37 H 6.992741 4.635827 5.929298 5.350063 7.579831 38 H 3.676048 5.657140 5.116710 5.622088 3.138617 39 H 4.674456 7.272208 3.372232 7.416767 4.260029 40 H 5.014838 8.510559 2.162178 9.981322 6.293724 41 H 5.754255 9.428694 2.144665 9.834217 5.507920 42 H 1.081211 6.937216 5.138852 8.213815 3.149112 43 H 7.604103 1.080693 9.817477 2.946725 8.460756 44 H 3.135083 8.475367 6.179257 8.514178 1.081468 45 H 9.011258 2.727446 11.340786 2.164648 9.437345 46 H 7.396709 4.039258 8.856825 2.146404 7.063971 47 H 10.757363 5.067013 13.192474 3.407380 10.804590 48 H 9.467421 5.897772 11.148999 3.408571 8.825116 26 27 28 29 30 26 C 0.000000 27 C 2.414082 0.000000 28 C 1.384419 2.788105 0.000000 29 C 2.789217 1.385311 2.426919 0.000000 30 C 2.411034 2.410243 1.402373 1.401231 0.000000 31 C 3.716411 3.716590 2.451618 2.451502 1.428350 32 H 6.804603 6.139084 8.072312 7.517768 8.388875 33 H 5.730114 4.982461 6.836008 6.220580 7.051951 34 H 7.075586 6.524496 8.298494 7.832605 8.637773 35 H 6.230705 4.674584 7.169859 5.861343 7.015895 36 H 7.686450 6.354676 8.744507 7.594655 8.708911 37 H 6.513324 5.534694 7.608296 6.785402 7.731268 38 H 6.940541 5.288838 7.798859 6.366353 7.552768 39 H 8.801710 7.022946 9.689030 8.099049 9.380700 40 H 11.146844 10.243075 12.384494 11.574321 12.585352 41 H 11.212475 9.489874 12.147036 10.569651 11.858939 42 H 9.185929 8.546147 10.307901 9.740284 10.564860 43 H 2.916705 4.320183 4.252063 5.319817 5.295526 44 H 9.627383 8.184184 10.345242 9.011327 10.066111 45 H 1.084902 3.403961 2.130144 3.874024 3.387662 46 H 3.392651 1.084143 3.872173 2.146944 3.396718 47 H 2.146313 3.872803 1.084707 3.409502 2.159070 48 H 3.874050 2.147979 3.409647 1.084842 2.157893 31 32 33 34 35 31 C 0.000000 32 H 9.788842 0.000000 33 H 8.370341 3.255395 0.000000 34 H 10.000232 2.600316 1.779332 0.000000 35 H 8.257009 3.058748 4.262201 4.741580 0.000000 36 H 9.987427 2.496951 4.715461 4.522162 1.776232 37 H 9.039177 2.474486 4.855714 4.871143 1.774230 38 H 8.721532 4.031753 2.595412 3.460742 3.485070 39 H 10.529734 4.316279 4.525105 4.583070 3.535444 40 H 13.943018 4.492396 6.144196 4.647779 6.435454 41 H 13.003532 5.802713 6.596294 6.117647 5.548560 42 H 11.839433 4.893118 3.584187 2.543723 6.827829 43 H 6.629479 5.143539 4.654522 5.379423 5.922929 44 H 11.048979 6.955562 4.764635 5.186740 7.110014 45 H 4.579779 6.836251 5.911978 7.079169 6.701670 46 H 4.595492 5.572529 4.516155 6.032008 3.807142 47 H 2.674613 8.949609 7.713552 9.129866 8.192592 48 H 2.674522 8.047462 6.725375 8.367178 6.072814 36 37 38 39 40 36 H 0.000000 37 H 1.772503 0.000000 38 H 3.984380 4.816697 0.000000 39 H 3.162953 4.703525 2.408409 0.000000 40 H 4.930612 6.133731 6.048195 4.950154 0.000000 41 H 4.514191 6.281730 4.763389 2.498964 4.299237 42 H 6.394787 7.166501 4.506580 5.344786 4.654244 43 H 6.815688 5.597856 6.650338 8.332410 9.350717 44 H 7.245733 8.325961 3.662205 4.641973 7.109697 45 H 8.001819 6.735468 7.453825 9.303141 11.181627 46 H 5.517795 4.912058 4.397475 6.010625 9.490113 47 H 9.732903 8.527038 8.822184 10.744169 13.285225 48 H 7.836535 7.191225 6.467056 8.078386 11.918838 41 42 43 44 45 41 H 0.000000 42 H 6.218596 0.000000 43 H 10.473796 7.599659 0.000000 44 H 5.770302 4.166394 9.281804 0.000000 45 H 11.648949 9.209497 2.252581 10.082397 0.000000 46 H 8.473830 8.008868 4.792321 7.452960 4.296676 47 H 13.196637 11.110845 4.700133 11.262708 2.452546 48 H 10.515769 10.160610 6.342043 9.000721 4.958832 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.479926 4.305239 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757684 0.0624477 0.0596361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6945437285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000018 -0.000135 0.000079 Rot= 1.000000 -0.000091 -0.000009 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 589. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75094212 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016426 -0.000002603 -0.000029262 2 9 -0.000003942 -0.000001345 -0.000008542 3 9 0.000010329 0.000002124 0.000007660 4 8 0.000040641 -0.000001993 -0.000003354 5 7 0.000029528 0.000005094 0.000019135 6 7 0.000022218 0.000009309 -0.000009799 7 7 0.000022789 -0.000006963 -0.000016231 8 7 0.000006861 -0.000001362 0.000006902 9 7 0.000000446 0.000001607 -0.000010133 10 6 -0.000013952 -0.000006315 0.000016607 11 6 -0.000004539 -0.000011648 -0.000008873 12 6 -0.000005641 0.000011933 0.000009016 13 6 -0.000006562 0.000010409 -0.000045193 14 6 0.000002549 -0.000013039 -0.000018696 15 6 -0.000004145 -0.000008158 0.000046575 16 6 -0.000032523 -0.000015725 0.000030498 17 6 0.000005555 -0.000000093 0.000009469 18 6 -0.000037240 -0.000011598 -0.000014745 19 6 0.000036870 0.000001666 0.000029229 20 6 -0.000017068 -0.000002829 0.000009925 21 6 -0.000024116 -0.000008257 -0.000012223 22 6 0.000023289 0.000002188 0.000011905 23 6 -0.000009531 0.000010596 -0.000039447 24 6 0.000017272 0.000001441 0.000006767 25 6 -0.000030403 -0.000002242 0.000036311 26 6 0.000013664 0.000001134 0.000004240 27 6 -0.000001608 0.000009523 -0.000036119 28 6 -0.000007491 -0.000010644 0.000021783 29 6 -0.000006276 -0.000002131 0.000007799 30 6 0.000003588 0.000006798 -0.000029599 31 6 -0.000009692 0.000000820 0.000021796 32 1 0.000007462 0.000004174 -0.000002892 33 1 0.000000433 -0.000006453 -0.000003858 34 1 0.000001649 0.000004764 -0.000001815 35 1 -0.000000105 0.000004314 -0.000000693 36 1 0.000002874 0.000007084 0.000000859 37 1 -0.000005827 0.000004849 -0.000001883 38 1 -0.000020795 0.000006348 -0.000001059 39 1 0.000003645 0.000003193 0.000003645 40 1 -0.000006519 -0.000002930 -0.000002330 41 1 -0.000003180 0.000003731 -0.000001837 42 1 0.000003168 0.000008228 0.000006051 43 1 0.000004036 -0.000006878 -0.000005403 44 1 0.000004187 -0.000002396 0.000005565 45 1 0.000000010 -0.000000003 -0.000003732 46 1 0.000004602 0.000001662 0.000003278 47 1 0.000002989 -0.000001493 -0.000000959 48 1 -0.000003070 0.000004111 -0.000006341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046575 RMS 0.000014362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029895 RMS 0.000006924 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= -9.01D-08 DEPred=-7.76D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.17D-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 --- 0.00038 0.00255 0.00366 0.00465 0.00716 Eigenvalues --- 0.00805 0.00997 0.01293 0.01486 0.01559 Eigenvalues --- 0.01730 0.01800 0.01993 0.01997 0.02063 Eigenvalues --- 0.02073 0.02135 0.02142 0.02174 0.02180 Eigenvalues --- 0.02182 0.02187 0.02211 0.02214 0.02216 Eigenvalues --- 0.02237 0.02246 0.02270 0.02277 0.02285 Eigenvalues --- 0.02413 0.02476 0.02517 0.02811 0.02907 Eigenvalues --- 0.03884 0.04772 0.04899 0.04974 0.05474 Eigenvalues --- 0.05617 0.05696 0.05886 0.05911 0.06464 Eigenvalues --- 0.06837 0.08081 0.09056 0.09424 0.12880 Eigenvalues --- 0.14702 0.15789 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16052 0.16108 0.16207 0.16512 0.16998 Eigenvalues --- 0.17856 0.18978 0.20043 0.22000 0.22222 Eigenvalues --- 0.22642 0.22914 0.23512 0.23844 0.24067 Eigenvalues --- 0.24331 0.24773 0.24954 0.24971 0.25012 Eigenvalues --- 0.25128 0.25282 0.25574 0.26038 0.26251 Eigenvalues --- 0.27145 0.28018 0.28799 0.29443 0.30581 Eigenvalues --- 0.32127 0.33101 0.33807 0.34438 0.34470 Eigenvalues --- 0.34500 0.34674 0.34796 0.34950 0.35175 Eigenvalues --- 0.35403 0.35404 0.35433 0.35484 0.35498 Eigenvalues --- 0.35558 0.35630 0.35843 0.35921 0.36055 Eigenvalues --- 0.37291 0.41423 0.41712 0.42395 0.42763 Eigenvalues --- 0.42939 0.43629 0.45044 0.45463 0.46454 Eigenvalues --- 0.46753 0.46964 0.47512 0.47639 0.47781 Eigenvalues --- 0.48461 0.48568 0.49139 0.52189 0.52888 Eigenvalues --- 0.53645 0.54348 0.56724 0.58181 0.61734 Eigenvalues --- 0.63611 0.70763 1.27445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.48918087D-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: 2.56060 -1.56060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00387370 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00001196 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 3.30155 -0.00002 -0.00016 0.00001 -0.00015 3.30140 R2 3.23251 0.00002 -0.00001 0.00001 0.00001 3.23252 R3 2.55181 -0.00001 -0.00003 -0.00000 -0.00003 2.55178 R4 2.53092 -0.00001 0.00008 -0.00004 0.00004 2.53096 R5 2.65396 0.00002 0.00005 0.00000 0.00005 2.65402 R6 1.84544 0.00001 0.00002 0.00000 0.00003 1.84547 R7 2.55026 0.00000 0.00006 -0.00002 0.00003 2.55030 R8 2.73663 -0.00001 0.00004 -0.00002 0.00002 2.73665 R9 2.53378 0.00001 -0.00006 0.00003 -0.00003 2.53375 R10 2.45359 0.00002 -0.00000 0.00001 0.00001 2.45361 R11 2.60115 -0.00001 -0.00002 -0.00000 -0.00002 2.60113 R12 2.49962 0.00002 0.00000 0.00001 0.00001 2.49963 R13 2.50124 -0.00002 0.00002 -0.00002 0.00000 2.50124 R14 2.55603 -0.00001 -0.00005 0.00000 -0.00004 2.55598 R15 2.19711 0.00000 -0.00003 0.00001 -0.00001 2.19709 R16 2.94781 0.00001 -0.00011 0.00005 -0.00006 2.94775 R17 2.92107 0.00002 -0.00003 0.00002 -0.00000 2.92107 R18 2.89769 0.00002 0.00001 0.00002 0.00003 2.89773 R19 2.89048 0.00001 0.00002 0.00000 0.00002 2.89050 R20 2.84338 0.00001 0.00000 0.00002 0.00002 2.84340 R21 2.06801 -0.00001 0.00002 -0.00001 0.00001 2.06802 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05972 -0.00001 0.00003 -0.00002 0.00001 2.05974 R24 2.63641 0.00003 0.00003 0.00002 0.00005 2.63646 R25 2.63860 -0.00001 -0.00006 0.00001 -0.00005 2.63855 R26 2.06171 -0.00000 -0.00001 -0.00000 -0.00001 2.06170 R27 2.06548 -0.00001 0.00002 -0.00001 0.00001 2.06549 R28 2.06554 -0.00000 0.00001 -0.00001 -0.00000 2.06554 R29 2.61663 -0.00002 0.00003 -0.00004 -0.00000 2.61663 R30 2.62888 0.00001 0.00003 0.00000 0.00004 2.62892 R31 2.04876 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59444 0.00001 0.00003 -0.00000 0.00003 2.59447 R33 2.77701 0.00002 0.00002 0.00002 0.00004 2.77705 R34 2.62007 0.00003 -0.00004 0.00004 0.00000 2.62007 R35 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04740 R36 2.61858 -0.00001 -0.00003 -0.00000 -0.00004 2.61854 R37 2.04869 0.00000 -0.00001 0.00001 -0.00000 2.04868 R38 2.04319 -0.00000 0.00001 -0.00001 0.00001 2.04320 R39 2.04221 -0.00000 -0.00002 0.00000 -0.00002 2.04219 R40 2.65098 0.00001 0.00001 0.00001 0.00002 2.65101 R41 2.65001 0.00002 -0.00003 0.00004 0.00000 2.65001 R42 2.04368 -0.00000 0.00001 -0.00001 0.00000 2.04368 R43 2.61617 -0.00001 -0.00003 -0.00000 -0.00003 2.61614 R44 2.05017 -0.00000 0.00003 -0.00001 0.00002 2.05018 R45 2.61786 -0.00001 0.00002 -0.00002 0.00001 2.61786 R46 2.04873 -0.00001 0.00000 -0.00001 -0.00001 2.04872 R47 2.65010 0.00002 -0.00002 0.00003 0.00001 2.65011 R48 2.04980 0.00000 0.00001 -0.00000 0.00001 2.04981 R49 2.64794 0.00000 -0.00004 0.00001 -0.00003 2.64791 R50 2.05005 0.00001 0.00000 0.00000 0.00001 2.05006 R51 2.69919 -0.00001 0.00004 -0.00003 0.00001 2.69920 A1 1.56374 0.00000 0.00003 -0.00000 0.00002 1.56377 A2 1.86940 -0.00002 0.00007 -0.00009 -0.00002 1.86938 A3 2.09764 0.00000 -0.00008 0.00005 -0.00003 2.09761 A4 1.91096 0.00000 -0.00001 0.00002 0.00000 1.91096 A5 2.27391 -0.00001 0.00009 -0.00007 0.00003 2.27394 A6 1.95559 -0.00000 0.00002 -0.00001 0.00002 1.95561 A7 1.79359 -0.00002 0.00004 -0.00005 -0.00001 1.79358 A8 1.79149 -0.00000 0.00007 -0.00005 0.00003 1.79152 A9 1.87380 -0.00000 0.00000 -0.00003 -0.00003 1.87377 A10 1.90502 -0.00000 0.00005 -0.00005 -0.00001 1.90502 A11 1.93159 0.00000 -0.00005 0.00005 0.00000 1.93159 A12 1.91951 0.00000 0.00008 -0.00001 0.00007 1.91958 A13 1.90856 -0.00000 0.00006 -0.00003 0.00003 1.90859 A14 1.92472 0.00000 -0.00013 0.00007 -0.00006 1.92466 A15 1.94170 -0.00000 -0.00007 0.00002 -0.00005 1.94165 A16 1.96957 -0.00000 0.00009 -0.00002 0.00007 1.96964 A17 1.85540 0.00000 0.00011 -0.00005 0.00005 1.85545 A18 1.92026 0.00000 0.00010 -0.00003 0.00008 1.92034 A19 1.90040 0.00000 -0.00010 0.00004 -0.00005 1.90035 A20 1.87297 -0.00000 -0.00015 0.00004 -0.00011 1.87287 A21 1.94430 0.00000 0.00007 -0.00003 0.00004 1.94433 A22 1.89318 0.00000 -0.00007 0.00006 -0.00000 1.89318 A23 1.87764 -0.00001 0.00001 -0.00004 -0.00003 1.87761 A24 1.89633 -0.00001 0.00009 -0.00005 0.00004 1.89636 A25 1.94574 0.00000 -0.00008 0.00004 -0.00004 1.94570 A26 1.90572 0.00000 -0.00002 0.00002 -0.00000 1.90572 A27 2.14694 -0.00000 -0.00007 -0.00000 -0.00008 2.14687 A28 2.10639 0.00000 0.00003 0.00001 0.00004 2.10643 A29 2.02985 0.00000 0.00005 -0.00001 0.00004 2.02988 A30 1.92522 -0.00000 -0.00002 0.00001 -0.00001 1.92521 A31 1.93075 -0.00001 -0.00003 -0.00001 -0.00004 1.93071 A32 1.92005 -0.00000 0.00006 -0.00003 0.00003 1.92008 A33 1.89956 0.00000 -0.00002 0.00001 -0.00001 1.89955 A34 1.89637 0.00000 0.00001 0.00002 0.00003 1.89640 A35 1.89113 0.00000 0.00000 0.00001 0.00001 1.89114 A36 1.98255 0.00000 0.00001 0.00000 0.00001 1.98256 A37 2.10918 0.00001 -0.00016 0.00006 -0.00009 2.10909 A38 2.19115 -0.00001 0.00015 -0.00007 0.00009 2.19123 A39 2.08243 0.00001 0.00002 -0.00001 0.00001 2.08245 A40 2.04277 0.00000 0.00002 0.00001 0.00003 2.04280 A41 2.15798 -0.00001 -0.00004 0.00000 -0.00004 2.15794 A42 2.13397 0.00000 -0.00002 0.00001 -0.00001 2.13396 A43 2.05654 -0.00001 -0.00002 0.00000 -0.00002 2.05652 A44 2.09264 0.00000 0.00004 -0.00001 0.00003 2.09267 A45 2.00068 0.00001 -0.00005 0.00001 -0.00004 2.00065 A46 2.07718 0.00001 -0.00005 0.00003 -0.00002 2.07717 A47 2.20532 -0.00001 0.00009 -0.00004 0.00006 2.20537 A48 2.04861 0.00000 -0.00001 0.00001 -0.00000 2.04861 A49 2.11045 0.00001 -0.00007 0.00005 -0.00002 2.11043 A50 2.12413 -0.00001 0.00008 -0.00006 0.00002 2.12415 A51 2.06655 -0.00000 -0.00002 -0.00000 -0.00002 2.06653 A52 2.12152 0.00000 -0.00001 0.00001 -0.00000 2.12152 A53 2.09512 0.00000 0.00003 -0.00001 0.00002 2.09514 A54 1.92681 0.00000 -0.00003 0.00002 -0.00001 1.92680 A55 2.14387 0.00000 0.00011 -0.00003 0.00008 2.14395 A56 2.21248 -0.00001 -0.00008 0.00001 -0.00007 2.21241 A57 1.92218 -0.00001 -0.00001 -0.00000 -0.00001 1.92216 A58 2.10684 0.00001 -0.00005 -0.00000 -0.00006 2.10678 A59 2.25417 0.00000 0.00007 0.00000 0.00007 2.25424 A60 2.06901 -0.00001 -0.00002 -0.00001 -0.00003 2.06898 A61 2.08476 0.00000 -0.00002 0.00002 -0.00000 2.08476 A62 2.12941 0.00000 0.00005 -0.00001 0.00003 2.12944 A63 2.12502 -0.00001 0.00012 -0.00003 0.00009 2.12511 A64 2.08533 0.00000 -0.00003 0.00001 -0.00002 2.08531 A65 2.07283 0.00001 -0.00009 0.00002 -0.00006 2.07277 A66 2.00189 0.00002 -0.00007 0.00006 -0.00001 2.00188 A67 2.12305 -0.00001 0.00006 -0.00006 -0.00000 2.12305 A68 2.15824 -0.00000 0.00001 0.00000 0.00001 2.15825 A69 2.10942 -0.00000 0.00003 -0.00001 0.00002 2.10944 A70 2.10154 0.00000 0.00012 0.00000 0.00012 2.10166 A71 2.07221 0.00000 -0.00015 0.00001 -0.00014 2.07207 A72 2.11020 -0.00001 0.00004 -0.00001 0.00003 2.11023 A73 2.07357 0.00000 0.00000 -0.00001 -0.00001 2.07357 A74 2.09942 0.00000 -0.00004 0.00002 -0.00003 2.09939 A75 2.09093 -0.00000 0.00006 -0.00002 0.00005 2.09098 A76 2.09892 0.00000 -0.00004 0.00001 -0.00003 2.09890 A77 2.09332 0.00000 -0.00002 0.00001 -0.00002 2.09331 A78 2.09012 -0.00000 0.00005 -0.00002 0.00003 2.09015 A79 2.10017 -0.00000 -0.00005 0.00001 -0.00004 2.10013 A80 2.09290 0.00000 -0.00000 0.00001 0.00001 2.09291 A81 2.09287 0.00001 -0.00010 0.00003 -0.00006 2.09280 A82 2.09454 -0.00001 0.00007 -0.00003 0.00004 2.09459 A83 2.09578 0.00000 0.00003 -0.00000 0.00002 2.09580 A84 3.14133 0.00002 -0.00023 0.00018 -0.00006 3.14127 A85 3.14128 0.00001 -0.00014 0.00019 0.00005 3.14133 D1 0.00667 0.00000 -0.00004 0.00003 -0.00001 0.00665 D2 3.12317 0.00000 0.00008 0.00002 0.00010 3.12327 D3 -0.00426 -0.00000 0.00014 -0.00001 0.00012 -0.00414 D4 3.13446 0.00000 0.00072 0.00007 0.00078 3.13524 D5 -2.80933 -0.00001 0.00077 -0.00080 -0.00003 -2.80935 D6 -0.72927 -0.00001 0.00089 -0.00086 0.00003 -0.72924 D7 1.39207 -0.00001 0.00073 -0.00078 -0.00004 1.39202 D8 3.10594 -0.00000 -0.00022 0.00025 0.00003 3.10596 D9 -0.00003 0.00000 -0.00006 0.00021 0.00015 0.00012 D10 -0.98502 0.00000 -0.00050 0.00058 0.00008 -0.98494 D11 1.10138 0.00000 -0.00040 0.00054 0.00014 1.10152 D12 -3.12243 0.00000 -0.00045 0.00058 0.00013 -3.12231 D13 2.11254 -0.00000 -0.00071 0.00063 -0.00008 2.11246 D14 -2.08425 -0.00001 -0.00060 0.00059 -0.00001 -2.08426 D15 -0.02487 -0.00001 -0.00066 0.00063 -0.00003 -0.02490 D16 -0.00509 -0.00000 0.00014 -0.00027 -0.00013 -0.00522 D17 -3.13962 0.00000 0.00009 -0.00008 0.00001 -3.13961 D18 -3.10631 0.00000 0.00033 -0.00032 0.00002 -3.10630 D19 0.04234 0.00001 0.00028 -0.00012 0.00016 0.04250 D20 -0.00706 -0.00000 -0.00007 -0.00004 -0.00010 -0.00716 D21 -3.12217 -0.00000 -0.00019 -0.00003 -0.00022 -3.12239 D22 0.00372 -0.00000 0.00018 0.00003 0.00021 0.00393 D23 -3.13523 0.00000 -0.00024 0.00001 -0.00023 -3.13545 D24 0.00519 0.00000 -0.00004 -0.00009 -0.00013 0.00506 D25 -3.14119 -0.00000 0.00003 -0.00006 -0.00003 -3.14122 D26 0.00766 0.00000 -0.00015 0.00020 0.00004 0.00771 D27 -3.14134 -0.00000 -0.00010 -0.00001 -0.00010 -3.14144 D28 -0.00814 -0.00000 0.00012 -0.00006 0.00006 -0.00808 D29 3.13835 -0.00000 0.00005 -0.00009 -0.00004 3.13830 D30 -0.92398 -0.00000 0.00052 -0.00041 0.00011 -0.92387 D31 1.24426 -0.00000 0.00068 -0.00045 0.00022 1.24448 D32 -2.99043 -0.00000 0.00061 -0.00045 0.00016 -2.99027 D33 -2.99471 0.00000 0.00042 -0.00033 0.00009 -2.99462 D34 -0.82648 0.00000 0.00058 -0.00037 0.00021 -0.82626 D35 1.22202 0.00000 0.00051 -0.00036 0.00015 1.22217 D36 1.17252 -0.00000 0.00050 -0.00039 0.00011 1.17263 D37 -2.94243 -0.00000 0.00065 -0.00043 0.00022 -2.94220 D38 -0.89393 -0.00000 0.00059 -0.00042 0.00016 -0.89377 D39 1.16618 0.00000 -0.00028 0.00025 -0.00003 1.16615 D40 -0.91835 0.00000 -0.00029 0.00022 -0.00007 -0.91843 D41 -3.01930 0.00000 -0.00027 0.00020 -0.00007 -3.01937 D42 -3.06557 -0.00000 -0.00020 0.00017 -0.00003 -3.06560 D43 1.13309 -0.00000 -0.00022 0.00014 -0.00007 1.13301 D44 -0.96786 -0.00000 -0.00020 0.00013 -0.00007 -0.96793 D45 -0.95932 0.00000 -0.00016 0.00017 0.00001 -0.95931 D46 -3.04385 0.00000 -0.00018 0.00015 -0.00003 -3.04389 D47 1.13839 0.00000 -0.00016 0.00013 -0.00003 1.13836 D48 -3.09557 0.00000 -0.00012 0.00008 -0.00004 -3.09561 D49 0.05025 0.00000 -0.00034 0.00017 -0.00017 0.05008 D50 1.12691 0.00000 -0.00013 0.00011 -0.00002 1.12689 D51 -2.01045 0.00000 -0.00035 0.00020 -0.00015 -2.01060 D52 -0.98589 -0.00000 -0.00018 0.00010 -0.00009 -0.98597 D53 2.15994 -0.00000 -0.00040 0.00018 -0.00021 2.15973 D54 1.12589 0.00000 -0.00003 0.00025 0.00022 1.12610 D55 -0.97674 0.00000 0.00003 0.00023 0.00026 -0.97648 D56 -3.06552 0.00000 0.00001 0.00025 0.00026 -3.06526 D57 -1.06998 0.00000 -0.00018 0.00028 0.00011 -1.06987 D58 3.11058 0.00000 -0.00012 0.00027 0.00015 3.11073 D59 1.02180 0.00000 -0.00014 0.00029 0.00015 1.02195 D60 -3.11813 -0.00000 -0.00000 0.00022 0.00022 -3.11790 D61 1.06243 0.00000 0.00006 0.00021 0.00027 1.06270 D62 -1.02635 0.00000 0.00004 0.00023 0.00027 -1.02608 D63 1.92235 0.00000 0.00072 -0.00039 0.00032 1.92268 D64 -1.24750 0.00000 0.00085 -0.00040 0.00044 -1.24706 D65 -2.18088 -0.00000 0.00077 -0.00041 0.00037 -2.18051 D66 0.93245 -0.00000 0.00090 -0.00042 0.00049 0.93294 D67 -0.11575 0.00000 0.00063 -0.00034 0.00028 -0.11547 D68 2.99758 0.00000 0.00076 -0.00035 0.00041 2.99799 D69 -0.00144 -0.00000 -0.00015 0.00002 -0.00013 -0.00157 D70 3.14104 -0.00000 -0.00019 0.00004 -0.00015 3.14089 D71 3.13609 -0.00000 0.00006 -0.00007 -0.00001 3.13609 D72 -0.00461 -0.00000 0.00002 -0.00005 -0.00003 -0.00464 D73 3.14140 0.00000 0.00016 -0.00004 0.00013 3.14153 D74 0.00815 0.00000 0.00018 -0.00005 0.00013 0.00828 D75 0.00377 0.00000 -0.00004 0.00005 0.00000 0.00378 D76 -3.12948 0.00000 -0.00003 0.00003 0.00001 -3.12947 D77 -3.13864 -0.00000 -0.00004 0.00004 -0.00000 -3.13864 D78 0.00299 -0.00000 -0.00004 0.00003 -0.00002 0.00297 D79 0.00209 0.00000 0.00000 0.00002 0.00002 0.00211 D80 -3.13947 0.00000 -0.00000 0.00001 0.00000 -3.13947 D81 -0.00054 0.00000 0.00005 -0.00002 0.00003 -0.00051 D82 -3.14082 0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D83 3.13255 0.00000 0.00003 -0.00001 0.00002 3.13257 D84 -0.00774 0.00000 -0.00003 0.00001 -0.00001 -0.00775 D85 0.00135 0.00000 -0.00021 -0.00001 -0.00021 0.00114 D86 -3.13705 -0.00000 -0.00085 -0.00009 -0.00094 -3.13800 D87 3.14007 -0.00000 0.00025 0.00001 0.00026 3.14033 D88 0.00167 -0.00000 -0.00039 -0.00008 -0.00047 0.00120 D89 -3.06215 -0.00000 -0.00665 -0.00030 -0.00695 -3.06910 D90 0.07982 -0.00000 -0.00659 -0.00031 -0.00690 0.07292 D91 0.08243 -0.00000 -0.00712 -0.00032 -0.00744 0.07499 D92 -3.05878 -0.00000 -0.00706 -0.00033 -0.00739 -3.06618 D93 -3.14151 -0.00000 0.00003 -0.00001 0.00002 -3.14149 D94 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D95 0.00005 -0.00000 0.00003 -0.00000 0.00003 0.00008 D96 -3.14014 0.00000 0.00001 0.00002 0.00003 -3.14011 D97 3.14078 0.00000 -0.00005 0.00001 -0.00004 3.14074 D98 -0.00223 -0.00000 -0.00003 -0.00001 -0.00004 -0.00227 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13808 -0.00000 0.00003 -0.00003 -0.00000 3.13808 D101 -3.13762 -0.00000 -0.00033 -0.00003 -0.00036 -3.13798 D102 0.00994 -0.00000 -0.00079 -0.00008 -0.00087 0.00907 D103 0.00359 -0.00000 -0.00039 -0.00002 -0.00041 0.00318 D104 -3.13203 -0.00000 -0.00085 -0.00007 -0.00092 -3.13295 D105 3.13840 0.00000 0.00025 0.00003 0.00028 3.13869 D106 -0.00141 0.00000 0.00019 0.00002 0.00021 -0.00120 D107 -0.00282 0.00000 0.00031 0.00002 0.00033 -0.00249 D108 3.14055 0.00000 0.00025 0.00001 0.00026 3.14081 D109 -0.00191 0.00000 0.00020 0.00001 0.00021 -0.00170 D110 -3.14063 -0.00000 -0.00005 -0.00001 -0.00006 -3.14069 D111 3.13381 0.00000 0.00066 0.00005 0.00071 3.13453 D112 -0.00491 0.00000 0.00041 0.00004 0.00045 -0.00446 D113 0.00038 -0.00000 -0.00005 -0.00001 -0.00006 0.00032 D114 -3.14010 -0.00000 -0.00012 -0.00001 -0.00014 -3.14024 D115 3.14017 0.00000 0.00001 0.00001 0.00002 3.14018 D116 -0.00032 0.00000 -0.00006 0.00000 -0.00006 -0.00038 D117 -0.00059 -0.00000 0.00007 0.00000 0.00007 -0.00052 D118 -3.14108 -0.00000 -0.00006 -0.00001 -0.00007 -3.14116 D119 3.13814 0.00000 0.00032 0.00002 0.00033 3.13847 D120 -0.00235 -0.00000 0.00019 0.00000 0.00019 -0.00216 D121 0.00135 0.00000 -0.00014 -0.00000 -0.00014 0.00121 D122 -3.14134 0.00000 -0.00001 0.00001 -0.00000 -3.14135 D123 -3.14135 0.00000 -0.00007 0.00000 -0.00007 -3.14141 D124 -0.00086 0.00000 0.00006 0.00001 0.00007 -0.00078 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.025746 0.000006 NO RMS Displacement 0.003874 0.000004 NO Predicted change in Energy=-7.446253D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751060 -1.698562 2.568968 2 9 0 -3.565078 -1.125815 1.733326 3 9 0 -6.998520 -1.097482 -1.440082 4 8 0 -0.863046 0.285548 -1.252637 5 7 0 -2.131593 2.034475 0.729154 6 7 0 1.549719 -1.021695 0.232814 7 7 0 -1.827572 2.735582 -0.383199 8 7 0 -3.507635 3.735417 0.735736 9 7 0 8.650376 0.932142 -1.676320 10 6 0 -1.553958 -0.210486 -0.135025 11 6 0 -0.885109 -1.562206 0.263377 12 6 0 -1.432155 0.801829 1.026770 13 6 0 -3.029218 -0.454216 -0.474958 14 6 0 -0.803705 -2.513784 -0.931409 15 6 0 0.478881 -1.382073 0.872544 16 6 0 -3.962420 -0.895844 0.463418 17 6 0 -3.506441 -0.242909 -1.770008 18 6 0 2.650481 -0.967080 1.057427 19 6 0 -5.297305 -1.119351 0.171173 20 6 0 -4.837678 -0.453663 -2.114577 21 6 0 -3.134743 2.640974 1.379993 22 6 0 2.402718 -1.302751 2.365434 23 6 0 -5.712011 -0.888841 -1.131599 24 6 0 3.946166 -0.567055 0.491066 25 6 0 -2.682628 3.743710 -0.336057 26 6 0 5.120997 -0.574303 1.257691 27 6 0 4.018450 -0.165573 -0.850615 28 6 0 6.331188 -0.189658 0.706278 29 6 0 5.223723 0.220713 -1.413815 30 6 0 6.389369 0.211423 -0.636261 31 6 0 7.635733 0.608645 -1.209834 32 1 0 -1.527102 -2.008920 1.028811 33 1 0 -0.374720 1.032081 1.180442 34 1 0 -1.849530 0.401295 1.950564 35 1 0 -0.148646 -2.101158 -1.700130 36 1 0 -1.794931 -2.676200 -1.362409 37 1 0 -0.404103 -3.480173 -0.613394 38 1 0 -1.062615 1.239572 -1.313592 39 1 0 -2.799650 0.089469 -2.521923 40 1 0 -5.984920 -1.460906 0.935604 41 1 0 -5.195681 -0.286570 -3.124142 42 1 0 -3.548763 2.261108 2.303743 43 1 0 3.085460 -1.336214 3.202460 44 1 0 -2.702104 4.507390 -1.101557 45 1 0 5.097338 -0.887678 2.296087 46 1 0 3.111108 -0.160393 -1.443960 47 1 0 7.233760 -0.199802 1.307823 48 1 0 5.268647 0.530803 -2.452428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433439 0.000000 3 F 8.745843 4.675451 0.000000 4 O 4.598554 4.267188 6.292213 0.000000 5 N 5.062624 3.612571 6.180753 2.931800 0.000000 6 N 2.560005 5.331372 8.710724 3.120398 4.810258 7 N 5.918299 4.733813 6.522889 2.772887 1.349559 8 N 7.143203 4.962868 6.346445 4.780070 2.187862 9 N 9.345708 12.848275 15.781734 9.544778 11.101905 10 C 3.852150 2.893642 5.668614 1.404445 2.473927 11 C 2.830440 3.087623 6.363296 2.390184 3.834942 12 C 3.660158 2.960471 6.377865 2.405437 1.448173 13 C 5.010428 2.369538 4.135289 2.417506 2.906751 14 C 3.915932 4.080741 6.374982 2.818327 5.020698 15 C 1.747027 4.142489 7.832034 3.016309 4.302085 16 C 5.224423 1.350346 3.589132 3.734521 3.465445 17 C 6.250757 3.613352 3.610230 2.744900 3.649999 18 C 2.535275 6.254215 9.967836 4.387521 5.655557 19 C 6.532047 2.332590 2.343235 4.864527 4.503298 20 C 7.397254 4.108242 2.353441 4.133651 4.647637 21 C 5.945141 3.807720 6.071050 4.199927 1.340800 22 C 1.710575 6.003786 10.144326 5.126240 5.862973 23 C 7.491405 3.587935 1.339327 4.990622 4.982727 24 C 3.975763 7.633755 11.126403 5.186131 6.615421 25 C 7.060291 5.364078 6.578976 4.013712 2.088013 26 C 4.698910 8.716552 12.427163 6.545980 7.725615 27 C 4.971865 8.068997 11.072016 4.918753 6.720037 28 C 6.073239 9.993362 13.531892 7.471289 8.750196 29 C 6.288950 9.431895 12.293151 6.089248 7.872910 30 C 6.761069 10.319600 13.475716 7.278938 8.820128 31 C 8.185430 11.710197 14.735170 8.505027 10.059489 32 H 2.767387 2.330142 6.071455 3.303113 4.099298 33 H 3.263710 3.891090 7.434844 2.591456 2.072451 34 H 3.399249 2.307024 6.344675 3.353661 2.058805 35 H 4.381410 4.940841 6.927897 2.531201 5.190082 36 H 4.784723 3.888533 5.438356 3.106832 5.165116 37 H 3.825699 4.587141 7.060239 3.847066 5.932790 38 H 5.195798 4.597943 6.380657 0.976578 2.438728 39 H 6.459239 4.491095 4.495525 2.323783 3.846927 40 H 6.935257 2.569880 2.608323 5.837131 5.206577 41 H 8.352782 5.192128 2.596895 4.754112 5.442772 42 H 5.851308 3.434660 6.098949 4.874808 2.130508 43 H 2.445819 6.814123 11.103911 6.169983 6.685538 44 H 7.994431 6.365082 7.070245 4.607484 3.129264 45 H 4.429687 8.683942 12.661467 7.035345 7.953093 46 H 4.902997 7.456449 10.152966 4.003669 6.084881 47 H 6.772161 10.846817 14.522899 8.505868 9.645552 48 H 7.112881 9.914615 12.416099 6.252784 8.194329 6 7 8 9 10 6 N 0.000000 7 N 5.089470 0.000000 8 N 6.961313 2.252619 0.000000 9 N 7.607995 10.710366 12.708012 0.000000 10 C 3.228960 2.969136 4.488343 10.383141 0.000000 11 C 2.494289 4.447166 5.930056 10.045381 1.559882 12 C 3.584296 2.425648 3.605309 10.439401 1.545764 13 C 4.667937 3.409866 4.387218 11.822782 1.533411 14 C 3.019992 5.376308 7.010215 10.090042 2.549959 15 C 1.298392 4.883821 6.488430 8.867109 2.553478 16 C 5.518396 4.296695 4.661498 12.922950 2.574595 17 C 5.493866 3.689614 4.701683 12.213833 2.546843 18 C 1.376461 5.986490 7.754956 6.861425 4.435277 19 C 6.847998 5.216022 5.204846 14.218286 3.864251 20 C 6.828744 4.714837 5.238481 13.566139 3.841949 21 C 6.056019 2.196928 1.323601 12.294315 3.595134 22 C 2.314015 6.462079 7.935446 7.769411 4.806311 23 C 7.389994 5.365204 5.452520 14.487611 4.329288 24 C 2.452825 6.708786 8.609894 5.392100 5.547117 25 C 6.398865 1.322749 1.352569 11.753221 4.117035 26 C 3.742266 7.869591 9.659161 4.830560 6.828400 27 C 2.828673 6.543023 8.624162 4.831305 5.618347 28 C 4.876361 8.735522 10.592899 3.509108 7.929927 29 C 4.213463 7.556950 9.654549 3.509557 6.910731 30 C 5.069327 8.599624 10.594884 2.591006 7.970300 31 C 6.463653 9.734543 11.736123 1.162652 9.288521 32 H 3.327921 4.959270 6.083240 10.933830 2.142336 33 H 2.969758 2.730873 4.161843 9.466965 2.159868 34 H 4.065767 3.300883 3.916821 11.121335 2.193472 35 H 2.790333 5.286506 7.161134 9.307216 2.828267 36 H 4.058178 5.499754 6.960200 11.055456 2.764830 37 H 3.252323 6.380821 7.969743 10.128273 3.498837 38 H 3.785365 1.920634 4.050568 9.724622 1.932124 39 H 5.266903 3.538501 4.940295 11.512090 2.709059 40 H 7.580081 6.052545 5.760092 15.057912 4.726862 41 H 7.570336 5.290589 5.824477 13.974790 4.711980 42 H 6.407813 3.226032 2.152655 12.900621 4.004449 43 H 3.358008 7.319450 8.676120 7.740557 5.824970 44 H 7.101361 2.102414 2.149527 11.916020 4.950835 45 H 4.106173 8.262019 9.892080 5.631682 7.113975 46 H 2.447722 5.822580 7.983493 5.650763 4.845478 47 H 5.842899 9.673871 11.453855 3.491877 8.905387 48 H 4.842643 7.713565 9.872034 3.492780 7.243466 11 12 13 14 15 11 C 0.000000 12 C 2.543755 0.000000 13 C 2.523883 2.526549 0.000000 14 C 1.529588 3.901628 3.066443 0.000000 15 C 1.504660 2.906075 3.870845 2.485969 0.000000 16 C 3.154980 3.098661 1.395153 3.813234 4.486531 17 C 3.570236 3.635397 1.396262 3.628347 4.915645 18 C 3.672204 4.449482 5.905100 4.275413 2.218613 19 C 4.435324 4.400269 2.450328 4.832450 5.824541 20 C 4.744084 4.800199 2.441081 4.681552 6.168520 21 C 4.896367 2.531014 3.610012 6.111289 5.431455 22 C 3.910980 4.574661 6.188195 4.755725 2.436423 23 C 5.069356 5.082725 2.795972 5.174166 6.525873 24 C 4.937954 5.575586 7.042863 5.326769 3.582157 25 C 5.634105 3.475003 4.214499 6.560566 6.142435 26 C 6.167489 6.700064 8.333216 6.607257 4.727586 27 C 5.218856 5.845471 7.063572 5.364122 4.120400 28 C 7.359007 7.832959 9.438353 7.680513 5.974863 29 C 6.581004 7.113007 8.333548 6.636270 5.505441 30 C 7.541428 8.018134 9.443456 7.697673 6.304727 31 C 8.915588 9.341644 10.742946 9.002844 7.714907 32 H 1.094348 2.812353 2.633397 2.149570 2.107445 33 H 2.798541 1.093069 3.463494 4.149350 2.579066 34 H 2.762615 1.089965 2.829615 4.230508 3.124744 35 H 2.165226 4.184580 3.537111 1.091006 2.743998 36 H 2.170700 4.235147 2.692256 1.093009 3.440930 37 H 2.163029 4.699210 4.008343 1.093034 2.718400 38 H 3.219985 2.409455 2.727591 3.781637 3.745454 39 H 3.761834 3.869202 2.130343 3.645608 4.943340 40 H 5.144922 5.084875 3.426265 5.607074 6.464590 41 H 5.628816 5.707785 3.426345 5.390549 7.026684 42 H 5.086834 2.870572 3.919706 6.387578 5.616317 43 H 4.945169 5.451027 7.189618 5.796649 3.496407 44 H 6.481088 4.457996 5.011702 7.275283 6.978647 45 H 6.354256 6.862935 8.596946 6.919773 4.858090 46 H 4.566161 5.260381 6.223254 4.596402 3.713126 47 H 8.298376 8.728135 10.419777 8.658494 6.871362 48 H 7.044501 7.555066 8.586920 6.961068 6.136480 16 17 18 19 20 16 C 0.000000 17 C 2.371167 0.000000 18 C 6.639908 6.813699 0.000000 19 C 1.384659 2.782720 7.998495 0.000000 20 C 2.758199 1.391164 8.148480 2.424675 0.000000 21 C 3.746230 4.286893 6.825755 4.503106 4.968781 22 C 6.655690 7.289945 1.372932 8.008668 8.556563 23 C 2.367530 2.385233 8.644607 1.386481 1.385671 24 C 7.915466 7.794798 1.469553 9.265480 9.162868 25 C 4.878779 4.316018 7.250889 5.544653 5.042352 26 C 9.123745 9.149288 2.509548 10.488976 10.514844 27 C 8.121223 7.581243 2.480802 9.420034 8.950508 28 C 10.320661 10.144642 3.778266 11.677864 11.522607 29 C 9.442242 8.749719 3.760248 10.723805 10.108296 30 C 10.468756 9.970900 4.270448 11.789879 11.343471 31 C 11.814416 11.188699 5.698783 13.120847 12.551217 32 H 2.736674 3.856160 4.305630 3.967532 4.822824 33 H 4.135530 4.487586 3.628170 5.466180 5.743046 34 H 2.891103 4.123470 4.787509 4.167223 5.117162 35 H 4.547371 3.838327 4.089665 5.565465 4.987286 36 H 3.346837 3.002716 5.342132 4.128229 3.842361 37 H 4.527682 4.630566 4.293921 5.489304 5.574039 38 H 4.015798 2.894538 4.927283 5.069679 4.214229 39 H 3.351886 1.084161 6.605449 3.866819 2.148134 40 H 2.152386 3.866099 8.650368 1.083435 3.410911 41 H 3.842230 2.165437 8.916887 3.400433 1.084116 42 H 3.677534 4.781981 7.099657 4.362655 5.343486 43 H 7.574225 8.329100 2.219602 8.916641 9.582583 44 H 5.764761 4.864064 7.954948 6.325750 5.495355 45 H 9.243265 9.538022 2.743664 10.612141 10.878735 46 H 7.363000 6.626089 2.668305 8.615663 7.982413 47 H 11.249531 11.172592 4.653801 12.616067 12.549776 48 H 9.785196 8.835524 4.627907 11.011159 10.159779 21 22 23 24 25 21 C 0.000000 22 C 6.869319 0.000000 23 C 5.040833 8.845868 0.000000 24 C 7.824380 2.537072 9.798826 0.000000 25 C 2.089321 7.656733 5.592010 7.950330 0.000000 26 C 8.860599 3.024363 11.097825 1.402852 9.059902 27 C 8.001281 3.774485 9.761350 1.402327 7.775070 28 C 9.903041 4.407340 12.202676 2.424267 9.889728 29 C 9.139310 4.955979 10.995501 2.425139 8.722584 30 C 10.033778 5.215005 12.161387 2.801094 9.740036 31 C 11.262359 6.619699 13.431712 4.229448 10.819460 32 H 4.932480 4.210548 4.841014 5.685491 6.024190 33 H 3.200951 3.817042 6.125533 4.658598 3.870289 34 H 2.644521 4.599728 5.107146 6.054579 4.134540 35 H 6.394666 4.865770 5.722235 4.891043 6.514924 36 H 6.130922 5.779570 4.311780 6.390936 6.561756 37 H 6.992742 4.636035 5.929371 5.350788 7.579782 38 H 3.676009 5.657487 5.116654 5.622151 3.138587 39 H 4.674122 7.272493 3.372231 7.417221 4.259717 40 H 5.014620 8.510106 2.162191 9.981136 6.293671 41 H 5.753713 9.428877 2.144657 9.834723 5.507450 42 H 1.081215 6.937220 5.138424 8.213298 3.149102 43 H 7.604626 1.080680 9.817317 2.946876 8.461535 44 H 3.135087 8.475669 6.178976 8.513867 1.081469 45 H 9.003209 2.727283 11.339800 2.164739 9.428988 46 H 7.404933 4.039588 8.858647 2.146397 7.073673 47 H 10.750864 5.066952 13.191609 3.407380 10.797610 48 H 9.474030 5.898072 11.150553 3.408578 8.833152 26 27 28 29 30 26 C 0.000000 27 C 2.414048 0.000000 28 C 1.384402 2.788055 0.000000 29 C 2.789184 1.385314 2.426865 0.000000 30 C 2.411055 2.410255 1.402377 1.401216 0.000000 31 C 3.716442 3.716610 2.451654 2.451508 1.428355 32 H 6.804978 6.138674 8.072575 7.517402 8.388855 33 H 5.726198 4.985931 6.832765 6.223428 7.051722 34 H 7.072489 6.526954 8.295879 7.834702 8.637543 35 H 6.232907 4.672564 7.171672 5.859643 7.016088 36 H 7.688495 6.352997 8.746208 7.593172 8.709099 37 H 6.517037 5.531891 7.611384 6.783042 7.731731 38 H 6.938205 5.292069 7.796851 6.369157 7.553008 39 H 8.801291 7.024585 9.688724 8.100595 9.381293 40 H 11.145905 10.243822 12.383666 11.575030 12.585328 41 H 11.212364 9.491247 12.147025 10.571024 11.859634 42 H 9.181422 8.549940 10.303959 9.743714 10.564624 43 H 2.916512 4.320682 4.252089 5.320355 5.295920 44 H 9.622398 8.189346 10.340739 9.016198 10.066116 45 H 1.084910 3.403993 2.130050 3.874000 3.387629 46 H 3.392623 1.084138 3.872117 2.146927 3.396707 47 H 2.146283 3.872757 1.084710 3.409457 2.159066 48 H 3.874022 2.147961 3.409616 1.084846 2.157889 31 32 33 34 35 31 C 0.000000 32 H 9.788806 0.000000 33 H 8.370190 3.255559 0.000000 34 H 10.000066 2.600524 1.779338 0.000000 35 H 8.257118 3.058720 4.262158 4.741607 0.000000 36 H 9.987538 2.496984 4.715341 4.522139 1.776226 37 H 9.039532 2.474379 4.855837 4.871235 1.774242 38 H 8.721817 4.031786 2.595468 3.460730 3.485000 39 H 10.530353 4.316286 4.525075 4.582914 3.535818 40 H 13.943033 4.492344 6.144044 4.647515 6.435768 41 H 13.004276 5.802756 6.596207 6.117395 5.549153 42 H 11.839291 4.893435 3.584252 2.543823 6.827968 43 H 6.629917 5.143249 4.655129 5.379619 5.922834 44 H 11.049109 6.955673 4.764661 5.186746 7.109946 45 H 4.579729 6.837132 5.905384 7.073882 6.705418 46 H 4.595484 5.571771 4.523325 6.037069 3.802392 47 H 2.674652 8.950054 7.708614 9.125820 8.195295 48 H 2.674547 8.046827 6.730276 8.370875 6.069616 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.983960 4.816629 0.000000 39 H 3.162729 4.703560 2.408338 0.000000 40 H 4.930904 6.133707 6.048186 4.950163 0.000000 41 H 4.514326 6.281894 4.763343 2.499008 4.299244 42 H 6.394811 7.166651 4.506615 5.344553 4.654037 43 H 6.815556 5.597709 6.651009 8.332805 9.350186 44 H 7.245340 8.325880 3.662173 4.641657 7.109674 45 H 8.005422 6.741807 7.449831 9.302174 11.180159 46 H 5.514086 4.905862 4.404186 6.013442 9.491648 47 H 9.735499 8.531639 8.818926 10.743367 13.283917 48 H 7.833718 7.186798 6.471798 8.080656 11.920086 41 42 43 44 45 41 H 0.000000 42 H 6.218114 0.000000 43 H 10.474013 7.600087 0.000000 44 H 5.769820 4.166375 9.282680 0.000000 45 H 11.648453 9.201628 2.251743 10.073829 0.000000 46 H 8.475947 8.016409 4.792956 7.463167 4.296743 47 H 13.196244 11.104536 4.699944 11.255406 2.452374 48 H 10.517673 10.166702 6.342698 9.009493 4.958814 46 47 48 46 H 0.000000 47 H 4.956826 0.000000 48 H 2.479866 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): 0.2757752 0.0624449 0.0596378 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6862470870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000032 -0.000204 0.000060 Rot= 1.000000 -0.000141 -0.000013 0.000018 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2530 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1445 722. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75094223 A.U. after 7 cycles NFock= 7 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 -0.000001467 -0.000008333 -0.000000334 2 9 -0.000003502 -0.000003025 -0.000001431 3 9 0.000024494 0.000003986 0.000009256 4 8 0.000026313 0.000003885 0.000007098 5 7 0.000036905 -0.000015205 -0.000011394 6 7 0.000010421 0.000006620 -0.000019397 7 7 0.000030484 0.000002815 0.000004936 8 7 -0.000006993 0.000007612 0.000019056 9 7 0.000014844 0.000008117 -0.000019034 10 6 -0.000015317 0.000014179 -0.000006431 11 6 -0.000003352 -0.000026712 -0.000002790 12 6 -0.000010648 0.000009184 0.000024372 13 6 0.000001488 0.000005054 -0.000010204 14 6 0.000004629 -0.000009601 -0.000014023 15 6 -0.000008036 0.000001047 0.000019344 16 6 -0.000033575 -0.000008309 0.000003297 17 6 -0.000005386 -0.000001780 -0.000002955 18 6 -0.000021598 -0.000016810 -0.000005468 19 6 0.000044773 -0.000000633 0.000036210 20 6 0.000003132 0.000004143 0.000006666 21 6 -0.000026069 0.000010504 0.000001457 22 6 0.000012239 0.000006901 0.000001432 23 6 -0.000037722 0.000003554 -0.000036833 24 6 0.000011396 0.000003298 0.000008255 25 6 -0.000028095 -0.000017048 0.000017339 26 6 0.000007198 -0.000005960 0.000014106 27 6 0.000002336 0.000010594 -0.000036088 28 6 0.000012331 -0.000005869 0.000020336 29 6 -0.000012753 0.000000788 -0.000004953 30 6 0.000001699 0.000007199 -0.000027683 31 6 -0.000027588 -0.000009673 0.000037133 32 1 0.000002276 0.000009551 -0.000006782 33 1 0.000000076 -0.000007575 -0.000005948 34 1 0.000005693 0.000006468 -0.000004780 35 1 0.000002187 0.000003371 -0.000004160 36 1 0.000006626 0.000005511 0.000001634 37 1 -0.000004784 0.000005830 -0.000001120 38 1 -0.000018075 -0.000005043 -0.000000161 39 1 0.000001075 0.000003799 0.000001523 40 1 -0.000008909 -0.000002378 -0.000004055 41 1 -0.000004245 0.000003327 -0.000002838 42 1 0.000007908 0.000000986 0.000002191 43 1 0.000001356 -0.000007413 -0.000002451 44 1 0.000004684 -0.000002746 0.000006026 45 1 -0.000000560 0.000002308 -0.000009270 46 1 0.000004326 0.000001650 0.000003826 47 1 0.000000310 -0.000001562 -0.000001704 48 1 -0.000002524 0.000003397 -0.000003202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044773 RMS 0.000013559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027000 RMS 0.000007332 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= -1.13D-07 DEPred=-7.45D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.46D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00018 0.00229 0.00365 0.00474 0.00677 Eigenvalues --- 0.00810 0.00995 0.01299 0.01419 0.01523 Eigenvalues --- 0.01735 0.01799 0.01907 0.01993 0.02062 Eigenvalues --- 0.02073 0.02135 0.02141 0.02175 0.02180 Eigenvalues --- 0.02182 0.02187 0.02205 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02271 0.02278 0.02285 Eigenvalues --- 0.02409 0.02473 0.02519 0.02910 0.03081 Eigenvalues --- 0.03913 0.04785 0.04945 0.05016 0.05480 Eigenvalues --- 0.05624 0.05696 0.05902 0.05923 0.06503 Eigenvalues --- 0.06844 0.08080 0.09014 0.09420 0.12793 Eigenvalues --- 0.14730 0.15779 0.15966 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16062 0.16124 0.16246 0.16469 0.17120 Eigenvalues --- 0.17876 0.18915 0.20974 0.21997 0.22214 Eigenvalues --- 0.22630 0.22972 0.23490 0.23944 0.24071 Eigenvalues --- 0.24359 0.24759 0.24954 0.24988 0.25012 Eigenvalues --- 0.25151 0.25376 0.25621 0.26103 0.26261 Eigenvalues --- 0.27742 0.28387 0.29067 0.29536 0.30529 Eigenvalues --- 0.32090 0.33160 0.33794 0.34440 0.34478 Eigenvalues --- 0.34507 0.34650 0.34788 0.34987 0.35209 Eigenvalues --- 0.35404 0.35408 0.35481 0.35482 0.35549 Eigenvalues --- 0.35604 0.35638 0.35842 0.35917 0.36038 Eigenvalues --- 0.37501 0.41521 0.41732 0.42405 0.42910 Eigenvalues --- 0.43139 0.43552 0.45256 0.45532 0.46441 Eigenvalues --- 0.46788 0.46951 0.47480 0.47638 0.47797 Eigenvalues --- 0.48466 0.48656 0.49043 0.51782 0.52676 Eigenvalues --- 0.53857 0.54118 0.56829 0.59308 0.61964 Eigenvalues --- 0.63639 0.71793 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.16288301D-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: 2.60646 -1.28000 -0.32646 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00721943 RMS(Int)= 0.00002483 Iteration 2 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30140 0.00000 -0.00027 0.00012 -0.00015 3.30126 R2 3.23252 0.00001 0.00001 -0.00002 -0.00001 3.23251 R3 2.55178 -0.00000 -0.00006 0.00003 -0.00003 2.55175 R4 2.53096 -0.00003 0.00008 -0.00006 0.00002 2.53098 R5 2.65402 -0.00000 0.00010 -0.00005 0.00004 2.65406 R6 1.84547 -0.00000 0.00005 -0.00002 0.00003 1.84549 R7 2.55030 -0.00001 0.00007 -0.00004 0.00003 2.55033 R8 2.73665 -0.00002 0.00004 -0.00002 0.00002 2.73667 R9 2.53375 0.00003 -0.00006 0.00004 -0.00002 2.53372 R10 2.45361 0.00002 0.00002 -0.00001 0.00001 2.45361 R11 2.60113 -0.00000 -0.00003 0.00003 -0.00001 2.60113 R12 2.49963 0.00001 0.00002 -0.00000 0.00002 2.49965 R13 2.50124 -0.00001 0.00001 -0.00000 0.00000 2.50124 R14 2.55598 0.00000 -0.00008 0.00003 -0.00005 2.55594 R15 2.19709 0.00002 -0.00003 0.00002 -0.00001 2.19709 R16 2.94775 0.00001 -0.00012 0.00008 -0.00004 2.94771 R17 2.92107 0.00002 -0.00001 0.00002 0.00001 2.92108 R18 2.89773 0.00002 0.00006 -0.00001 0.00005 2.89778 R19 2.89050 0.00000 0.00003 -0.00001 0.00003 2.89053 R20 2.84340 0.00000 0.00003 -0.00001 0.00002 2.84341 R21 2.06802 -0.00001 0.00001 -0.00001 -0.00000 2.06802 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05974 -0.00001 0.00003 -0.00002 0.00001 2.05974 R24 2.63646 0.00002 0.00008 -0.00002 0.00006 2.63652 R25 2.63855 0.00001 -0.00009 0.00004 -0.00005 2.63850 R26 2.06170 0.00000 -0.00002 0.00001 -0.00001 2.06170 R27 2.06549 -0.00001 0.00002 -0.00002 0.00000 2.06549 R28 2.06554 -0.00001 0.00000 -0.00001 -0.00001 2.06553 R29 2.61663 -0.00002 0.00000 -0.00002 -0.00002 2.61660 R30 2.62892 -0.00000 0.00006 -0.00003 0.00003 2.62895 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59447 0.00000 0.00005 -0.00001 0.00004 2.59450 R33 2.77705 0.00001 0.00008 0.00000 0.00008 2.77713 R34 2.62007 0.00003 -0.00001 0.00003 0.00002 2.62009 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00007 0.00003 -0.00004 2.61850 R37 2.04868 0.00000 -0.00001 0.00001 -0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 0.00000 2.04320 R39 2.04219 0.00000 -0.00004 0.00000 -0.00004 2.04215 R40 2.65101 0.00001 0.00004 0.00001 0.00005 2.65106 R41 2.65001 0.00002 -0.00000 0.00003 0.00003 2.65004 R42 2.04368 -0.00000 0.00001 -0.00000 0.00000 2.04368 R43 2.61614 -0.00000 -0.00006 0.00002 -0.00004 2.61610 R44 2.05018 -0.00001 0.00003 -0.00002 0.00001 2.05019 R45 2.61786 -0.00001 0.00001 -0.00002 -0.00000 2.61786 R46 2.04872 -0.00001 -0.00002 -0.00001 -0.00002 2.04870 R47 2.65011 0.00002 0.00001 0.00001 0.00002 2.65013 R48 2.04981 0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64791 0.00001 -0.00005 0.00002 -0.00003 2.64788 R50 2.05006 0.00000 0.00002 -0.00000 0.00001 2.05007 R51 2.69920 -0.00002 0.00002 -0.00003 -0.00001 2.69919 A1 1.56377 -0.00000 0.00004 -0.00003 0.00001 1.56378 A2 1.86938 -0.00002 -0.00001 -0.00005 -0.00006 1.86932 A3 2.09761 0.00001 -0.00007 0.00009 0.00002 2.09763 A4 1.91096 0.00000 0.00000 -0.00002 -0.00002 1.91094 A5 2.27394 -0.00001 0.00006 -0.00006 0.00000 2.27394 A6 1.95561 -0.00001 0.00003 -0.00001 0.00003 1.95564 A7 1.79358 -0.00001 -0.00001 0.00002 0.00001 1.79358 A8 1.79152 -0.00002 0.00006 -0.00003 0.00003 1.79154 A9 1.87377 0.00000 -0.00005 0.00000 -0.00004 1.87373 A10 1.90502 -0.00000 0.00000 0.00001 0.00001 1.90503 A11 1.93159 -0.00000 -0.00001 0.00001 -0.00000 1.93159 A12 1.91958 -0.00001 0.00013 -0.00009 0.00004 1.91962 A13 1.90859 0.00000 0.00006 -0.00002 0.00004 1.90863 A14 1.92466 0.00001 -0.00012 0.00008 -0.00004 1.92461 A15 1.94165 0.00001 -0.00010 0.00007 -0.00002 1.94163 A16 1.96964 -0.00000 0.00013 -0.00006 0.00007 1.96971 A17 1.85545 -0.00001 0.00011 -0.00008 0.00003 1.85548 A18 1.92034 -0.00001 0.00015 -0.00008 0.00007 1.92041 A19 1.90035 0.00000 -0.00010 0.00008 -0.00002 1.90033 A20 1.87287 0.00001 -0.00021 0.00008 -0.00013 1.87274 A21 1.94433 0.00000 0.00007 0.00001 0.00008 1.94442 A22 1.89318 0.00000 -0.00002 0.00002 0.00000 1.89318 A23 1.87761 -0.00000 -0.00004 -0.00000 -0.00005 1.87756 A24 1.89636 -0.00001 0.00008 -0.00006 0.00002 1.89638 A25 1.94570 0.00001 -0.00008 0.00003 -0.00006 1.94564 A26 1.90572 0.00000 -0.00001 0.00001 -0.00000 1.90572 A27 2.14687 0.00001 -0.00014 0.00007 -0.00007 2.14680 A28 2.10643 -0.00001 0.00007 -0.00004 0.00003 2.10646 A29 2.02988 -0.00000 0.00007 -0.00003 0.00004 2.02992 A30 1.92521 0.00000 -0.00002 0.00002 -0.00000 1.92520 A31 1.93071 -0.00000 -0.00007 0.00002 -0.00006 1.93065 A32 1.92008 -0.00001 0.00006 -0.00004 0.00002 1.92010 A33 1.89955 0.00000 -0.00002 0.00001 -0.00001 1.89954 A34 1.89640 0.00000 0.00004 -0.00001 0.00004 1.89644 A35 1.89114 0.00000 0.00002 -0.00000 0.00001 1.89116 A36 1.98256 0.00000 0.00002 -0.00000 0.00001 1.98258 A37 2.10909 0.00001 -0.00018 0.00006 -0.00012 2.10896 A38 2.19123 -0.00002 0.00017 -0.00006 0.00011 2.19134 A39 2.08245 0.00000 0.00003 -0.00000 0.00002 2.08247 A40 2.04280 -0.00000 0.00005 -0.00003 0.00002 2.04282 A41 2.15794 -0.00000 -0.00007 0.00003 -0.00004 2.15789 A42 2.13396 0.00000 -0.00002 0.00001 -0.00001 2.13396 A43 2.05652 -0.00000 -0.00004 0.00001 -0.00003 2.05650 A44 2.09267 -0.00000 0.00006 -0.00002 0.00003 2.09270 A45 2.00065 0.00001 -0.00007 -0.00000 -0.00007 2.00058 A46 2.07717 0.00001 -0.00004 0.00001 -0.00003 2.07714 A47 2.20537 -0.00001 0.00011 -0.00001 0.00009 2.20547 A48 2.04861 0.00000 -0.00000 0.00001 0.00000 2.04861 A49 2.11043 0.00001 -0.00004 0.00005 0.00000 2.11043 A50 2.12415 -0.00001 0.00005 -0.00005 -0.00001 2.12415 A51 2.06653 -0.00000 -0.00003 0.00001 -0.00002 2.06651 A52 2.12152 0.00000 -0.00001 0.00001 0.00000 2.12152 A53 2.09514 -0.00000 0.00004 -0.00002 0.00001 2.09515 A54 1.92680 0.00001 -0.00002 0.00002 0.00000 1.92680 A55 2.14395 -0.00001 0.00016 -0.00009 0.00006 2.14402 A56 2.21241 -0.00000 -0.00014 0.00007 -0.00007 2.21234 A57 1.92216 -0.00000 -0.00003 0.00004 0.00001 1.92217 A58 2.10678 -0.00000 -0.00010 -0.00004 -0.00015 2.10663 A59 2.25424 0.00000 0.00013 0.00001 0.00014 2.25438 A60 2.06898 -0.00000 -0.00006 0.00002 -0.00004 2.06895 A61 2.08476 0.00000 -0.00001 0.00001 0.00001 2.08477 A62 2.12944 -0.00000 0.00006 -0.00003 0.00003 2.12947 A63 2.12511 -0.00001 0.00017 -0.00003 0.00014 2.12525 A64 2.08531 0.00000 -0.00005 0.00000 -0.00004 2.08526 A65 2.07277 0.00001 -0.00012 0.00002 -0.00010 2.07267 A66 2.00188 0.00002 -0.00002 0.00001 -0.00002 2.00187 A67 2.12305 -0.00002 0.00001 -0.00002 -0.00001 2.12304 A68 2.15825 -0.00000 0.00001 0.00001 0.00002 2.15827 A69 2.10944 -0.00000 0.00004 -0.00001 0.00003 2.10947 A70 2.10166 0.00000 0.00022 -0.00000 0.00022 2.10187 A71 2.07207 0.00000 -0.00025 0.00001 -0.00024 2.07183 A72 2.11023 -0.00000 0.00006 -0.00000 0.00005 2.11028 A73 2.07357 0.00000 -0.00001 -0.00002 -0.00003 2.07354 A74 2.09939 0.00000 -0.00005 0.00002 -0.00003 2.09936 A75 2.09098 -0.00001 0.00009 -0.00003 0.00006 2.09103 A76 2.09890 0.00000 -0.00006 0.00001 -0.00004 2.09885 A77 2.09331 0.00000 -0.00003 0.00002 -0.00001 2.09330 A78 2.09015 -0.00001 0.00006 -0.00003 0.00003 2.09018 A79 2.10013 0.00000 -0.00008 0.00002 -0.00006 2.10007 A80 2.09291 0.00000 0.00002 0.00001 0.00003 2.09293 A81 2.09280 0.00001 -0.00012 0.00005 -0.00007 2.09273 A82 2.09459 -0.00001 0.00008 -0.00005 0.00004 2.09462 A83 2.09580 0.00000 0.00004 -0.00000 0.00004 2.09583 A84 3.14127 0.00002 -0.00014 0.00017 0.00003 3.14131 A85 3.14133 0.00000 0.00005 0.00001 0.00006 3.14139 D1 0.00665 0.00000 -0.00003 0.00017 0.00015 0.00680 D2 3.12327 0.00000 0.00017 0.00005 0.00022 3.12349 D3 -0.00414 -0.00000 0.00023 -0.00019 0.00004 -0.00410 D4 3.13524 0.00000 0.00141 -0.00004 0.00137 3.13661 D5 -2.80935 -0.00001 0.00012 -0.00050 -0.00038 -2.80973 D6 -0.72924 -0.00002 0.00024 -0.00059 -0.00035 -0.72958 D7 1.39202 -0.00001 0.00008 -0.00048 -0.00039 1.39163 D8 3.10596 -0.00001 -0.00000 -0.00015 -0.00015 3.10581 D9 0.00012 -0.00001 0.00023 -0.00065 -0.00042 -0.00029 D10 -0.98494 0.00000 0.00002 0.00016 0.00018 -0.98476 D11 1.10152 -0.00000 0.00015 0.00010 0.00025 1.10177 D12 -3.12231 -0.00000 0.00011 0.00012 0.00023 -3.12208 D13 2.11246 0.00000 -0.00027 0.00078 0.00050 2.11297 D14 -2.08426 -0.00001 -0.00015 0.00072 0.00058 -2.08368 D15 -0.02490 -0.00000 -0.00019 0.00074 0.00055 -0.02435 D16 -0.00522 0.00000 -0.00018 0.00051 0.00033 -0.00490 D17 -3.13961 0.00000 0.00004 0.00017 0.00021 -3.13940 D18 -3.10630 0.00001 0.00009 -0.00007 0.00003 -3.10627 D19 0.04250 0.00001 0.00031 -0.00040 -0.00009 0.04241 D20 -0.00716 -0.00000 -0.00018 -0.00011 -0.00029 -0.00745 D21 -3.12239 0.00000 -0.00039 0.00002 -0.00037 -3.12276 D22 0.00393 -0.00000 0.00037 -0.00004 0.00033 0.00426 D23 -3.13545 0.00000 -0.00042 0.00003 -0.00038 -3.13584 D24 0.00506 0.00001 -0.00022 0.00061 0.00039 0.00545 D25 -3.14122 0.00000 -0.00004 0.00014 0.00009 -3.14113 D26 0.00771 0.00000 0.00004 -0.00012 -0.00008 0.00763 D27 -3.14144 0.00000 -0.00018 0.00022 0.00004 -3.14140 D28 -0.00808 -0.00001 0.00012 -0.00032 -0.00020 -0.00828 D29 3.13830 0.00000 -0.00006 0.00016 0.00010 3.13841 D30 -0.92387 0.00000 0.00028 0.00030 0.00058 -0.92329 D31 1.24448 -0.00000 0.00050 0.00020 0.00070 1.24518 D32 -2.99027 -0.00000 0.00039 0.00021 0.00060 -2.98966 D33 -2.99462 0.00001 0.00024 0.00033 0.00057 -2.99404 D34 -0.82626 0.00000 0.00046 0.00023 0.00069 -0.82557 D35 1.22217 0.00000 0.00035 0.00024 0.00059 1.22276 D36 1.17263 -0.00000 0.00028 0.00030 0.00058 1.17321 D37 -2.94220 -0.00001 0.00050 0.00020 0.00070 -2.94151 D38 -0.89377 -0.00001 0.00039 0.00021 0.00060 -0.89317 D39 1.16615 0.00000 -0.00011 0.00004 -0.00007 1.16608 D40 -0.91843 0.00000 -0.00018 0.00005 -0.00013 -0.91856 D41 -3.01937 0.00000 -0.00017 0.00007 -0.00011 -3.01947 D42 -3.06560 -0.00000 -0.00009 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0.00037 -3.11753 D61 1.06270 -0.00000 0.00045 -0.00003 0.00042 1.06312 D62 -1.02608 0.00000 0.00044 -0.00001 0.00043 -1.02565 D63 1.92268 -0.00000 0.00067 -0.00043 0.00024 1.92292 D64 -1.24706 -0.00001 0.00089 -0.00057 0.00032 -1.24673 D65 -2.18051 0.00000 0.00075 -0.00044 0.00031 -2.18020 D66 0.93294 -0.00000 0.00097 -0.00058 0.00039 0.93334 D67 -0.11547 0.00000 0.00059 -0.00034 0.00024 -0.11522 D68 2.99799 0.00000 0.00081 -0.00048 0.00033 2.99831 D69 -0.00157 0.00000 -0.00024 0.00008 -0.00017 -0.00174 D70 3.14089 0.00000 -0.00028 0.00013 -0.00016 3.14073 D71 3.13609 -0.00000 -0.00000 -0.00004 -0.00004 3.13605 D72 -0.00464 -0.00000 -0.00004 0.00001 -0.00003 -0.00467 D73 3.14153 -0.00000 0.00023 -0.00010 0.00014 -3.14152 D74 0.00828 -0.00000 0.00024 -0.00010 0.00014 0.00842 D75 0.00378 0.00000 -0.00000 0.00002 0.00001 0.00379 D76 -3.12947 0.00000 0.00001 0.00001 0.00001 -3.12946 D77 -3.13864 -0.00000 -0.00001 0.00003 0.00002 -3.13861 D78 0.00297 0.00000 -0.00004 0.00004 0.00000 0.00297 D79 0.00211 -0.00000 0.00003 -0.00002 0.00001 0.00212 D80 -3.13947 -0.00000 0.00000 -0.00001 -0.00001 -3.13948 D81 -0.00051 -0.00000 0.00005 -0.00003 0.00002 -0.00049 D82 -3.14083 0.00000 -0.00002 0.00001 -0.00001 -3.14084 D83 3.13257 -0.00000 0.00004 -0.00003 0.00002 3.13259 D84 -0.00775 0.00000 -0.00003 0.00002 -0.00001 -0.00776 D85 0.00114 0.00000 -0.00039 0.00017 -0.00021 0.00093 D86 -3.13800 -0.00000 -0.00169 0.00001 -0.00168 -3.13968 D87 3.14033 0.00000 0.00047 0.00009 0.00056 3.14089 D88 0.00120 -0.00000 -0.00084 -0.00008 -0.00091 0.00028 D89 -3.06910 -0.00000 -0.01256 -0.00007 -0.01263 -3.08173 D90 0.07292 -0.00000 -0.01247 -0.00012 -0.01258 0.06034 D91 0.07499 -0.00000 -0.01345 0.00001 -0.01343 0.06155 D92 -3.06618 -0.00000 -0.01335 -0.00003 -0.01338 -3.07956 D93 -3.14149 -0.00000 0.00003 -0.00002 0.00001 -3.14148 D94 0.00150 0.00000 0.00002 -0.00000 0.00002 0.00153 D95 0.00008 -0.00000 0.00006 -0.00003 0.00003 0.00012 D96 -3.14011 0.00000 0.00005 -0.00001 0.00004 -3.14006 D97 3.14074 0.00000 -0.00007 0.00005 -0.00003 3.14072 D98 -0.00227 0.00000 -0.00006 0.00003 -0.00004 -0.00230 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13808 -0.00000 0.00001 -0.00002 -0.00001 3.13806 D101 -3.13798 -0.00000 -0.00065 -0.00004 -0.00069 -3.13867 D102 0.00907 -0.00000 -0.00156 -0.00007 -0.00163 0.00744 D103 0.00318 -0.00000 -0.00074 0.00000 -0.00074 0.00245 D104 -3.13295 -0.00000 -0.00165 -0.00003 -0.00168 -3.13463 D105 3.13869 0.00000 0.00051 0.00004 0.00055 3.13924 D106 -0.00120 0.00000 0.00038 0.00003 0.00041 -0.00079 D107 -0.00249 0.00000 0.00060 0.00000 0.00060 -0.00189 D108 3.14081 0.00000 0.00047 -0.00001 0.00046 3.14127 D109 -0.00170 0.00000 0.00038 -0.00001 0.00037 -0.00133 D110 -3.14069 -0.00000 -0.00010 -0.00000 -0.00010 -3.14079 D111 3.13453 0.00000 0.00128 0.00002 0.00131 3.13583 D112 -0.00446 0.00000 0.00080 0.00003 0.00083 -0.00364 D113 0.00032 -0.00000 -0.00011 0.00000 -0.00011 0.00022 D114 -3.14024 -0.00000 -0.00025 -0.00001 -0.00025 -3.14049 D115 3.14018 0.00000 0.00003 0.00001 0.00004 3.14022 D116 -0.00038 0.00000 -0.00011 0.00000 -0.00011 -0.00049 D117 -0.00052 0.00000 0.00013 0.00001 0.00013 -0.00039 D118 -3.14116 -0.00000 -0.00013 0.00002 -0.00011 -3.14127 D119 3.13847 0.00000 0.00060 0.00001 0.00061 3.13908 D120 -0.00216 0.00000 0.00035 0.00002 0.00037 -0.00179 D121 0.00121 -0.00000 -0.00026 -0.00001 -0.00027 0.00094 D122 -3.14135 0.00000 -0.00001 -0.00002 -0.00002 -3.14137 D123 -3.14141 0.00000 -0.00012 0.00000 -0.00012 -3.14153 D124 -0.00078 0.00000 0.00013 -0.00001 0.00012 -0.00066 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.047928 0.000006 NO RMS Displacement 0.007221 0.000004 NO Predicted change in Energy=-1.063910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750660 -1.702583 2.566322 2 9 0 -3.564259 -1.127711 1.732618 3 9 0 -6.999510 -1.094906 -1.438769 4 8 0 -0.863599 0.286666 -1.253180 5 7 0 -2.130973 2.033739 0.731118 6 7 0 1.549706 -1.021711 0.231524 7 7 0 -1.827494 2.735948 -0.380708 8 7 0 -3.506548 3.735037 0.740351 9 7 0 8.651085 0.931405 -1.675429 10 6 0 -1.554044 -0.210465 -0.135739 11 6 0 -0.885126 -1.562654 0.260868 12 6 0 -1.431610 0.800633 1.027058 13 6 0 -3.029526 -0.453647 -0.475220 14 6 0 -0.803679 -2.512627 -0.935209 15 6 0 0.478800 -1.383338 0.870442 16 6 0 -3.962282 -0.896167 0.463226 17 6 0 -3.507417 -0.240762 -1.769737 18 6 0 2.650238 -0.967907 1.056492 19 6 0 -5.297370 -1.119026 0.171469 20 6 0 -4.838912 -0.450835 -2.113797 21 6 0 -3.133373 2.639954 1.383355 22 6 0 2.402242 -1.305917 2.363873 23 6 0 -5.712757 -0.886914 -1.130814 24 6 0 3.946059 -0.567116 0.490874 25 6 0 -2.682454 3.744100 -0.332104 26 6 0 5.118184 -0.560760 1.261686 27 6 0 4.021263 -0.178699 -0.854503 28 6 0 6.328553 -0.176393 0.710526 29 6 0 5.226747 0.207322 -1.417429 30 6 0 6.389722 0.211119 -0.635870 31 6 0 7.636288 0.608126 -1.209139 32 1 0 -1.527084 -2.010456 1.025694 33 1 0 -0.374078 1.030540 1.180581 34 1 0 -1.848704 0.399162 1.950576 35 1 0 -0.148361 -2.099100 -1.703219 36 1 0 -1.794866 -2.674152 -1.366635 37 1 0 -0.404423 -3.479565 -0.618437 38 1 0 -1.063399 1.240717 -1.313198 39 1 0 -2.800950 0.092319 -2.521649 40 1 0 -5.984637 -1.461325 0.935884 41 1 0 -5.197456 -0.282510 -3.122965 42 1 0 -3.546785 2.259419 2.307103 43 1 0 3.084911 -1.341841 3.200830 44 1 0 -2.702327 4.508496 -1.096880 45 1 0 5.092323 -0.862315 2.303527 46 1 0 3.116009 -0.183602 -1.451006 47 1 0 7.228949 -0.175884 1.315414 48 1 0 5.273859 0.507002 -2.459002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432162 0.000000 3 F 8.745007 4.675438 0.000000 4 O 4.599080 4.267203 6.292264 0.000000 5 N 5.062794 3.612766 6.180572 2.931884 0.000000 6 N 2.559950 5.330775 8.711161 3.120936 4.809654 7 N 5.918819 4.733958 6.522628 2.772956 1.349576 8 N 7.143227 4.963290 6.346471 4.780231 2.187854 9 N 9.345965 12.847932 15.782999 9.545847 11.102225 10 C 3.852170 2.893624 5.668617 1.404467 2.474013 11 C 2.830281 3.087551 6.363430 2.390145 3.835011 12 C 3.660290 2.960493 6.377686 2.405470 1.448185 13 C 5.010052 2.369567 4.135264 2.417545 2.906843 14 C 3.915719 4.081187 6.375878 2.817932 5.020737 15 C 1.746949 4.141862 7.832035 3.016740 4.301946 16 C 5.223518 1.350330 3.589127 3.734566 3.465516 17 C 6.250563 3.613364 3.610237 2.744956 3.649962 18 C 2.535297 6.253211 9.967953 4.388119 5.654708 19 C 6.531043 2.332581 2.343230 4.864557 4.503243 20 C 7.396871 4.108261 2.353438 4.133725 4.647535 21 C 5.944976 3.808274 6.071291 4.200138 1.340789 22 C 1.710571 6.002447 10.143842 5.126901 5.862528 23 C 7.490653 3.587934 1.339339 4.990651 4.982588 24 C 3.975845 7.632894 11.126885 5.186857 6.614566 25 C 7.060700 5.364252 6.578575 4.013784 2.088039 26 C 4.699053 8.713668 12.426434 6.544036 7.717720 27 C 4.972033 8.070562 11.074215 4.923148 6.727488 28 C 6.073395 9.990866 13.531459 7.469780 8.743494 29 C 6.289146 9.433286 12.295430 6.093077 7.879600 30 C 6.761309 10.319105 13.476715 7.279934 8.820025 31 C 8.185679 11.709795 14.736337 8.506077 10.059640 32 H 2.767027 2.330034 6.071182 3.303067 4.099630 33 H 3.264242 3.891022 7.434706 2.591558 2.072463 34 H 3.398995 2.306941 6.344343 3.353676 2.058784 35 H 4.381147 4.941349 6.929400 2.531004 5.190097 36 H 4.784537 3.889421 5.439443 3.105893 5.165053 37 H 3.825515 4.587290 7.060787 3.846847 5.932857 38 H 5.196585 4.597906 6.380306 0.976594 2.438817 39 H 6.459338 4.491091 4.495557 2.323815 3.846879 40 H 6.934029 2.569886 2.608296 5.837166 5.206546 41 H 8.352525 5.192146 2.596902 4.754195 5.442635 42 H 5.850870 3.435548 6.099538 4.875127 2.130536 43 H 2.445703 6.812705 11.103260 6.170978 6.685766 44 H 7.994977 6.365203 7.069708 4.607516 3.129288 45 H 4.430028 8.679446 12.659830 7.031596 7.939497 46 H 4.903172 7.460079 10.156492 4.012177 6.099925 47 H 6.772283 10.843126 14.521679 8.502998 9.634936 48 H 7.113049 9.917373 12.419442 6.258669 8.206055 6 7 8 9 10 6 N 0.000000 7 N 5.089235 0.000000 8 N 6.960694 2.252593 0.000000 9 N 7.607937 10.711363 12.708438 0.000000 10 C 3.228974 2.969197 4.488518 10.383601 0.000000 11 C 2.494372 4.447208 5.930201 10.045342 1.559860 12 C 3.583582 2.425690 3.605315 10.439409 1.545771 13 C 4.668142 3.409887 4.387509 11.823516 1.533438 14 C 3.020351 5.376171 7.010443 10.089690 2.549932 15 C 1.298395 4.883942 6.488273 8.867115 2.553525 16 C 5.518284 4.296719 4.661817 12.923269 2.574598 17 C 5.494490 3.689491 4.701863 12.215238 2.546867 18 C 1.376458 5.986165 7.753944 6.861555 4.435214 19 C 6.848031 5.215914 5.205055 14.218815 3.864240 20 C 6.829413 4.714639 5.238595 13.567711 3.841985 21 C 6.055224 2.196919 1.323602 12.294257 3.595388 22 C 2.313980 6.462203 7.934787 7.769788 4.806275 23 C 7.390366 5.364984 5.452619 14.488715 4.329278 24 C 2.452840 6.708488 8.608839 5.392189 5.547160 25 C 6.398579 1.322758 1.352543 11.754356 4.117092 26 C 3.742692 7.861818 9.649438 4.830590 6.825989 27 C 2.828200 6.551917 8.633008 4.831304 5.621538 28 C 4.876616 8.728896 10.584393 3.509153 7.927967 29 C 4.213098 7.565121 9.662879 3.509552 6.913494 30 C 5.069318 8.600146 10.594722 2.590996 7.970651 31 C 6.463617 9.735353 11.736306 1.162647 9.288944 32 H 3.327907 4.959492 6.083616 10.933698 2.142340 33 H 2.968736 2.731017 4.161787 9.466794 2.159887 34 H 4.064876 3.300894 3.916778 11.121006 2.193441 35 H 2.790597 5.286418 7.161397 9.306717 2.828406 36 H 4.058428 5.499299 6.960384 11.055011 2.764571 37 H 3.253014 6.380771 7.969941 10.127986 3.498805 38 H 3.785904 1.920702 4.050639 9.726155 1.932115 39 H 5.267755 3.538364 4.940436 11.513873 2.709062 40 H 7.579955 6.052466 5.760324 15.058170 4.726857 41 H 7.571209 5.290340 5.824522 13.976803 4.712022 42 H 6.406877 3.226046 2.152622 12.900086 4.004850 43 H 3.357992 7.320348 8.676173 7.741307 5.825170 44 H 7.101242 2.102418 2.149518 11.917645 4.950852 45 H 4.107157 8.248424 9.875209 5.631546 7.109791 46 H 2.446760 5.840165 8.001002 5.650723 4.851808 47 H 5.843290 9.663062 11.440144 3.491948 8.902136 48 H 4.842025 7.727659 9.886942 3.492816 7.247935 11 12 13 14 15 11 C 0.000000 12 C 2.543780 0.000000 13 C 2.523920 2.526538 0.000000 14 C 1.529602 3.901600 3.066820 0.000000 15 C 1.504669 2.905843 3.870850 2.486046 0.000000 16 C 3.155002 3.098602 1.395184 3.813835 4.486242 17 C 3.570317 3.635318 1.396236 3.628775 4.915888 18 C 3.672266 4.448604 5.905110 4.275813 2.218635 19 C 4.435391 4.400139 2.450317 4.833230 5.824308 20 C 4.744218 4.800089 2.441070 4.682218 6.168737 21 C 4.896581 2.531017 3.610464 6.111653 5.431183 22 C 3.910925 4.574172 6.187965 4.755840 2.436382 23 C 5.069460 5.082563 2.795935 5.174964 6.525860 24 C 4.938052 5.574725 7.043082 5.327170 3.582203 25 C 5.634149 3.475044 4.214501 6.560500 6.142496 26 C 6.168076 6.693895 8.331476 6.610945 4.727958 27 C 5.218433 5.850913 7.066334 5.360393 4.120150 28 C 7.359421 7.827828 9.436975 7.683435 5.975107 29 C 6.580615 7.117671 8.336107 6.633001 5.505229 30 C 7.541474 8.017860 9.444043 7.697624 6.304781 31 C 8.915588 9.341542 10.743630 9.002621 7.714935 32 H 1.094347 2.812710 2.633197 2.149565 2.107357 33 H 2.798517 1.093069 3.463508 4.149116 2.578836 34 H 2.762665 1.089969 2.829507 4.230644 3.124304 35 H 2.165234 4.184447 3.537882 1.091003 2.743972 36 H 2.170673 4.235074 2.692517 1.093009 3.440970 37 H 2.163053 4.699240 4.008473 1.093031 2.718641 38 H 3.219993 2.409575 2.727403 3.781259 3.745975 39 H 3.761877 3.869125 2.130305 3.645769 4.943745 40 H 5.144990 5.084764 3.426268 5.607901 6.464239 41 H 5.628968 5.707669 3.426334 5.391194 7.027020 42 H 5.087214 2.870634 3.920409 6.388243 5.615960 43 H 4.945031 5.451095 7.189476 5.796437 3.496318 44 H 6.481093 4.458036 5.011625 7.275107 6.978799 45 H 6.355536 6.852479 8.593770 6.926455 4.858991 46 H 4.565236 5.271655 6.228377 4.588503 3.712594 47 H 8.299001 8.720207 10.417285 8.663071 6.871714 48 H 7.043740 7.563210 8.590951 6.955327 6.136055 16 17 18 19 20 16 C 0.000000 17 C 2.371198 0.000000 18 C 6.639468 6.814178 0.000000 19 C 1.384647 2.782725 7.998161 0.000000 20 C 2.758233 1.391182 8.148955 2.424686 0.000000 21 C 3.746715 4.287240 6.824489 4.503496 4.969096 22 C 6.654887 7.290086 1.372952 8.007845 8.556577 23 C 2.367533 2.385217 8.644684 1.386493 1.385650 24 C 7.915232 7.795587 1.469595 9.265398 9.163709 25 C 4.878789 4.315840 7.250435 5.544489 5.042046 26 C 9.121671 9.148383 2.509707 10.487325 10.514263 27 C 8.123310 7.584361 2.480819 9.421983 8.953357 28 C 10.318940 10.144070 3.778384 11.676524 11.522344 29 C 9.444194 8.752743 3.760298 10.725709 10.111162 30 C 10.468910 9.972121 4.270589 11.790216 11.344808 31 C 11.814674 11.190042 5.698917 13.121305 12.552706 32 H 2.736457 3.855900 4.305564 3.967291 4.822554 33 H 4.135457 4.487582 3.627076 5.466054 5.743008 34 H 2.890899 4.123295 4.786308 4.166943 5.116930 35 H 4.548245 3.839414 4.089958 5.566623 4.988649 36 H 3.347733 3.002784 5.342449 4.129372 3.842865 37 H 4.527947 4.630757 4.294736 5.489720 5.574406 38 H 4.015653 2.894206 4.927936 5.069431 4.213882 39 H 3.351906 1.084163 6.606257 3.866827 2.148173 40 H 2.152378 3.866107 8.649802 1.083437 3.410914 41 H 3.842265 2.165456 8.917619 3.400447 1.084115 42 H 3.678348 4.782581 7.098081 4.363413 5.344103 43 H 7.573376 8.329327 2.219674 8.915677 9.582595 44 H 5.764702 4.863780 7.954744 6.325500 5.494914 45 H 9.239790 9.535897 2.744090 10.609302 10.877109 46 H 7.367105 6.631336 2.668262 8.619303 7.986956 47 H 11.246719 11.171031 4.653917 12.613754 12.548640 48 H 9.788493 8.839968 4.627898 11.014273 10.163895 21 22 23 24 25 21 C 0.000000 22 C 6.868358 0.000000 23 C 5.041138 8.845429 0.000000 24 C 7.823054 2.537188 9.799229 0.000000 25 C 2.089322 7.656702 5.591687 7.949909 0.000000 26 C 8.851416 3.024304 11.096834 1.402878 9.051074 27 C 8.008847 3.774890 9.763661 1.402342 7.784669 28 C 9.895077 4.407414 12.201989 2.424291 9.882084 29 C 9.146239 4.956406 10.997829 2.425187 8.731677 30 C 10.033236 5.215348 12.162263 2.801194 9.740564 31 C 11.262102 6.620061 13.432732 4.229542 10.820349 32 H 4.932991 4.210309 4.840736 5.685470 6.024401 33 H 3.200787 3.816696 6.125412 4.657444 3.870429 34 H 2.644477 4.598766 5.106845 6.053404 4.134534 35 H 6.394988 4.865794 5.723596 4.891349 6.514950 36 H 6.131376 5.779660 4.312737 6.391257 6.561404 37 H 6.993057 4.636408 5.929821 5.351600 7.579759 38 H 3.676147 5.658344 5.116308 5.622954 3.138600 39 H 4.674400 7.273005 3.372230 7.418375 4.259537 40 H 5.015020 8.508998 2.162200 9.980800 6.293540 41 H 5.753969 9.429112 2.144646 9.835888 5.507061 42 H 1.081216 6.935832 5.139078 8.211620 3.149089 43 H 7.604272 1.080659 9.816775 2.947140 8.462323 44 H 3.135094 8.475897 6.178535 8.513744 1.081471 45 H 8.987473 2.727079 11.337772 2.164896 9.413436 46 H 7.420299 4.040093 8.862521 2.146384 7.092316 47 H 10.738309 5.066887 13.190048 3.407388 10.785013 48 H 9.486556 5.898558 11.154049 3.408600 8.849035 26 27 28 29 30 26 C 0.000000 27 C 2.414014 0.000000 28 C 1.384381 2.787993 0.000000 29 C 2.789156 1.385311 2.426810 0.000000 30 C 2.411084 2.410260 1.402388 1.401199 0.000000 31 C 3.716466 3.716620 2.451684 2.451513 1.428348 32 H 6.805652 6.137967 8.073051 7.516756 8.388803 33 H 5.718720 4.992279 6.826632 6.228690 7.051236 34 H 7.066367 6.531379 8.290749 7.838511 8.636939 35 H 6.236477 4.668407 7.174496 5.856026 7.015901 36 H 7.691862 6.349561 8.748905 7.590027 8.708977 37 H 6.523302 5.526133 7.616433 6.778023 7.731872 38 H 6.934502 5.298956 7.793883 6.375320 7.554327 39 H 8.800729 7.028188 9.688498 8.104101 9.382895 40 H 11.144047 10.245421 12.382104 11.576597 12.585398 41 H 11.212270 9.494287 12.147255 10.574157 11.861365 42 H 9.172131 8.556607 10.295850 9.749774 10.563654 43 H 2.916258 4.321502 4.252187 5.321248 5.296577 44 H 9.613563 8.199708 10.333039 9.026243 10.067042 45 H 1.084913 3.404065 2.129884 3.873978 3.387560 46 H 3.392588 1.084125 3.872043 2.146896 3.396682 47 H 2.146241 3.872699 1.084713 3.409412 2.159070 48 H 3.874000 2.147929 3.409593 1.084852 2.157894 31 32 33 34 35 31 C 0.000000 32 H 9.788710 0.000000 33 H 8.369896 3.255929 0.000000 34 H 9.999627 2.600982 1.779340 0.000000 35 H 8.256751 3.058709 4.261678 4.741593 0.000000 36 H 9.987232 2.497086 4.715049 4.522394 1.776218 37 H 9.039423 2.474230 4.855763 4.871375 1.774261 38 H 8.723277 4.031816 2.595818 3.460800 3.484794 39 H 10.532079 4.316021 4.525094 4.582764 3.536718 40 H 13.943219 4.492147 6.143911 4.647252 6.436905 41 H 13.006189 5.802482 6.596179 6.117159 5.550589 42 H 11.838575 4.894184 3.584029 2.543844 6.828518 43 H 6.630628 5.142836 4.655556 5.379106 5.922599 44 H 11.050451 6.955807 4.764845 5.186741 7.109903 45 H 4.579604 6.838687 5.892831 7.063552 6.711812 46 H 4.595460 5.570435 4.536529 6.046383 3.793264 47 H 2.674689 8.950850 7.699329 9.117999 8.199733 48 H 2.674595 8.045715 6.739425 8.377763 6.063286 36 37 38 39 40 36 H 0.000000 37 H 1.772518 0.000000 38 H 3.982975 4.816430 0.000000 39 H 3.162218 4.703606 2.407957 0.000000 40 H 4.932213 6.134166 6.047973 4.950172 0.000000 41 H 4.514672 6.282276 4.762972 2.499063 4.299246 42 H 6.395756 7.167228 4.506833 5.345039 4.654814 43 H 6.815351 5.597509 6.652408 8.333483 9.348848 44 H 7.244769 8.325766 3.662139 4.641370 7.109462 45 H 8.011630 6.752932 7.442873 9.300399 11.177133 46 H 5.506963 4.893872 4.417593 6.019370 9.494818 47 H 9.739814 8.539465 8.813592 10.742154 13.281388 48 H 7.828146 7.177971 6.481670 8.085693 11.922805 41 42 43 44 45 41 H 0.000000 42 H 6.218662 0.000000 43 H 10.474262 7.599159 0.000000 44 H 5.769265 4.166360 9.283797 0.000000 45 H 11.647427 9.185828 2.250511 10.058079 0.000000 46 H 8.480502 8.030228 4.793961 7.482929 4.296858 47 H 13.195686 11.091916 4.699713 11.242457 2.452087 48 H 10.522006 10.177941 6.343769 9.027008 4.958798 46 47 48 46 H 0.000000 47 H 4.956755 0.000000 48 H 2.479780 4.305221 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757898 0.0624366 0.0596411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6499139086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000001 -0.000365 0.000163 Rot= 1.000000 -0.000250 -0.000025 0.000038 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3483 3057. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3373 2492. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75094235 A.U. after 8 cycles NFock= 8 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 0.000012307 -0.000001572 0.000027088 2 9 -0.000000726 -0.000003944 0.000003564 3 9 0.000031669 0.000005281 0.000008616 4 8 0.000008334 0.000017476 0.000019277 5 7 0.000072444 0.000006753 -0.000010274 6 7 -0.000004767 0.000006578 -0.000026856 7 7 -0.000009180 -0.000036655 -0.000025709 8 7 -0.000028142 0.000010449 0.000028618 9 7 0.000025885 0.000012055 -0.000022326 10 6 -0.000023229 0.000032152 -0.000027350 11 6 0.000001393 -0.000035559 0.000001172 12 6 -0.000007439 0.000011180 0.000037530 13 6 0.000011728 -0.000001708 0.000026812 14 6 0.000003564 -0.000000270 -0.000005806 15 6 -0.000008600 -0.000007511 -0.000008750 16 6 -0.000026880 -0.000000973 -0.000023635 17 6 -0.000013784 -0.000002934 -0.000013600 18 6 -0.000001532 -0.000010760 0.000007211 19 6 0.000041359 -0.000002382 0.000033353 20 6 0.000020578 0.000010180 0.000001219 21 6 -0.000054346 0.000003451 -0.000007484 22 6 0.000006032 -0.000000200 -0.000012696 23 6 -0.000055529 -0.000004057 -0.000024756 24 6 0.000004714 0.000005094 0.000007033 25 6 0.000020759 -0.000005127 0.000034005 26 6 -0.000003946 -0.000013417 0.000020568 27 6 0.000004595 0.000008280 -0.000023062 28 6 0.000031077 0.000001935 0.000010045 29 6 -0.000015374 0.000004306 -0.000018699 30 6 -0.000001251 0.000004011 -0.000015240 31 6 -0.000038466 -0.000014606 0.000040062 32 1 -0.000003124 0.000012536 -0.000009215 33 1 0.000000408 -0.000009011 -0.000008740 34 1 0.000008254 0.000007617 -0.000005798 35 1 0.000002796 0.000001601 -0.000005615 36 1 0.000006038 0.000003528 0.000000122 37 1 -0.000003219 0.000005495 0.000000002 38 1 -0.000007565 -0.000014616 0.000003222 39 1 -0.000003337 0.000003626 -0.000001307 40 1 -0.000009056 -0.000001402 -0.000005296 41 1 -0.000004121 0.000003091 -0.000002564 42 1 0.000011157 -0.000006037 -0.000000164 43 1 0.000000054 -0.000008354 0.000000472 44 1 0.000003583 -0.000003369 0.000006463 45 1 -0.000005858 0.000004054 -0.000012281 46 1 0.000004441 0.000002799 0.000002111 47 1 -0.000002456 -0.000001316 -0.000002687 48 1 -0.000001245 0.000002251 0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072444 RMS 0.000017154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034287 RMS 0.000009331 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.24D-07 DEPred=-1.06D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.65D-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 --- 0.00005 0.00163 0.00366 0.00503 0.00652 Eigenvalues --- 0.00804 0.00999 0.01303 0.01385 0.01521 Eigenvalues --- 0.01737 0.01802 0.01938 0.01997 0.02063 Eigenvalues --- 0.02074 0.02135 0.02141 0.02176 0.02181 Eigenvalues --- 0.02183 0.02184 0.02205 0.02212 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02278 0.02286 Eigenvalues --- 0.02404 0.02487 0.02520 0.02904 0.03915 Eigenvalues --- 0.04380 0.04880 0.04959 0.05107 0.05507 Eigenvalues --- 0.05629 0.05696 0.05889 0.05999 0.06535 Eigenvalues --- 0.06893 0.08099 0.08964 0.09409 0.12759 Eigenvalues --- 0.14712 0.15782 0.15985 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16031 Eigenvalues --- 0.16077 0.16118 0.16287 0.16591 0.17127 Eigenvalues --- 0.17911 0.18852 0.20895 0.21997 0.22247 Eigenvalues --- 0.22651 0.22981 0.23484 0.24066 0.24083 Eigenvalues --- 0.24318 0.24777 0.24940 0.25006 0.25016 Eigenvalues --- 0.25174 0.25479 0.25696 0.26085 0.26284 Eigenvalues --- 0.27775 0.28350 0.29326 0.29995 0.31128 Eigenvalues --- 0.32073 0.33392 0.33876 0.34434 0.34480 Eigenvalues --- 0.34513 0.34613 0.34799 0.35097 0.35214 Eigenvalues --- 0.35403 0.35407 0.35477 0.35483 0.35552 Eigenvalues --- 0.35627 0.35706 0.35880 0.35907 0.36045 Eigenvalues --- 0.37127 0.41386 0.41704 0.42410 0.42897 Eigenvalues --- 0.43424 0.43581 0.45411 0.46123 0.46399 Eigenvalues --- 0.46826 0.47197 0.47467 0.47636 0.47806 Eigenvalues --- 0.48462 0.48945 0.49236 0.50913 0.52466 Eigenvalues --- 0.53623 0.54527 0.56977 0.60718 0.62025 Eigenvalues --- 0.63653 0.71454 1.29064 Eigenvalue 1 is 5.27D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50886 0.50735 0.47665 0.47514 0.06385 D86 D102 D4 D111 D88 1 0.06352 0.06235 -0.05280 -0.04931 0.03253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.70266932D-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: 0.95139 1.31897 -1.10580 -0.16456 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00503706 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30126 0.00002 -0.00019 0.00011 -0.00008 3.30118 R2 3.23251 -0.00000 0.00001 -0.00002 -0.00002 3.23249 R3 2.55175 0.00000 -0.00004 0.00002 -0.00002 2.55173 R4 2.53098 -0.00003 0.00006 -0.00005 0.00001 2.53099 R5 2.65406 -0.00002 0.00007 -0.00005 0.00002 2.65408 R6 1.84549 -0.00001 0.00003 -0.00003 0.00001 1.84550 R7 2.55033 -0.00002 0.00005 -0.00003 0.00002 2.55035 R8 2.73667 -0.00003 0.00003 -0.00004 -0.00001 2.73666 R9 2.53372 0.00003 -0.00005 0.00004 -0.00000 2.53372 R10 2.45361 0.00001 0.00001 0.00000 0.00001 2.45363 R11 2.60113 0.00001 -0.00003 0.00004 0.00001 2.60114 R12 2.49965 0.00001 0.00001 -0.00000 0.00001 2.49966 R13 2.50124 -0.00001 0.00000 -0.00000 0.00000 2.50125 R14 2.55594 0.00002 -0.00006 0.00004 -0.00002 2.55592 R15 2.19709 0.00003 -0.00002 0.00002 0.00000 2.19709 R16 2.94771 0.00002 -0.00009 0.00007 -0.00002 2.94769 R17 2.92108 0.00000 -0.00001 0.00002 0.00001 2.92109 R18 2.89778 0.00001 0.00004 0.00000 0.00004 2.89782 R19 2.89053 -0.00000 0.00002 -0.00001 0.00002 2.89055 R20 2.84341 0.00000 0.00002 -0.00000 0.00002 2.84343 R21 2.06802 -0.00001 0.00001 -0.00002 -0.00001 2.06800 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00000 2.06560 R23 2.05974 -0.00001 0.00002 -0.00003 -0.00001 2.05974 R24 2.63652 0.00000 0.00006 -0.00002 0.00004 2.63656 R25 2.63850 0.00002 -0.00007 0.00005 -0.00002 2.63849 R26 2.06170 0.00000 -0.00001 0.00001 0.00000 2.06170 R27 2.06549 -0.00001 0.00001 -0.00002 -0.00000 2.06549 R28 2.06553 -0.00000 0.00000 -0.00001 -0.00001 2.06552 R29 2.61660 -0.00002 0.00000 -0.00002 -0.00002 2.61658 R30 2.62895 -0.00001 0.00005 -0.00003 0.00002 2.62897 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59450 -0.00000 0.00004 -0.00001 0.00002 2.59453 R33 2.77713 0.00000 0.00005 -0.00000 0.00005 2.77719 R34 2.62009 0.00002 -0.00000 0.00002 0.00002 2.62011 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61850 0.00001 -0.00005 0.00003 -0.00002 2.61848 R37 2.04868 0.00000 -0.00001 0.00001 0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 -0.00000 2.04320 R39 2.04215 0.00000 -0.00003 0.00001 -0.00002 2.04213 R40 2.65106 0.00000 0.00003 0.00001 0.00004 2.65109 R41 2.65004 0.00002 -0.00000 0.00003 0.00003 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61610 0.00001 -0.00004 0.00002 -0.00002 2.61608 R44 2.05019 -0.00001 0.00002 -0.00003 -0.00000 2.05019 R45 2.61786 -0.00001 0.00001 -0.00002 -0.00001 2.61785 R46 2.04870 -0.00001 -0.00001 -0.00001 -0.00002 2.04868 R47 2.65013 0.00001 0.00001 0.00001 0.00002 2.65015 R48 2.04981 -0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64788 0.00001 -0.00004 0.00003 -0.00001 2.64787 R50 2.05007 -0.00000 0.00001 -0.00001 0.00000 2.05008 R51 2.69919 -0.00002 0.00002 -0.00003 -0.00002 2.69917 A1 1.56378 -0.00000 0.00003 -0.00002 0.00001 1.56379 A2 1.86932 -0.00001 -0.00001 -0.00002 -0.00003 1.86929 A3 2.09763 0.00000 -0.00005 0.00004 -0.00001 2.09762 A4 1.91094 0.00001 0.00000 0.00001 0.00001 1.91095 A5 2.27394 -0.00002 0.00004 -0.00005 -0.00000 2.27393 A6 1.95564 -0.00001 0.00002 -0.00001 0.00001 1.95565 A7 1.79358 -0.00002 -0.00001 -0.00001 -0.00003 1.79356 A8 1.79154 -0.00003 0.00004 -0.00005 -0.00001 1.79154 A9 1.87373 0.00001 -0.00004 0.00002 -0.00002 1.87371 A10 1.90503 -0.00001 -0.00000 -0.00002 -0.00002 1.90501 A11 1.93159 -0.00000 -0.00000 -0.00001 -0.00001 1.93158 A12 1.91962 -0.00001 0.00009 -0.00008 0.00001 1.91963 A13 1.90863 -0.00000 0.00004 0.00000 0.00004 1.90867 A14 1.92461 0.00001 -0.00009 0.00008 -0.00000 1.92461 A15 1.94163 0.00002 -0.00007 0.00007 0.00000 1.94163 A16 1.96971 -0.00000 0.00010 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0.00004 -0.00003 0.00001 -3.14005 D97 3.14072 0.00000 -0.00005 0.00004 -0.00001 3.14071 D98 -0.00230 0.00000 -0.00005 0.00003 -0.00001 -0.00232 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.13806 -0.00000 0.00000 -0.00001 -0.00001 3.13806 D101 -3.13867 -0.00000 -0.00046 -0.00005 -0.00051 -3.13918 D102 0.00744 -0.00000 -0.00111 -0.00010 -0.00121 0.00622 D103 0.00245 -0.00000 -0.00052 -0.00001 -0.00053 0.00191 D104 -3.13463 -0.00000 -0.00117 -0.00006 -0.00124 -3.13587 D105 3.13924 0.00000 0.00036 0.00007 0.00043 3.13967 D106 -0.00079 0.00000 0.00027 0.00004 0.00031 -0.00048 D107 -0.00189 0.00000 0.00043 0.00003 0.00045 -0.00144 D108 3.14127 0.00000 0.00033 0.00000 0.00033 -3.14158 D109 -0.00133 -0.00000 0.00027 -0.00002 0.00025 -0.00107 D110 -3.14079 -0.00000 -0.00007 -0.00001 -0.00008 -3.14087 D111 3.13583 0.00000 0.00091 0.00003 0.00094 3.13677 D112 -0.00364 0.00000 0.00057 0.00004 0.00061 -0.00303 D113 0.00022 -0.00000 -0.00008 -0.00001 -0.00009 0.00013 D114 -3.14049 -0.00000 -0.00017 -0.00003 -0.00020 -3.14069 D115 3.14022 0.00000 0.00002 0.00001 0.00003 3.14025 D116 -0.00049 -0.00000 -0.00008 -0.00000 -0.00008 -0.00057 D117 -0.00039 0.00000 0.00009 0.00003 0.00012 -0.00027 D118 -3.14127 0.00000 -0.00009 0.00004 -0.00005 -3.14132 D119 3.13908 0.00000 0.00043 0.00002 0.00045 3.13954 D120 -0.00179 0.00000 0.00025 0.00003 0.00028 -0.00151 D121 0.00094 -0.00000 -0.00018 -0.00002 -0.00020 0.00074 D122 -3.14137 -0.00000 -0.00000 -0.00003 -0.00003 -3.14140 D123 -3.14153 -0.00000 -0.00009 -0.00000 -0.00009 3.14156 D124 -0.00066 0.00000 0.00009 -0.00001 0.00008 -0.00058 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.033798 0.000006 NO RMS Displacement 0.005038 0.000004 NO Predicted change in Energy=-1.024401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750650 -1.705439 2.564650 2 9 0 -3.564021 -1.128879 1.732083 3 9 0 -6.999963 -1.092883 -1.438496 4 8 0 -0.863759 0.287509 -1.253166 5 7 0 -2.130626 2.033192 0.732708 6 7 0 1.549671 -1.021689 0.230712 7 7 0 -1.827331 2.736217 -0.378666 8 7 0 -3.506327 3.734380 0.743333 9 7 0 8.651478 0.930885 -1.675191 10 6 0 -1.554047 -0.210404 -0.135961 11 6 0 -0.885160 -1.562940 0.259481 12 6 0 -1.431276 0.799826 1.027563 13 6 0 -3.029643 -0.453153 -0.475353 14 6 0 -0.803861 -2.511951 -0.937382 15 6 0 0.478801 -1.384246 0.869180 16 6 0 -3.962275 -0.896254 0.462973 17 6 0 -3.507780 -0.239151 -1.769585 18 6 0 2.650152 -0.968518 1.055797 19 6 0 -5.297460 -1.118620 0.171330 20 6 0 -4.839400 -0.448700 -2.113520 21 6 0 -3.133060 2.638805 1.385446 22 6 0 2.402171 -1.308279 2.362740 23 6 0 -5.713092 -0.885384 -1.130685 24 6 0 3.946008 -0.567142 0.490602 25 6 0 -2.682277 3.744344 -0.329136 26 6 0 5.116220 -0.551220 1.264212 27 6 0 4.023229 -0.187887 -0.857288 28 6 0 6.326694 -0.167041 0.713176 29 6 0 5.228829 0.197939 -1.420087 30 6 0 6.389924 0.210919 -0.635849 31 6 0 7.636604 0.607748 -1.208967 32 1 0 -1.527081 -2.011335 1.023982 33 1 0 -0.373694 1.029544 1.181007 34 1 0 -1.848187 0.397701 1.950875 35 1 0 -0.148361 -2.097978 -1.704998 36 1 0 -1.795062 -2.672808 -1.369022 37 1 0 -0.404936 -3.479268 -0.621365 38 1 0 -1.063513 1.241621 -1.312411 39 1 0 -2.801409 0.094402 -2.521379 40 1 0 -5.984636 -1.461401 0.935614 41 1 0 -5.198140 -0.279504 -3.122474 42 1 0 -3.546368 2.257585 2.308956 43 1 0 3.084902 -1.346018 3.199549 44 1 0 -2.702244 4.509323 -1.093327 45 1 0 5.088793 -0.844430 2.308390 46 1 0 3.119449 -0.199867 -1.455903 47 1 0 7.225550 -0.159032 1.320298 48 1 0 5.277460 0.490297 -2.463672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431926 0.000000 3 F 8.744850 4.675421 0.000000 4 O 4.599334 4.267233 6.292283 0.000000 5 N 5.063114 3.612765 6.180366 2.931903 0.000000 6 N 2.559924 5.330614 8.711347 3.120983 4.809250 7 N 5.919240 4.733954 6.522374 2.772975 1.349586 8 N 7.143576 4.963089 6.345734 4.780177 2.187855 9 N 9.346098 12.847979 15.783513 9.546297 11.102559 10 C 3.852279 2.893645 5.668630 1.404479 2.474016 11 C 2.830191 3.087598 6.363560 2.390129 3.835009 12 C 3.660572 2.960550 6.377623 2.405466 1.448179 13 C 5.010035 2.369586 4.135255 2.417566 2.906812 14 C 3.915507 4.081349 6.376249 2.817850 5.020740 15 C 1.746907 4.141766 7.832125 3.016883 4.301932 16 C 5.223360 1.350319 3.589122 3.734599 3.465451 17 C 6.250585 3.613373 3.610239 2.744978 3.649872 18 C 2.535310 6.252921 9.968033 4.388221 5.654245 19 C 6.530847 2.332566 2.343229 4.864574 4.503099 20 C 7.396846 4.108272 2.353436 4.133755 4.647393 21 C 5.945265 3.808061 6.070674 4.200070 1.340786 22 C 1.710563 6.002112 10.143762 5.127144 5.862480 23 C 7.490524 3.587930 1.339343 4.990662 4.982407 24 C 3.975891 7.632651 11.127089 5.187005 6.614063 25 C 7.061099 5.364178 6.578135 4.013795 2.088031 26 C 4.699102 8.712013 12.425776 6.542233 7.712227 27 C 4.972162 8.071968 11.075540 4.925990 6.732845 28 C 6.073457 9.989471 13.530952 7.468315 8.738859 29 C 6.289281 9.434555 12.296744 6.095533 7.884431 30 C 6.761437 10.319069 13.477137 7.280307 8.820057 31 C 8.185804 11.709810 14.736822 8.506509 10.059860 32 H 2.766820 2.330077 6.071226 3.303040 4.099671 33 H 3.264774 3.891101 7.434645 2.591521 2.072460 34 H 3.399099 2.307033 6.344326 3.353672 2.058770 35 H 4.380890 4.941600 6.930057 2.531105 5.190217 36 H 4.784373 3.889702 5.439852 3.105514 5.164911 37 H 3.825251 4.587251 7.060944 3.846856 5.932853 38 H 5.196917 4.597908 6.380223 0.976597 2.438817 39 H 6.459430 4.491095 4.495569 2.323821 3.846809 40 H 6.933786 2.569886 2.608273 5.837193 5.206414 41 H 8.352530 5.192159 2.596909 4.754227 5.442484 42 H 5.851093 3.435292 6.098882 4.875069 2.130548 43 H 2.445611 6.812399 11.103154 6.171467 6.686262 44 H 7.995407 6.365134 7.069247 4.607525 3.129277 45 H 4.430179 8.676648 12.658551 7.028431 7.929911 46 H 4.903346 7.462914 10.158754 4.018033 6.110635 47 H 6.772305 10.840895 14.520614 8.500532 9.627519 48 H 7.113177 9.919570 12.421456 6.262669 8.214445 6 7 8 9 10 6 N 0.000000 7 N 5.088943 0.000000 8 N 6.960323 2.252607 0.000000 9 N 7.607935 10.711940 12.709094 0.000000 10 C 3.228885 2.969203 4.488416 10.383858 0.000000 11 C 2.494430 4.447209 5.930112 10.045376 1.559852 12 C 3.583145 2.425685 3.605306 10.439539 1.545777 13 C 4.668177 3.409836 4.387238 11.823865 1.533460 14 C 3.020668 5.376144 7.010334 10.089644 2.549936 15 C 1.298403 4.884013 6.488253 8.867147 2.553564 16 C 5.518263 4.296648 4.661466 12.923504 2.574621 17 C 5.494667 3.689360 4.701458 12.215787 2.546885 18 C 1.376464 5.985867 7.753523 6.861629 4.435123 19 C 6.848074 5.215750 5.204513 14.219106 3.864249 20 C 6.829639 4.714443 5.238020 13.568316 3.842014 21 C 6.054799 2.196931 1.323602 12.294708 3.595268 22 C 2.313964 6.462348 7.934812 7.769980 4.806297 23 C 7.390515 5.364761 5.451970 14.489175 4.329287 24 C 2.452874 6.708149 8.608384 5.392234 5.547112 25 C 6.398272 1.322765 1.352534 11.755060 4.117069 26 C 3.742958 7.856156 9.642925 4.830609 6.824156 27 C 2.827978 6.558088 8.639467 4.831284 5.623773 28 C 4.876796 8.724056 10.578766 3.509183 7.926474 29 C 4.212937 7.570787 9.669011 3.509532 6.915427 30 C 5.069349 8.600382 10.594938 2.590987 7.970827 31 C 6.463629 9.735803 11.736790 1.162649 9.289176 32 H 3.327924 4.959518 6.083537 10.933676 2.142322 33 H 2.968156 2.731002 4.161861 9.466854 2.159887 34 H 4.064366 3.300886 3.916761 11.120954 2.193443 35 H 2.790821 5.286543 7.161471 9.306560 2.828562 36 H 4.058642 5.499036 6.960067 11.054887 2.764409 37 H 3.253647 6.380781 7.969803 10.128111 3.498792 38 H 3.785833 1.920707 4.050589 9.726727 1.932107 39 H 5.267975 3.538253 4.940111 11.514528 2.709066 40 H 7.579975 6.052314 5.759786 15.058393 4.726879 41 H 7.571502 5.290123 5.823913 13.977538 4.712053 42 H 6.406430 3.226064 2.152604 12.900427 4.004739 43 H 3.357993 7.321086 8.676851 7.741715 5.825384 44 H 7.100982 2.102408 2.149513 11.918506 4.950831 45 H 4.107743 8.238573 9.863620 5.631465 7.106628 46 H 2.446276 5.852492 8.013480 5.650667 4.856328 47 H 5.843542 9.655237 11.430867 3.492012 8.899699 48 H 4.841717 7.737537 9.897671 3.492824 7.251118 11 12 13 14 15 11 C 0.000000 12 C 2.543787 0.000000 13 C 2.523969 2.526557 0.000000 14 C 1.529612 3.901605 3.066957 0.000000 15 C 1.504678 2.905796 3.870903 2.486083 0.000000 16 C 3.155078 3.098614 1.395205 3.814060 4.486235 17 C 3.570387 3.635296 1.396226 3.628961 4.916010 18 C 3.672313 4.448133 5.905091 4.276114 2.218652 19 C 4.435491 4.400108 2.450313 4.833533 5.824323 20 C 4.744332 4.800055 2.441072 4.682508 6.168875 21 C 4.896479 2.531006 3.610190 6.111545 5.431115 22 C 3.910894 4.574070 6.187941 4.755867 2.436358 23 C 5.069573 5.082511 2.795922 5.175291 6.525938 24 C 4.938139 5.574236 7.043137 5.327540 3.582249 25 C 5.634125 3.475029 4.214383 6.560460 6.142542 26 C 6.168437 6.689621 8.330114 6.613535 4.728174 27 C 5.218259 5.854901 7.068186 5.358030 4.120065 28 C 7.359701 7.824306 9.435863 7.685555 5.975263 29 C 6.580464 7.121113 8.337794 6.630977 5.505163 30 C 7.541554 8.017788 9.444311 7.697758 6.304842 31 C 8.915643 9.341595 10.743954 9.002651 7.714977 32 H 1.094341 2.812795 2.633178 2.149561 2.107313 33 H 2.798532 1.093067 3.463523 4.149073 2.578831 34 H 2.762670 1.089966 2.829553 4.230688 3.124144 35 H 2.165252 4.184498 3.538257 1.091003 2.743928 36 H 2.170657 4.234990 2.692527 1.093008 3.440987 37 H 2.163058 4.699254 4.008464 1.093028 2.718793 38 H 3.219972 2.409546 2.727379 3.781186 3.746098 39 H 3.761911 3.869093 2.130289 3.645864 4.943893 40 H 5.145107 5.084751 3.426277 5.608226 6.464240 41 H 5.629087 5.707629 3.426336 5.391487 7.027191 42 H 5.087119 2.870652 3.920138 6.388155 5.615859 43 H 4.944941 5.451425 7.189560 5.796212 3.496261 44 H 6.481069 4.458015 5.011512 7.275058 6.978871 45 H 6.356288 6.845100 8.591352 6.931019 4.859501 46 H 4.564800 5.279781 6.231931 4.583334 3.712383 47 H 8.299392 8.714685 10.415366 8.666302 6.871919 48 H 7.043382 7.569126 8.593688 6.951656 6.135873 16 17 18 19 20 16 C 0.000000 17 C 2.371217 0.000000 18 C 6.639342 6.814315 0.000000 19 C 1.384637 2.782728 7.998084 0.000000 20 C 2.758255 1.391192 8.149121 2.424697 0.000000 21 C 3.746358 4.286871 6.824001 4.502992 4.968606 22 C 6.654701 7.290175 1.372964 8.007656 8.556642 23 C 2.367535 2.385207 8.644736 1.386504 1.385639 24 C 7.915177 7.795831 1.469623 9.265407 9.164000 25 C 4.878626 4.315620 7.250098 5.544192 5.041708 26 C 9.120313 9.147387 2.509794 10.486232 10.513513 27 C 8.124848 7.586238 2.480851 9.423352 8.955017 28 C 10.317811 10.143282 3.778454 11.675617 11.521771 29 C 9.445611 8.754515 3.760346 10.727008 10.112776 30 C 10.469063 9.972586 4.270671 11.790426 11.345322 31 C 11.814881 11.190569 5.698989 13.121569 12.553286 32 H 2.736477 3.855881 4.305550 3.967330 4.822572 33 H 4.135480 4.487547 3.626510 5.466034 5.742966 34 H 2.890941 4.123306 4.785684 4.166952 5.116938 35 H 4.548646 3.839936 4.090152 5.567133 4.989275 36 H 3.348009 3.002756 5.342684 4.129767 3.843037 37 H 4.527960 4.630811 4.295381 5.489792 5.574527 38 H 4.015635 2.894155 4.927924 5.069372 4.213821 39 H 3.351920 1.084164 6.606475 3.866830 2.148189 40 H 2.152376 3.866111 8.649679 1.083439 3.410916 41 H 3.842288 2.165468 8.917868 3.400460 1.084117 42 H 3.677952 4.782225 7.097535 4.362858 5.343614 43 H 7.573232 8.329520 2.219726 8.915481 9.582716 44 H 5.764548 4.863560 7.954472 6.325207 5.494563 45 H 9.237428 9.534008 2.744332 10.607377 10.875611 46 H 7.370065 6.634764 2.668278 8.621853 7.989847 47 H 11.244818 11.169519 4.653976 12.612165 12.547431 48 H 9.790837 8.842753 4.627911 11.016387 10.166375 21 22 23 24 25 21 C 0.000000 22 C 6.868286 0.000000 23 C 5.040574 8.845357 0.000000 24 C 7.822535 2.537246 9.799391 0.000000 25 C 2.089310 7.656815 5.591306 7.949532 0.000000 26 C 8.845427 3.024230 11.095999 1.402897 9.044732 27 C 8.014519 3.775141 9.765101 1.402358 7.791354 28 C 9.889978 4.407421 12.201323 2.424310 9.876584 29 C 9.151505 4.956659 10.999226 2.425224 8.738007 30 C 10.033319 5.215522 12.162637 2.801249 9.740842 31 C 11.262408 6.620237 13.433166 4.229586 10.820890 32 H 4.932912 4.210176 4.840768 5.685499 6.024388 33 H 3.200878 3.816717 6.125361 4.656811 3.870430 34 H 2.644457 4.598428 5.106839 6.052770 4.134511 35 H 6.395028 4.865729 5.724199 4.891623 6.515095 36 H 6.131114 5.779683 4.313079 6.391550 6.561124 37 H 6.992909 4.636585 5.929938 5.352352 7.579727 38 H 3.676082 5.658594 5.116225 5.622969 3.138606 39 H 4.674106 7.273196 3.372226 7.418714 4.259366 40 H 5.014531 8.508741 2.162203 9.980754 6.293247 41 H 5.753471 9.429245 2.144642 9.836285 5.506692 42 H 1.081214 6.935660 5.138490 8.211041 3.149070 43 H 7.604790 1.080646 9.816711 2.947295 8.463082 44 H 3.135085 8.476080 6.178144 8.513435 1.081471 45 H 8.976838 2.726912 11.336209 2.164994 9.402283 46 H 7.431366 4.040433 8.865071 2.146387 7.105381 47 H 10.730002 5.066798 13.188759 3.407395 10.775992 48 H 9.495718 5.898849 11.156235 3.408618 8.860163 26 27 28 29 30 26 C 0.000000 27 C 2.414002 0.000000 28 C 1.384370 2.787964 0.000000 29 C 2.789154 1.385307 2.426794 0.000000 30 C 2.411101 2.410255 1.402398 1.401192 0.000000 31 C 3.716471 3.716611 2.451693 2.451509 1.428338 32 H 6.806107 6.137596 8.073401 7.516428 8.388827 33 H 5.713570 4.996971 6.822453 6.232618 7.051074 34 H 7.062218 6.534694 8.287310 7.841393 8.636695 35 H 6.238948 4.665750 7.176518 5.853766 7.015929 36 H 7.694210 6.347378 8.750847 7.588072 8.709042 37 H 6.527789 5.522453 7.620150 6.774888 7.732258 38 H 6.931260 5.303355 7.791180 6.379219 7.554721 39 H 8.799794 7.030261 9.687774 8.106065 9.383465 40 H 11.142954 10.246644 12.381183 11.577761 12.585543 41 H 11.211729 9.495952 12.146878 10.575810 11.862000 42 H 9.166313 8.561789 10.290902 9.754588 10.563646 43 H 2.916074 4.321997 4.252205 5.321773 5.296933 44 H 9.607052 8.206794 10.327320 9.033090 10.067427 45 H 1.084911 3.404115 2.129780 3.873975 3.387513 46 H 3.392576 1.084113 3.872003 2.146862 3.396652 47 H 2.146213 3.872670 1.084714 3.409404 2.159084 48 H 3.874000 2.147906 3.409597 1.084854 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788707 0.000000 33 H 8.369872 3.256057 0.000000 34 H 9.999499 2.601095 1.779341 0.000000 35 H 8.256675 3.058710 4.261596 4.741648 0.000000 36 H 9.987191 2.497164 4.714907 4.522451 1.776213 37 H 9.039654 2.474107 4.855813 4.871374 1.774275 38 H 8.723791 4.031792 2.595759 3.460773 3.484903 39 H 10.532714 4.315973 4.525037 4.582759 3.537184 40 H 13.943414 4.492219 6.143916 4.647281 6.437404 41 H 13.006897 5.802500 6.596123 6.117161 5.551248 42 H 11.838776 4.894114 3.584161 2.543857 6.828558 43 H 6.631004 5.142580 4.656145 5.379137 5.922332 44 H 11.051128 6.955788 4.764830 5.186715 7.110055 45 H 4.579516 6.839676 5.884006 7.056373 6.716133 46 H 4.595423 5.569694 4.546075 6.053151 3.787275 47 H 2.674715 8.951390 7.692894 9.112644 8.202834 48 H 2.674629 8.045103 6.746111 8.382819 6.059231 36 37 38 39 40 36 H 0.000000 37 H 1.772518 0.000000 38 H 3.982603 4.816437 0.000000 39 H 3.161979 4.703643 2.407904 0.000000 40 H 4.932686 6.134251 6.047925 4.950178 0.000000 41 H 4.514802 6.282423 4.762908 2.499087 4.299248 42 H 6.395574 7.167068 4.506779 5.344761 4.654254 43 H 6.815149 5.597241 6.653045 8.333816 9.348542 44 H 7.244445 8.325741 3.662146 4.641196 7.109167 45 H 8.015845 6.760687 7.437249 9.298568 11.175241 46 H 5.502308 4.885920 4.426697 6.023155 9.497115 47 H 9.742840 8.545077 8.809174 10.740699 13.279803 48 H 7.824580 7.172249 6.488284 8.088769 11.924726 41 42 43 44 45 41 H 0.000000 42 H 6.218168 0.000000 43 H 10.474455 7.599529 0.000000 44 H 5.768865 4.166342 9.284657 0.000000 45 H 11.646219 9.175429 2.249741 10.046621 0.000000 46 H 8.483282 8.040295 4.794590 7.496668 4.296939 47 H 13.194726 11.083848 4.699520 11.232996 2.451903 48 H 10.524486 10.186326 6.344403 9.039142 4.958798 46 47 48 46 H 0.000000 47 H 4.956715 0.000000 48 H 2.479705 4.305243 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757999 0.0624307 0.0596439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6325339206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000022 -0.000236 0.000067 Rot= 1.000000 -0.000180 -0.000017 0.000026 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1630 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2356 2248. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75094247 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018158 -0.000005666 0.000038781 2 9 0.000004261 -0.000004393 0.000007569 3 9 0.000034524 0.000005953 0.000008039 4 8 -0.000001673 0.000020644 0.000024265 5 7 0.000061089 -0.000006070 -0.000027366 6 7 -0.000012464 -0.000000752 -0.000026469 7 7 -0.000002448 -0.000018983 0.000000481 8 7 -0.000022965 0.000013628 0.000034096 9 7 0.000026061 0.000010919 -0.000020366 10 6 -0.000020782 0.000036454 -0.000037519 11 6 0.000002859 -0.000036079 -0.000000918 12 6 -0.000010885 0.000005486 0.000038754 13 6 0.000016656 -0.000004928 0.000047008 14 6 0.000003010 0.000005897 -0.000000169 15 6 -0.000009121 0.000000629 -0.000024428 16 6 -0.000017924 0.000005011 -0.000038528 17 6 -0.000016199 -0.000003313 -0.000017211 18 6 0.000008682 -0.000007310 0.000011164 19 6 0.000034046 -0.000003021 0.000026229 20 6 0.000029132 0.000012258 -0.000000886 21 6 -0.000046106 0.000013347 0.000000674 22 6 0.000002601 0.000000953 -0.000017691 23 6 -0.000063061 -0.000008720 -0.000015468 24 6 0.000001311 0.000004852 0.000003475 25 6 0.000012971 -0.000016834 0.000008620 26 6 -0.000010205 -0.000014867 0.000019528 27 6 0.000004120 0.000003673 -0.000009495 28 6 0.000036192 0.000006141 -0.000000473 29 6 -0.000014099 0.000005386 -0.000021002 30 6 -0.000003190 0.000000671 -0.000005190 31 6 -0.000035178 -0.000011488 0.000035030 32 1 -0.000008366 0.000010296 -0.000008128 33 1 0.000000505 -0.000008960 -0.000008696 34 1 0.000007522 0.000005884 -0.000004104 35 1 0.000002936 0.000001338 -0.000005605 36 1 0.000005269 0.000001729 -0.000001102 37 1 -0.000000948 0.000004110 -0.000000598 38 1 -0.000004554 -0.000018429 0.000000555 39 1 -0.000004602 0.000003803 -0.000002278 40 1 -0.000007870 -0.000000762 -0.000005961 41 1 -0.000003610 0.000002966 -0.000001416 42 1 0.000011420 -0.000010633 -0.000000760 43 1 0.000001040 -0.000006760 0.000000682 44 1 0.000002629 -0.000001733 0.000007197 45 1 -0.000011811 0.000003411 -0.000011125 46 1 0.000003160 0.000003191 0.000000980 47 1 -0.000002772 -0.000000811 -0.000004286 48 1 0.000000676 0.000001882 0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063061 RMS 0.000017230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036407 RMS 0.000009344 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.21D-07 DEPred=-1.02D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00139 0.00370 0.00516 0.00620 Eigenvalues --- 0.00859 0.01006 0.01303 0.01418 0.01520 Eigenvalues --- 0.01738 0.01803 0.01924 0.02005 0.02064 Eigenvalues --- 0.02077 0.02134 0.02141 0.02178 0.02180 Eigenvalues --- 0.02181 0.02192 0.02202 0.02214 0.02216 Eigenvalues --- 0.02240 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02401 0.02501 0.02525 0.02899 0.03905 Eigenvalues --- 0.04767 0.04958 0.04980 0.05530 0.05625 Eigenvalues --- 0.05700 0.05858 0.06089 0.06454 0.06750 Eigenvalues --- 0.08108 0.08736 0.09229 0.09419 0.12759 Eigenvalues --- 0.14530 0.15752 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16051 Eigenvalues --- 0.16082 0.16256 0.16426 0.17037 0.17193 Eigenvalues --- 0.17972 0.18741 0.20964 0.21991 0.22251 Eigenvalues --- 0.22613 0.22956 0.23468 0.24058 0.24138 Eigenvalues --- 0.24302 0.24852 0.24923 0.25011 0.25021 Eigenvalues --- 0.25286 0.25506 0.26030 0.26298 0.26640 Eigenvalues --- 0.27765 0.28079 0.29310 0.30003 0.31942 Eigenvalues --- 0.32625 0.33776 0.34055 0.34434 0.34475 Eigenvalues --- 0.34532 0.34721 0.34850 0.35124 0.35377 Eigenvalues --- 0.35407 0.35426 0.35469 0.35499 0.35547 Eigenvalues --- 0.35618 0.35683 0.35894 0.35984 0.36656 Eigenvalues --- 0.38099 0.41342 0.41767 0.42413 0.42900 Eigenvalues --- 0.43450 0.44520 0.45437 0.46181 0.46486 Eigenvalues --- 0.46792 0.47433 0.47615 0.47772 0.47912 Eigenvalues --- 0.48409 0.49039 0.49858 0.52360 0.53440 Eigenvalues --- 0.54052 0.56961 0.58287 0.61443 0.63512 Eigenvalues --- 0.66888 0.84764 1.28287 Eigenvalue 1 is 1.48D-06 Eigenvector: D91 D92 D89 D90 D104 1 0.50800 0.50675 0.47725 0.47600 0.06546 D102 D86 D4 D111 D88 1 0.06423 0.06417 -0.05346 -0.05012 0.03458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.29068221D-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. Use linear search instead of GDIIS. RFO step: Lambda=-8.82560087D-08 EMin= 1.00000000D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01163323 RMS(Int)= 0.00006509 Iteration 2 RMS(Cart)= 0.00010854 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 0.00004 -0.00016 0.00003 -0.00013 3.30104 R2 3.23249 -0.00001 -0.00003 -0.00000 -0.00003 3.23246 R3 2.55173 0.00001 -0.00004 0.00001 -0.00004 2.55170 R4 2.53099 -0.00004 0.00002 -0.00004 -0.00002 2.53097 R5 2.65408 -0.00002 0.00004 -0.00001 0.00003 2.65411 R6 1.84550 -0.00002 0.00001 -0.00001 0.00000 1.84550 R7 2.55035 -0.00003 0.00004 -0.00002 0.00002 2.55037 R8 2.73666 -0.00002 -0.00002 -0.00003 -0.00006 2.73661 R9 2.53372 0.00003 -0.00001 0.00003 0.00002 2.53374 R10 2.45363 0.00001 0.00003 0.00001 0.00004 2.45367 R11 2.60114 0.00002 0.00002 0.00001 0.00003 2.60117 R12 2.49966 0.00000 0.00003 0.00001 0.00003 2.49970 R13 2.50125 -0.00001 0.00000 -0.00001 -0.00001 2.50123 R14 2.55592 0.00003 -0.00003 0.00001 -0.00002 2.55590 R15 2.19709 0.00003 0.00000 0.00001 0.00001 2.19710 R16 2.94769 0.00002 -0.00003 0.00003 -0.00000 2.94769 R17 2.92109 0.00000 0.00002 0.00002 0.00005 2.92114 R18 2.89782 -0.00001 0.00008 -0.00001 0.00007 2.89789 R19 2.89055 -0.00001 0.00004 -0.00001 0.00003 2.89058 R20 2.84343 0.00000 0.00003 0.00001 0.00004 2.84347 R21 2.06800 -0.00000 -0.00002 -0.00000 -0.00003 2.06798 R22 2.06560 -0.00000 -0.00001 -0.00000 -0.00001 2.06559 R23 2.05974 -0.00001 -0.00001 -0.00001 -0.00003 2.05971 R24 2.63656 -0.00001 0.00008 -0.00000 0.00008 2.63663 R25 2.63849 0.00002 -0.00004 0.00001 -0.00002 2.63846 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06549 -0.00001 -0.00000 -0.00001 -0.00001 2.06547 R28 2.06552 -0.00000 -0.00001 -0.00001 -0.00002 2.06551 R29 2.61658 -0.00001 -0.00004 -0.00003 -0.00007 2.61652 R30 2.62897 -0.00001 0.00004 -0.00000 0.00003 2.62900 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04878 R32 2.59453 -0.00001 0.00004 -0.00001 0.00003 2.59456 R33 2.77719 -0.00000 0.00011 0.00000 0.00011 2.77730 R34 2.62011 0.00001 0.00004 0.00003 0.00007 2.62018 R35 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R36 2.61848 0.00001 -0.00004 0.00000 -0.00004 2.61844 R37 2.04868 0.00000 0.00001 0.00001 0.00001 2.04869 R38 2.04320 -0.00001 -0.00001 -0.00001 -0.00001 2.04319 R39 2.04213 0.00000 -0.00005 0.00000 -0.00005 2.04208 R40 2.65109 -0.00000 0.00007 -0.00001 0.00006 2.65115 R41 2.65007 0.00001 0.00006 0.00002 0.00008 2.65015 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61608 0.00002 -0.00004 0.00001 -0.00003 2.61605 R44 2.05019 -0.00001 -0.00001 -0.00001 -0.00002 2.05017 R45 2.61785 -0.00001 -0.00002 -0.00001 -0.00003 2.61782 R46 2.04868 -0.00000 -0.00004 -0.00001 -0.00006 2.04862 R47 2.65015 0.00000 0.00004 0.00001 0.00005 2.65020 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64787 0.00001 -0.00002 0.00001 -0.00001 2.64786 R50 2.05008 -0.00000 0.00001 -0.00000 0.00001 2.05008 R51 2.69917 -0.00002 -0.00004 -0.00002 -0.00006 2.69911 A1 1.56379 -0.00001 0.00002 -0.00001 0.00001 1.56381 A2 1.86929 -0.00000 -0.00006 -0.00004 -0.00010 1.86919 A3 2.09762 0.00001 -0.00003 0.00003 0.00001 2.09763 A4 1.91095 0.00001 0.00002 0.00001 0.00002 1.91097 A5 2.27393 -0.00002 -0.00001 -0.00005 -0.00006 2.27388 A6 1.95565 -0.00001 0.00002 -0.00002 -0.00000 1.95565 A7 1.79356 -0.00001 -0.00005 -0.00003 -0.00008 1.79348 A8 1.79154 -0.00002 -0.00001 -0.00003 -0.00005 1.79149 A9 1.87371 0.00001 -0.00004 0.00001 -0.00003 1.87368 A10 1.90501 -0.00001 -0.00004 -0.00004 -0.00008 1.90492 A11 1.93158 -0.00000 -0.00002 0.00003 0.00002 1.93160 A12 1.91963 -0.00001 0.00002 -0.00004 -0.00002 1.91961 A13 1.90867 -0.00001 0.00008 -0.00002 0.00006 1.90873 A14 1.92461 0.00002 -0.00001 0.00005 0.00004 1.92465 A15 1.94163 0.00002 0.00001 0.00004 0.00005 1.94168 A16 1.96976 -0.00000 0.00009 -0.00003 0.00006 1.96982 A17 1.85548 -0.00001 -0.00002 -0.00007 -0.00009 1.85539 A18 1.92043 -0.00002 0.00005 -0.00002 0.00003 1.92046 A19 1.90031 0.00000 -0.00002 0.00005 0.00002 1.90034 A20 1.87267 0.00001 -0.00012 0.00004 -0.00008 1.87259 A21 1.94442 -0.00002 0.00001 -0.00003 -0.00002 1.94439 A22 1.89319 0.00001 0.00001 0.00003 0.00004 1.89323 A23 1.87755 0.00000 -0.00002 -0.00000 -0.00002 1.87753 A24 1.89638 -0.00001 -0.00001 -0.00007 -0.00008 1.89629 A25 1.94564 0.00001 -0.00000 0.00006 0.00006 1.94570 A26 1.90572 -0.00000 0.00001 0.00002 0.00003 1.90576 A27 2.14678 0.00002 -0.00004 0.00000 -0.00004 2.14674 A28 2.10647 -0.00001 0.00002 0.00001 0.00003 2.10650 A29 2.02993 -0.00001 0.00002 -0.00001 0.00001 2.02995 A30 1.92522 0.00000 0.00003 0.00000 0.00003 1.92525 A31 1.93062 0.00000 -0.00007 0.00000 -0.00007 1.93056 A32 1.92010 -0.00001 -0.00000 -0.00003 -0.00003 1.92007 A33 1.89953 -0.00000 -0.00001 0.00001 -0.00001 1.89953 A34 1.89646 0.00000 0.00005 0.00001 0.00006 1.89652 A35 1.89116 0.00000 0.00001 0.00000 0.00001 1.89117 A36 1.98258 -0.00000 0.00002 0.00001 0.00002 1.98261 A37 2.10889 0.00002 -0.00015 0.00003 -0.00011 2.10877 A38 2.19141 -0.00002 0.00014 -0.00004 0.00010 2.19151 A39 2.08249 -0.00001 0.00003 -0.00002 0.00001 2.08250 A40 2.04283 -0.00000 0.00001 0.00001 0.00002 2.04284 A41 2.15787 0.00001 -0.00004 0.00001 -0.00003 2.15784 A42 2.13396 0.00000 0.00000 0.00000 0.00001 2.13397 A43 2.05648 0.00000 -0.00003 0.00001 -0.00002 2.05646 A44 2.09272 -0.00001 0.00002 -0.00001 0.00001 2.09273 A45 2.00054 0.00001 -0.00008 0.00002 -0.00006 2.00048 A46 2.07715 0.00002 0.00001 0.00008 0.00009 2.07723 A47 2.20550 -0.00003 0.00007 -0.00009 -0.00002 2.20548 A48 2.04861 0.00000 0.00001 0.00001 0.00001 2.04862 A49 2.11044 0.00001 0.00002 0.00004 0.00006 2.11050 A50 2.12413 -0.00001 -0.00003 -0.00005 -0.00008 2.12406 A51 2.06650 0.00000 -0.00003 0.00001 -0.00002 2.06648 A52 2.12153 0.00000 0.00001 0.00001 0.00001 2.12154 A53 2.09516 -0.00000 0.00002 -0.00001 0.00001 2.09517 A54 1.92681 0.00001 0.00000 0.00001 0.00002 1.92682 A55 2.14404 -0.00002 0.00006 -0.00004 0.00002 2.14407 A56 2.21231 0.00001 -0.00006 0.00002 -0.00004 2.21227 A57 1.92218 0.00001 0.00002 0.00000 0.00003 1.92221 A58 2.10652 -0.00001 -0.00023 -0.00002 -0.00025 2.10627 A59 2.25448 -0.00000 0.00020 0.00001 0.00022 2.25470 A60 2.06892 0.00001 -0.00004 -0.00000 -0.00004 2.06888 A61 2.08477 0.00000 0.00001 0.00002 0.00003 2.08480 A62 2.12949 -0.00001 0.00003 -0.00002 0.00001 2.12950 A63 2.12532 -0.00003 0.00013 -0.00009 0.00005 2.12536 A64 2.08525 0.00002 -0.00001 0.00007 0.00005 2.08531 A65 2.07261 0.00001 -0.00012 0.00002 -0.00010 2.07251 A66 2.00189 0.00002 0.00004 0.00004 0.00008 2.00197 A67 2.12301 -0.00001 -0.00006 -0.00004 -0.00009 2.12291 A68 2.15828 -0.00001 0.00001 -0.00000 0.00001 2.15829 A69 2.10949 -0.00000 0.00003 -0.00000 0.00003 2.10952 A70 2.10201 -0.00001 0.00027 -0.00004 0.00023 2.10224 A71 2.07168 0.00001 -0.00030 0.00004 -0.00026 2.07142 A72 2.11032 -0.00000 0.00008 -0.00001 0.00007 2.11039 A73 2.07354 0.00000 -0.00001 0.00002 0.00001 2.07355 A74 2.09933 0.00000 -0.00007 -0.00000 -0.00007 2.09925 A75 2.09106 -0.00001 0.00005 -0.00002 0.00003 2.09109 A76 2.09882 0.00001 -0.00006 0.00002 -0.00004 2.09878 A77 2.09330 0.00001 0.00001 0.00001 0.00002 2.09332 A78 2.09019 -0.00001 0.00001 -0.00001 0.00000 2.09019 A79 2.10004 0.00001 -0.00007 0.00001 -0.00007 2.09997 A80 2.09296 0.00000 0.00006 0.00000 0.00006 2.09303 A81 2.09270 0.00001 -0.00005 0.00002 -0.00003 2.09267 A82 2.09463 -0.00001 0.00003 -0.00002 0.00000 2.09464 A83 2.09585 -0.00000 0.00003 -0.00000 0.00003 2.09587 A84 3.14136 0.00001 0.00010 0.00010 0.00020 3.14156 A85 3.14141 0.00000 0.00003 0.00008 0.00011 3.14151 D1 0.00680 0.00000 -0.00001 0.00004 0.00004 0.00683 D2 3.12361 0.00000 0.00025 0.00012 0.00037 3.12398 D3 -0.00396 -0.00000 0.00026 -0.00000 0.00026 -0.00370 D4 3.13762 0.00000 0.00202 0.00028 0.00230 3.13991 D5 -2.80974 -0.00000 -0.00002 -0.00040 -0.00042 -2.81016 D6 -0.72961 -0.00001 -0.00004 -0.00046 -0.00050 -0.73011 D7 1.39158 0.00000 -0.00009 -0.00040 -0.00049 1.39109 D8 3.10576 0.00000 -0.00011 -0.00021 -0.00032 3.10543 D9 -0.00009 0.00001 0.00040 -0.00000 0.00040 0.00031 D10 -0.98479 0.00001 -0.00004 0.00006 0.00002 -0.98477 D11 1.10175 -0.00000 -0.00004 -0.00002 -0.00007 1.10168 D12 -3.12210 0.00000 -0.00003 0.00001 -0.00002 -3.12212 D13 2.11263 0.00000 -0.00068 -0.00019 -0.00087 2.11176 D14 -2.08402 -0.00001 -0.00068 -0.00028 -0.00096 -2.08498 D15 -0.02468 -0.00000 -0.00067 -0.00024 -0.00091 -0.02559 D16 -0.00505 -0.00001 -0.00030 -0.00004 -0.00035 -0.00539 D17 -3.13941 -0.00000 -0.00003 0.00002 -0.00000 -3.13941 D18 -3.10613 -0.00000 0.00028 0.00019 0.00047 -3.10566 D19 0.04269 0.00000 0.00056 0.00026 0.00081 0.04350 D20 -0.00758 -0.00000 -0.00025 -0.00007 -0.00033 -0.00790 D21 -3.12301 -0.00000 -0.00052 -0.00015 -0.00067 -3.12368 D22 0.00449 0.00000 0.00047 0.00007 0.00054 0.00504 D23 -3.13610 0.00000 -0.00053 -0.00006 -0.00059 -3.13669 D24 0.00525 -0.00000 -0.00039 0.00005 -0.00034 0.00492 D25 -3.14117 -0.00000 -0.00009 -0.00003 -0.00012 -3.14129 D26 0.00766 0.00001 0.00006 0.00007 0.00013 0.00779 D27 -3.14152 -0.00000 -0.00023 -0.00000 -0.00023 3.14144 D28 -0.00818 -0.00000 0.00021 -0.00008 0.00014 -0.00804 D29 3.13836 -0.00000 -0.00009 0.00001 -0.00008 3.13828 D30 -0.92317 0.00000 0.00024 -0.00010 0.00014 -0.92303 D31 1.24538 -0.00001 0.00039 -0.00012 0.00026 1.24564 D32 -2.98953 -0.00000 0.00028 -0.00014 0.00014 -2.98939 D33 -2.99389 0.00001 0.00031 -0.00004 0.00026 -2.99363 D34 -0.82535 -0.00000 0.00045 -0.00006 0.00039 -0.82496 D35 1.22293 0.00000 0.00034 -0.00008 0.00026 1.22320 D36 1.17333 0.00000 0.00025 -0.00007 0.00018 1.17351 D37 -2.94131 -0.00001 0.00039 -0.00009 0.00030 -2.94101 D38 -0.89303 -0.00000 0.00028 -0.00011 0.00018 -0.89285 D39 1.16613 0.00000 0.00011 0.00019 0.00030 1.16643 D40 -0.91851 0.00000 0.00010 0.00022 0.00031 -0.91820 D41 -3.01943 -0.00000 0.00009 0.00020 0.00029 -3.01914 D42 -3.06567 0.00000 0.00005 0.00016 0.00021 -3.06546 D43 1.13287 0.00000 0.00004 0.00018 0.00022 1.13309 D44 -0.96805 0.00000 0.00003 0.00017 0.00020 -0.96785 D45 -0.95928 -0.00000 0.00016 0.00014 0.00030 -0.95897 D46 -3.04392 -0.00000 0.00015 0.00017 0.00032 -3.04360 D47 1.13834 -0.00000 0.00014 0.00016 0.00030 1.13864 D48 -3.09559 0.00000 0.00007 0.00012 0.00019 -3.09541 D49 0.04988 0.00000 -0.00012 0.00018 0.00006 0.04994 D50 1.12695 -0.00001 0.00007 0.00010 0.00017 1.12712 D51 -2.01077 -0.00000 -0.00011 0.00016 0.00005 -2.01072 D52 -0.98600 0.00000 -0.00000 0.00013 0.00012 -0.98588 D53 2.15947 0.00000 -0.00019 0.00019 0.00000 2.15947 D54 1.12675 0.00000 0.00058 0.00015 0.00073 1.12748 D55 -0.97576 -0.00000 0.00063 0.00014 0.00076 -0.97499 D56 -3.06451 0.00000 0.00066 0.00015 0.00081 -3.06371 D57 -1.06942 0.00001 0.00042 0.00017 0.00059 -1.06883 D58 3.11125 0.00000 0.00046 0.00016 0.00062 3.11188 D59 1.02249 0.00000 0.00050 0.00017 0.00067 1.02316 D60 -3.11726 -0.00000 0.00055 0.00011 0.00066 -3.11659 D61 1.06342 -0.00000 0.00060 0.00010 0.00070 1.06411 D62 -1.02534 -0.00000 0.00063 0.00011 0.00074 -1.02460 D63 1.92322 -0.00001 0.00061 -0.00039 0.00022 1.92344 D64 -1.24628 -0.00001 0.00090 -0.00031 0.00059 -1.24569 D65 -2.17984 -0.00000 0.00073 -0.00038 0.00035 -2.17948 D66 0.93384 0.00000 0.00101 -0.00029 0.00072 0.93457 D67 -0.11490 0.00000 0.00066 -0.00031 0.00035 -0.11455 D68 2.99879 0.00000 0.00094 -0.00023 0.00072 2.99950 D69 -0.00183 0.00000 -0.00018 0.00003 -0.00014 -0.00197 D70 3.14063 0.00000 -0.00020 0.00004 -0.00016 3.14048 D71 3.13605 -0.00000 0.00001 -0.00003 -0.00002 3.13602 D72 -0.00468 0.00000 -0.00002 -0.00002 -0.00004 -0.00472 D73 -3.14142 -0.00000 0.00019 -0.00003 0.00015 -3.14127 D74 0.00850 -0.00000 0.00017 -0.00004 0.00012 0.00863 D75 0.00380 0.00000 0.00001 0.00003 0.00004 0.00383 D76 -3.12946 0.00000 -0.00001 0.00002 0.00001 -3.12945 D77 -3.13862 0.00000 -0.00002 0.00001 -0.00000 -3.13863 D78 0.00296 0.00000 -0.00002 0.00002 -0.00000 0.00296 D79 0.00212 -0.00000 0.00000 0.00000 0.00001 0.00213 D80 -3.13948 -0.00000 0.00000 0.00001 0.00001 -3.13947 D81 -0.00049 -0.00000 0.00001 -0.00002 -0.00001 -0.00049 D82 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13260 -0.00000 0.00003 -0.00001 0.00002 3.13263 D84 -0.00775 0.00000 0.00002 0.00001 0.00002 -0.00772 D85 0.00069 -0.00000 -0.00047 -0.00004 -0.00051 0.00019 D86 -3.14089 -0.00000 -0.00242 -0.00035 -0.00277 3.13953 D87 3.14120 -0.00000 0.00061 0.00011 0.00072 -3.14126 D88 -0.00038 -0.00000 -0.00133 -0.00020 -0.00153 -0.00192 D89 -3.09068 -0.00000 -0.01789 -0.00237 -0.02026 -3.11094 D90 0.05141 -0.00000 -0.01784 -0.00240 -0.02024 0.03117 D91 0.05204 -0.00000 -0.01902 -0.00252 -0.02154 0.03050 D92 -3.08905 -0.00000 -0.01897 -0.00255 -0.02152 -3.11057 D93 -3.14147 -0.00000 0.00001 -0.00000 0.00001 -3.14147 D94 0.00154 0.00000 0.00002 0.00001 0.00002 0.00156 D95 0.00012 -0.00000 0.00001 -0.00001 0.00001 0.00013 D96 -3.14005 -0.00000 0.00002 0.00000 0.00002 -3.14003 D97 3.14071 0.00000 -0.00002 0.00001 -0.00001 3.14070 D98 -0.00232 0.00000 -0.00003 0.00000 -0.00003 -0.00234 D99 -0.00211 0.00000 -0.00000 -0.00000 -0.00001 -0.00212 D100 3.13806 -0.00000 -0.00001 -0.00001 -0.00003 3.13803 D101 -3.13918 -0.00000 -0.00102 -0.00019 -0.00121 -3.14039 D102 0.00622 -0.00000 -0.00242 -0.00044 -0.00286 0.00336 D103 0.00191 -0.00000 -0.00107 -0.00016 -0.00123 0.00068 D104 -3.13587 -0.00000 -0.00247 -0.00041 -0.00288 -3.13875 D105 3.13967 0.00000 0.00086 0.00018 0.00104 3.14071 D106 -0.00048 0.00000 0.00062 0.00012 0.00074 0.00027 D107 -0.00144 0.00000 0.00090 0.00016 0.00106 -0.00038 D108 -3.14158 0.00000 0.00067 0.00010 0.00076 -3.14082 D109 -0.00107 -0.00000 0.00051 0.00005 0.00056 -0.00051 D110 -3.14087 -0.00000 -0.00016 -0.00003 -0.00020 -3.14107 D111 3.13677 0.00000 0.00189 0.00030 0.00218 3.13896 D112 -0.00303 0.00000 0.00122 0.00021 0.00143 -0.00160 D113 0.00013 -0.00000 -0.00018 -0.00004 -0.00022 -0.00009 D114 -3.14069 -0.00000 -0.00040 -0.00009 -0.00049 -3.14118 D115 3.14025 0.00000 0.00006 0.00002 0.00008 3.14034 D116 -0.00057 -0.00000 -0.00016 -0.00003 -0.00019 -0.00075 D117 -0.00027 0.00000 0.00024 0.00007 0.00031 0.00003 D118 -3.14132 0.00000 -0.00010 0.00003 -0.00008 -3.14139 D119 3.13954 0.00000 0.00091 0.00015 0.00106 3.14059 D120 -0.00151 0.00000 0.00056 0.00011 0.00068 -0.00084 D121 0.00074 -0.00000 -0.00040 -0.00007 -0.00047 0.00027 D122 -3.14140 -0.00000 -0.00006 -0.00003 -0.00009 -3.14149 D123 3.14156 0.00000 -0.00018 -0.00002 -0.00020 3.14136 D124 -0.00058 -0.00000 0.00016 0.00001 0.00018 -0.00040 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.078151 0.000006 NO RMS Displacement 0.011640 0.000004 NO Predicted change in Energy=-2.892628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750710 -1.710897 2.560958 2 9 0 -3.563602 -1.131418 1.730746 3 9 0 -7.000740 -1.088721 -1.438396 4 8 0 -0.864086 0.289954 -1.252858 5 7 0 -2.130247 2.031971 0.736790 6 7 0 1.549657 -1.021565 0.228668 7 7 0 -1.827629 2.737047 -0.373482 8 7 0 -3.506793 3.732473 0.750825 9 7 0 8.653039 0.928172 -1.674756 10 6 0 -1.554087 -0.209969 -0.136355 11 6 0 -0.885183 -1.563297 0.256338 12 6 0 -1.430689 0.798125 1.028987 13 6 0 -3.029876 -0.451863 -0.475701 14 6 0 -0.804135 -2.510058 -0.942343 15 6 0 0.478864 -1.385924 0.866281 16 6 0 -3.962282 -0.896404 0.462230 17 6 0 -3.508443 -0.235431 -1.769356 18 6 0 2.650023 -0.969531 1.054010 19 6 0 -5.297608 -1.117846 0.170697 20 6 0 -4.840272 -0.443977 -2.113163 21 6 0 -3.132942 2.635835 1.390769 22 6 0 2.402093 -1.312710 2.360087 23 6 0 -5.713688 -0.882141 -1.130770 24 6 0 3.946020 -0.567121 0.489720 25 6 0 -2.682919 3.744794 -0.321741 26 6 0 5.111597 -0.529296 1.269601 27 6 0 4.028199 -0.209215 -0.863746 28 6 0 6.322471 -0.145915 0.718929 29 6 0 5.234217 0.175775 -1.426187 30 6 0 6.390782 0.209767 -0.635920 31 6 0 7.637882 0.605763 -1.208624 32 1 0 -1.527024 -2.013056 1.020084 33 1 0 -0.373013 1.027552 1.182177 34 1 0 -1.847048 0.394335 1.951806 35 1 0 -0.148180 -2.095029 -1.709002 36 1 0 -1.795333 -2.669410 -1.374527 37 1 0 -0.405954 -3.478231 -0.628042 38 1 0 -1.064132 1.244111 -1.310419 39 1 0 -2.802251 0.099268 -2.520812 40 1 0 -5.984654 -1.461803 0.934578 41 1 0 -5.199358 -0.272887 -3.121680 42 1 0 -3.545811 2.252811 2.313721 43 1 0 3.084995 -1.354253 3.196544 44 1 0 -2.703355 4.511156 -1.084529 45 1 0 5.080152 -0.803074 2.318920 46 1 0 3.127970 -0.237402 -1.467095 47 1 0 7.217620 -0.120710 1.331036 48 1 0 5.286641 0.451059 -2.474225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431516 0.000000 3 F 8.744536 4.675382 0.000000 4 O 4.599583 4.267268 6.292352 0.000000 5 N 5.063256 3.612407 6.179956 2.931976 0.000000 6 N 2.559897 5.330453 8.711653 3.121083 4.808738 7 N 5.919711 4.733540 6.521627 2.773082 1.349598 8 N 7.143752 4.961946 6.343836 4.780124 2.187872 9 N 9.346270 12.848566 15.784945 9.547826 11.104646 10 C 3.852320 2.893662 5.668645 1.404494 2.473992 11 C 2.830054 3.087771 6.363755 2.390116 3.834967 12 C 3.660687 2.960560 6.377588 2.405430 1.448149 13 C 5.009919 2.369613 4.135230 2.417625 2.906699 14 C 3.915267 4.081753 6.376847 2.817815 5.020766 15 C 1.746837 4.141691 7.832262 3.017090 4.301887 16 C 5.223060 1.350300 3.589093 3.734675 3.465129 17 C 6.250520 3.613385 3.610232 2.745072 3.649837 18 C 2.535332 6.252465 9.968125 4.388270 5.653373 19 C 6.530483 2.332534 2.343221 4.864620 4.502664 20 C 7.396727 4.108296 2.353429 4.133864 4.647234 21 C 5.945264 3.806999 6.069295 4.199955 1.340797 22 C 1.710546 6.001537 10.143564 5.127361 5.862089 23 C 7.490269 3.587936 1.339332 4.990727 4.982056 24 C 3.975961 7.632366 11.127500 5.187319 6.613422 25 C 7.061468 5.363371 6.576729 4.013857 2.087989 26 C 4.699056 8.708288 12.423965 6.537795 7.699889 27 C 4.972483 8.075722 11.078865 4.933055 6.746190 28 C 6.073448 9.986462 13.529630 7.464887 8.728800 29 C 6.289570 9.438040 12.300133 6.101834 7.896788 30 C 6.761612 10.319382 13.478238 7.281494 8.821151 31 C 8.185952 11.710292 14.738158 8.507946 10.061563 32 H 2.766525 2.330231 6.071251 3.302970 4.099558 33 H 3.265408 3.891264 7.434566 2.591255 2.072462 34 H 3.398737 2.307238 6.344561 3.353652 2.058718 35 H 4.380425 4.942218 6.931339 2.531548 5.190628 36 H 4.784258 3.890362 5.440489 3.104813 5.164573 37 H 3.825057 4.587172 7.060993 3.847012 5.932813 38 H 5.197431 4.597735 6.379795 0.976599 2.438933 39 H 6.459459 4.491100 4.495581 2.323909 3.846934 40 H 6.933418 2.569929 2.608184 5.837272 5.205961 41 H 8.352458 5.192187 2.596923 4.754352 5.442390 42 H 5.850829 3.434120 6.097601 4.874930 2.130564 43 H 2.445415 6.811906 11.102938 6.172183 6.686976 44 H 7.995879 6.364310 7.067628 4.607580 3.129220 45 H 4.430214 8.669962 12.654918 7.020418 7.907621 46 H 4.903853 7.470113 10.164464 4.032433 6.136450 47 H 6.772174 10.835869 14.517870 8.494653 9.610920 48 H 7.113494 9.925362 12.426729 6.272889 8.235298 6 7 8 9 10 6 N 0.000000 7 N 5.088793 0.000000 8 N 6.959972 2.252672 0.000000 9 N 7.608056 10.714931 12.712555 0.000000 10 C 3.228802 2.969168 4.488095 10.384963 0.000000 11 C 2.494531 4.447228 5.929800 10.045606 1.559851 12 C 3.582492 2.425675 3.605271 10.440724 1.545801 13 C 4.668278 3.409545 4.386398 11.825088 1.533499 14 C 3.021128 5.376175 7.010019 10.089399 2.549991 15 C 1.298425 4.884242 6.488203 8.867302 2.553633 16 C 5.518305 4.296176 4.660178 12.924477 2.574665 17 C 5.494951 3.689069 4.700594 12.217387 2.546929 18 C 1.376482 5.985468 7.752880 6.861751 4.434913 19 C 6.848188 5.215083 5.202803 14.220142 3.864255 20 C 6.830005 4.713960 5.236728 13.569982 3.842075 21 C 6.054237 2.196968 1.323597 12.297272 3.594925 22 C 2.313949 6.462467 7.934641 7.770189 4.806206 23 C 7.390785 5.364090 5.450270 14.490548 4.329314 24 C 2.453003 6.708031 8.608084 5.392298 5.547136 25 C 6.398112 1.322782 1.352523 11.758739 4.116890 26 C 3.743432 7.843570 9.628523 4.830658 6.819826 27 C 2.827799 6.573549 8.655625 4.831204 5.629478 28 C 4.877178 8.713723 10.566804 3.509264 7.923117 29 C 4.212855 7.585379 9.684768 3.509449 6.920516 30 C 5.069535 8.602227 10.596911 2.590963 7.971618 31 C 6.463782 9.738364 11.739657 1.162656 9.290182 32 H 3.327966 4.959423 6.083017 10.933739 2.142243 33 H 2.967275 2.731000 4.162119 9.467922 2.159843 34 H 4.063444 3.300855 3.916666 11.121544 2.193496 35 H 2.790976 5.287072 7.161760 9.306039 2.829001 36 H 4.058890 5.498447 6.959190 11.054465 2.764077 37 H 3.254777 6.380881 7.969362 10.128048 3.498786 38 H 3.786023 1.920843 4.050589 9.729130 1.932054 39 H 5.268303 3.538191 4.939652 11.516360 2.709091 40 H 7.580103 6.051630 5.757957 15.059305 4.726934 41 H 7.571958 5.289693 5.822713 13.979450 4.712125 42 H 6.405684 3.226096 2.152572 12.902502 4.004388 43 H 3.358010 7.322411 8.678018 7.742230 5.825692 44 H 7.100958 2.102367 2.149508 11.922828 4.950644 45 H 4.108684 8.215773 9.836958 5.631357 7.098822 46 H 2.445730 5.882287 8.043579 5.650493 4.867575 47 H 5.844019 9.637878 11.410377 3.492186 8.894046 48 H 4.841415 7.762197 9.924369 3.492767 7.259350 11 12 13 14 15 11 C 0.000000 12 C 2.543792 0.000000 13 C 2.524059 2.526649 0.000000 14 C 1.529628 3.901639 3.067221 0.000000 15 C 1.504698 2.905673 3.871000 2.486138 0.000000 16 C 3.155262 3.098646 1.395247 3.814525 4.486275 17 C 3.570456 3.635385 1.396214 3.629209 4.916181 18 C 3.672400 4.447185 5.905019 4.276664 2.218684 19 C 4.435680 4.400076 2.450301 4.834089 5.824374 20 C 4.744485 4.800122 2.441081 4.682939 6.169080 21 C 4.896127 2.530954 3.609461 6.111216 5.430909 22 C 3.910849 4.573584 6.187813 4.756005 2.436314 23 C 5.069764 5.082511 2.795908 5.175841 6.526079 24 C 4.938356 5.573483 7.043327 5.328206 3.582375 25 C 5.633991 3.474968 4.213789 6.560347 6.142682 26 C 6.169054 6.679929 8.326804 6.619063 4.728499 27 C 5.218184 5.864864 7.072897 5.352710 4.120124 28 C 7.360247 7.816575 9.433299 7.690091 5.975540 29 C 6.580449 7.129949 8.342217 6.626424 5.505243 30 C 7.541853 8.018323 9.445222 7.697933 6.305047 31 C 8.915916 9.342531 10.745082 9.002604 7.715153 32 H 1.094327 2.812845 2.633108 2.149581 2.107258 33 H 2.798570 1.093061 3.463546 4.148992 2.578828 34 H 2.762629 1.089952 2.829827 4.230752 3.123708 35 H 2.165288 4.184705 3.539095 1.091005 2.743738 36 H 2.170618 4.234814 2.692489 1.093001 3.441007 37 H 2.163044 4.699260 4.008375 1.093019 2.719127 38 H 3.219982 2.409583 2.727128 3.781119 3.746457 39 H 3.761892 3.869193 2.130267 3.645904 4.944078 40 H 5.145378 5.084760 3.426307 5.608873 6.464324 41 H 5.629233 5.707711 3.426352 5.391885 7.027438 42 H 5.086693 2.870608 3.919480 6.387774 5.615468 43 H 4.944778 5.451829 7.189669 5.795826 3.496148 44 H 6.480945 4.457940 5.010874 7.274937 6.979093 45 H 6.357468 6.827798 8.585208 6.940782 4.860219 46 H 4.564386 5.299445 6.240827 4.571846 3.712346 47 H 8.300088 8.702227 10.410818 8.673280 6.872234 48 H 7.043083 7.583896 8.600803 6.943517 6.135814 16 17 18 19 20 16 C 0.000000 17 C 2.371252 0.000000 18 C 6.639137 6.814470 0.000000 19 C 1.384602 2.782728 7.997943 0.000000 20 C 2.758298 1.391209 8.149338 2.424721 0.000000 21 C 3.745224 4.286206 6.823105 4.501608 4.967671 22 C 6.654355 7.290217 1.372982 8.007296 8.556665 23 C 2.367546 2.385190 8.644800 1.386542 1.385619 24 C 7.915203 7.796311 1.469682 9.265514 9.164557 25 C 4.877715 4.315006 7.249678 5.542956 5.040750 26 C 9.117122 9.144764 2.509907 10.483584 10.511426 27 C 8.128852 7.590901 2.480975 9.426896 8.959125 28 C 10.315294 10.141324 3.778557 11.673536 11.520261 29 C 9.449407 8.759050 3.760473 10.730463 10.116884 30 C 10.469742 9.973843 4.270818 11.791169 11.346638 31 C 11.815755 11.192077 5.699105 13.122509 12.554858 32 H 2.736530 3.855769 4.305557 3.967388 4.822537 33 H 4.135551 4.487493 3.625399 5.466028 5.742914 34 H 2.891204 4.123577 4.784330 4.167182 5.117238 35 H 4.549541 3.840978 4.090345 5.568192 4.990495 36 H 3.348567 3.002481 5.343087 4.130497 3.843149 37 H 4.527913 4.630743 4.296728 5.489779 5.574536 38 H 4.015391 2.893842 4.928051 5.069010 4.213462 39 H 3.351951 1.084166 6.606737 3.866832 2.148213 40 H 2.152389 3.866119 8.649523 1.083445 3.410910 41 H 3.842335 2.165497 8.918211 3.400494 1.084122 42 H 3.676822 4.781659 7.096388 4.361499 5.342807 43 H 7.572993 8.329787 2.219834 8.915138 9.582873 44 H 5.763599 4.862844 7.954241 6.323877 5.493436 45 H 9.231556 9.528913 2.744673 10.602445 10.871390 46 H 7.377551 6.643293 2.668411 8.628321 7.997059 47 H 11.240407 11.165752 4.654050 12.608394 12.544312 48 H 9.796990 8.849950 4.627988 11.021951 10.172798 21 22 23 24 25 21 C 0.000000 22 C 6.867838 0.000000 23 C 5.039302 8.845189 0.000000 24 C 7.821926 2.537300 9.799755 0.000000 25 C 2.089258 7.656886 5.590046 7.949461 0.000000 26 C 8.832053 3.023956 11.093831 1.402931 9.030764 27 C 8.028641 3.775583 9.768751 1.402398 7.808141 28 C 9.878984 4.407287 12.199694 2.424349 9.864972 29 C 9.164959 4.957054 11.002867 2.425292 8.754355 30 C 10.034669 5.215711 12.163689 2.801335 9.743058 31 C 11.264487 6.620402 13.434446 4.229642 10.824002 32 H 4.932400 4.209994 4.840796 5.685616 6.024071 33 H 3.201139 3.816479 6.125313 4.655806 3.870509 34 H 2.644354 4.597379 5.107110 6.051589 4.134401 35 H 6.395190 4.865532 5.725411 4.891969 6.515592 36 H 6.130390 5.779824 4.313613 6.392040 6.560350 37 H 6.992414 4.637189 5.929963 5.353843 7.579609 38 H 3.676042 5.659034 5.115817 5.623406 3.138690 39 H 4.673755 7.273380 3.372216 7.419336 4.259110 40 H 5.013084 8.508339 2.162197 9.980814 6.291935 41 H 5.752646 9.429372 2.144632 9.837008 5.505805 42 H 1.081207 6.934887 5.137327 8.210149 3.149008 43 H 7.605548 1.080621 9.816586 2.947514 8.464481 44 H 3.135040 8.476343 6.176722 8.513598 1.081469 45 H 8.952233 2.726431 11.331972 2.165156 9.376645 46 H 7.458009 4.041103 8.871512 2.146403 7.136957 47 H 10.711500 5.066470 13.185560 3.407413 10.756137 48 H 9.518445 5.899329 11.161968 3.408655 8.887956 26 27 28 29 30 26 C 0.000000 27 C 2.413995 0.000000 28 C 1.384354 2.787930 0.000000 29 C 2.789163 1.385293 2.426789 0.000000 30 C 2.411128 2.410239 1.402423 1.401185 0.000000 31 C 3.716460 3.716576 2.451690 2.451495 1.428307 32 H 6.806988 6.137032 8.074124 7.515956 8.388977 33 H 5.701962 5.008599 6.813306 6.242605 7.051466 34 H 7.052747 6.542945 8.279668 7.848752 8.636680 35 H 6.244106 4.659710 7.180754 5.848653 7.015812 36 H 7.699168 6.342474 8.754960 7.583688 8.709058 37 H 6.537633 5.513958 7.628261 6.767594 7.732853 38 H 6.923952 5.314462 7.785392 6.389362 7.556492 39 H 8.797234 7.035345 9.685896 8.111034 9.384929 40 H 11.140404 10.249887 12.379152 11.580930 12.586184 41 H 11.210035 9.500006 12.145737 10.579956 11.863528 42 H 9.153198 8.574584 10.280090 9.766774 10.564578 43 H 2.915609 4.322811 4.252047 5.322572 5.297373 44 H 9.592787 8.224626 10.315344 9.050818 10.070081 45 H 1.084902 3.404209 2.129597 3.873978 3.387429 46 H 3.392563 1.084083 3.871939 2.146780 3.396580 47 H 2.146171 3.872636 1.084713 3.409409 2.159118 48 H 3.874013 2.147855 3.409627 1.084857 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788812 0.000000 33 H 8.370680 3.256273 0.000000 34 H 9.999846 2.601163 1.779346 0.000000 35 H 8.256356 3.058732 4.261453 4.741793 0.000000 36 H 9.986983 2.497390 4.714580 4.522577 1.776204 37 H 9.039877 2.473834 4.855930 4.871255 1.774308 38 H 8.725990 4.031706 2.595685 3.460808 3.485354 39 H 10.534455 4.315792 4.524935 4.582989 3.538088 40 H 13.944233 4.492400 6.143998 4.647557 6.438472 41 H 13.008710 5.802451 6.596054 6.117469 5.552500 42 H 11.840383 4.893528 3.584452 2.543760 6.828610 43 H 6.631436 5.142151 4.657090 5.378846 5.921702 44 H 11.054803 6.955466 4.764866 5.186599 7.110596 45 H 4.579341 6.841476 5.863479 7.039507 6.725233 46 H 4.595328 5.568481 4.568987 6.069496 3.773918 47 H 2.674743 8.952456 7.678436 9.100486 8.209433 48 H 2.674699 8.044134 6.762641 8.395385 6.050241 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.981760 4.816570 0.000000 39 H 3.161239 4.703542 2.407649 0.000000 40 H 4.933629 6.134301 6.047604 4.950187 0.000000 41 H 4.514781 6.282450 4.762566 2.499132 4.299237 42 H 6.394968 7.166415 4.506728 5.344468 4.652779 43 H 6.814832 5.596916 6.654282 8.334300 9.348080 44 H 7.243559 8.325667 3.662194 4.640846 7.107740 45 H 8.024777 6.777788 7.423968 9.293519 11.170509 46 H 5.492008 4.867813 4.448949 6.032511 9.503006 47 H 9.749322 8.557443 8.799287 10.736989 13.276135 48 H 7.816714 7.159145 6.505051 8.096672 11.929840 41 42 43 44 45 41 H 0.000000 42 H 6.217471 0.000000 43 H 10.474723 7.599861 0.000000 44 H 5.767763 4.166288 9.286313 0.000000 45 H 11.642575 9.151268 2.248260 10.020354 0.000000 46 H 8.490188 8.064434 4.795700 7.529908 4.297082 47 H 13.192088 11.065746 4.698972 11.212265 2.451593 48 H 10.530881 10.207005 6.345394 9.069492 4.958803 46 47 48 46 H 0.000000 47 H 4.956651 0.000000 48 H 2.479546 4.305301 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758512 0.0624103 0.0596490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5889423315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000061 -0.000522 0.000154 Rot= 1.000000 -0.000397 -0.000038 0.000063 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3518 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2399 718. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094270 A.U. after 9 cycles NFock= 9 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 0.000026395 -0.000011880 0.000053384 2 9 0.000012356 -0.000005482 0.000015225 3 9 0.000027027 0.000005817 0.000002943 4 8 -0.000028576 0.000022716 0.000029674 5 7 0.000021797 -0.000027375 -0.000047465 6 7 -0.000027000 -0.000013051 -0.000019708 7 7 -0.000003711 0.000019125 0.000053237 8 7 -0.000008229 0.000011843 0.000031172 9 7 0.000016850 0.000006917 -0.000006936 10 6 -0.000010673 0.000034202 -0.000047102 11 6 0.000007719 -0.000027036 -0.000006471 12 6 -0.000013898 -0.000009972 0.000028625 13 6 0.000024400 -0.000010597 0.000079508 14 6 -0.000000049 0.000021558 0.000014118 15 6 -0.000008837 0.000016004 -0.000054078 16 6 0.000011525 0.000018278 -0.000061782 17 6 -0.000016244 -0.000001763 -0.000019524 18 6 0.000029817 0.000003753 0.000015428 19 6 0.000001066 -0.000003896 -0.000002183 20 6 0.000039812 0.000014277 -0.000006673 21 6 -0.000013529 0.000023279 0.000020191 22 6 -0.000006793 0.000000695 -0.000022632 23 6 -0.000055685 -0.000017042 0.000016278 24 6 -0.000008262 0.000002842 -0.000009060 25 6 0.000006699 -0.000023703 -0.000047693 26 6 -0.000018061 -0.000013192 0.000012263 27 6 0.000000601 -0.000012103 0.000031793 28 6 0.000037155 0.000014707 -0.000027645 29 6 -0.000005779 0.000007778 -0.000022814 30 6 -0.000008747 -0.000006749 0.000025315 31 6 -0.000014393 -0.000002977 0.000006213 32 1 -0.000016245 -0.000000445 -0.000004237 33 1 0.000000562 -0.000005318 -0.000005255 34 1 0.000004414 -0.000000615 0.000001512 35 1 0.000002153 0.000000179 -0.000005063 36 1 0.000001480 -0.000002942 -0.000004997 37 1 0.000005179 -0.000000539 -0.000003708 38 1 0.000006034 -0.000021494 -0.000003984 39 1 -0.000006918 0.000004073 -0.000004450 40 1 -0.000001582 0.000000528 -0.000005181 41 1 -0.000000945 0.000002972 0.000002185 42 1 0.000008784 -0.000019384 -0.000000196 43 1 0.000008657 0.000002780 -0.000001925 44 1 -0.000001573 0.000003706 0.000008249 45 1 -0.000027789 -0.000006482 -0.000004184 46 1 0.000000417 0.000003728 -0.000004405 47 1 -0.000002197 0.000000331 -0.000007442 48 1 0.000004817 0.000001948 0.000009480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079508 RMS 0.000020055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054049 RMS 0.000011837 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= -2.29D-07 DEPred=-2.89D-07 R= 7.91D-01 Trust test= 7.91D-01 RLast= 4.25D-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 --- 0.00001 0.00068 0.00369 0.00489 0.00583 Eigenvalues --- 0.00867 0.01007 0.01298 0.01386 0.01517 Eigenvalues --- 0.01739 0.01806 0.01921 0.02009 0.02068 Eigenvalues --- 0.02079 0.02135 0.02141 0.02179 0.02180 Eigenvalues --- 0.02181 0.02190 0.02204 0.02215 0.02217 Eigenvalues --- 0.02240 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02417 0.02496 0.02519 0.02886 0.03890 Eigenvalues --- 0.04500 0.04835 0.04958 0.05518 0.05558 Eigenvalues --- 0.05696 0.05835 0.05875 0.06076 0.06705 Eigenvalues --- 0.06826 0.08124 0.08944 0.09419 0.12668 Eigenvalues --- 0.14774 0.15732 0.15996 0.15999 0.16001 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16032 Eigenvalues --- 0.16054 0.16225 0.16412 0.16878 0.17256 Eigenvalues --- 0.17985 0.19011 0.20985 0.21994 0.22223 Eigenvalues --- 0.22682 0.22937 0.23453 0.24037 0.24124 Eigenvalues --- 0.24201 0.24838 0.24945 0.25004 0.25024 Eigenvalues --- 0.25211 0.25488 0.25993 0.26288 0.26869 Eigenvalues --- 0.27578 0.28017 0.29312 0.30177 0.31763 Eigenvalues --- 0.32318 0.33713 0.34147 0.34425 0.34467 Eigenvalues --- 0.34530 0.34727 0.34813 0.35045 0.35275 Eigenvalues --- 0.35403 0.35407 0.35466 0.35499 0.35520 Eigenvalues --- 0.35594 0.35657 0.35877 0.36000 0.36472 Eigenvalues --- 0.37963 0.41180 0.41729 0.42427 0.42940 Eigenvalues --- 0.43302 0.44514 0.45447 0.45623 0.46389 Eigenvalues --- 0.46712 0.47301 0.47494 0.47687 0.47864 Eigenvalues --- 0.48318 0.48721 0.49301 0.51835 0.53317 Eigenvalues --- 0.53890 0.55976 0.57043 0.61195 0.63268 Eigenvalues --- 0.65215 0.75975 1.28119 Eigenvalue 1 is 5.16D-06 Eigenvector: D91 D92 D89 D90 D15 1 0.47244 0.47133 0.43785 0.43674 -0.17444 D14 D13 D12 D11 D19 1 -0.17429 -0.16702 -0.08504 -0.08489 0.08359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.13764653D-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: 1.05329 -1.33041 1.27712 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00571843 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00002546 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 3.30104 0.00005 0.00010 0.00004 0.00013 3.30118 R2 3.23246 -0.00002 0.00002 0.00001 0.00002 3.23249 R3 2.55170 0.00002 0.00002 0.00001 0.00003 2.55173 R4 2.53097 -0.00003 -0.00001 -0.00003 -0.00005 2.53092 R5 2.65411 -0.00003 -0.00003 -0.00002 -0.00004 2.65407 R6 1.84550 -0.00002 -0.00001 -0.00001 -0.00002 1.84548 R7 2.55037 -0.00002 -0.00002 -0.00001 -0.00003 2.55034 R8 2.73661 -0.00001 0.00001 -0.00003 -0.00002 2.73659 R9 2.53374 0.00001 0.00001 0.00002 0.00003 2.53377 R10 2.45367 -0.00000 -0.00002 0.00001 -0.00000 2.45367 R11 2.60117 0.00002 -0.00001 0.00000 -0.00001 2.60117 R12 2.49970 -0.00001 -0.00001 0.00001 -0.00001 2.49969 R13 2.50123 0.00001 -0.00000 -0.00001 -0.00001 2.50122 R14 2.55590 0.00003 0.00002 0.00001 0.00003 2.55593 R15 2.19710 0.00002 -0.00000 0.00001 0.00001 2.19711 R16 2.94769 0.00001 0.00002 0.00004 0.00006 2.94775 R17 2.92114 -0.00001 -0.00001 0.00002 0.00001 2.92115 R18 2.89789 -0.00004 -0.00005 -0.00000 -0.00005 2.89784 R19 2.89058 -0.00002 -0.00002 -0.00001 -0.00003 2.89055 R20 2.84347 -0.00001 -0.00002 0.00000 -0.00001 2.84345 R21 2.06798 0.00001 0.00001 -0.00001 0.00001 2.06799 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 2.63663 -0.00004 -0.00005 0.00001 -0.00004 2.63659 R25 2.63846 0.00002 0.00002 0.00001 0.00003 2.63849 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 R28 2.06551 0.00000 0.00001 -0.00000 0.00000 2.06551 R29 2.61652 0.00001 0.00002 -0.00002 0.00000 2.61652 R30 2.62900 -0.00002 -0.00002 -0.00001 -0.00003 2.62898 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59456 -0.00002 -0.00003 -0.00002 -0.00004 2.59452 R33 2.77730 -0.00003 -0.00006 -0.00001 -0.00007 2.77722 R34 2.62018 -0.00001 -0.00002 0.00002 0.00000 2.62018 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61844 0.00002 0.00003 0.00000 0.00003 2.61847 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00003 0.00001 0.00004 2.04211 R40 2.65115 -0.00002 -0.00004 -0.00001 -0.00005 2.65110 R41 2.65015 -0.00002 -0.00003 0.00001 -0.00003 2.65012 R42 2.04368 0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61605 0.00003 0.00002 0.00001 0.00003 2.61608 R44 2.05017 -0.00000 0.00000 -0.00000 0.00000 2.05017 R45 2.61782 0.00001 0.00001 -0.00001 0.00000 2.61783 R46 2.04862 0.00000 0.00002 -0.00001 0.00002 2.04864 R47 2.65020 -0.00002 -0.00002 0.00001 -0.00001 2.65018 R48 2.04981 -0.00001 -0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00001 0.00001 0.00001 0.00003 2.64789 R50 2.05008 -0.00001 -0.00001 -0.00000 -0.00001 2.05008 R51 2.69911 0.00000 0.00002 -0.00001 0.00001 2.69912 A1 1.56381 -0.00001 -0.00001 -0.00001 -0.00002 1.56379 A2 1.86919 0.00001 0.00003 -0.00004 -0.00001 1.86918 A3 2.09763 0.00002 0.00002 0.00003 0.00005 2.09767 A4 1.91097 -0.00000 -0.00001 0.00000 -0.00001 1.91097 A5 2.27388 -0.00001 0.00000 -0.00004 -0.00004 2.27384 A6 1.95565 -0.00001 -0.00001 -0.00003 -0.00004 1.95560 A7 1.79348 0.00002 0.00003 -0.00001 0.00002 1.79350 A8 1.79149 -0.00001 0.00001 -0.00002 -0.00001 1.79148 A9 1.87368 0.00001 0.00002 0.00001 0.00003 1.87371 A10 1.90492 -0.00000 0.00002 -0.00005 -0.00002 1.90490 A11 1.93160 -0.00000 0.00001 0.00000 0.00001 1.93161 A12 1.91961 -0.00001 -0.00001 -0.00002 -0.00003 1.91958 A13 1.90873 -0.00001 -0.00005 -0.00001 -0.00006 1.90867 A14 1.92465 0.00001 0.00001 0.00006 0.00007 1.92472 A15 1.94168 0.00002 -0.00000 0.00004 0.00003 1.94171 A16 1.96982 -0.00000 -0.00006 -0.00001 -0.00007 1.96975 A17 1.85539 -0.00001 0.00001 -0.00007 -0.00006 1.85533 A18 1.92046 -0.00002 -0.00003 -0.00004 -0.00007 1.92040 A19 1.90034 0.00000 0.00002 0.00004 0.00006 1.90040 A20 1.87259 0.00001 0.00008 0.00004 0.00011 1.87270 A21 1.94439 -0.00001 -0.00001 -0.00004 -0.00004 1.94435 A22 1.89323 0.00001 -0.00000 0.00003 0.00002 1.89326 A23 1.87753 0.00000 0.00001 -0.00000 0.00001 1.87754 A24 1.89629 -0.00000 0.00000 -0.00006 -0.00006 1.89624 A25 1.94570 0.00001 0.00000 0.00005 0.00006 1.94576 A26 1.90576 -0.00000 -0.00001 0.00002 0.00001 1.90577 A27 2.14674 0.00001 0.00002 0.00003 0.00005 2.14679 A28 2.10650 -0.00001 -0.00001 -0.00002 -0.00003 2.10647 A29 2.02995 -0.00001 -0.00001 -0.00001 -0.00002 2.02992 A30 1.92525 0.00000 -0.00001 -0.00000 -0.00001 1.92523 A31 1.93056 0.00001 0.00004 0.00000 0.00004 1.93060 A32 1.92007 -0.00000 0.00000 -0.00002 -0.00002 1.92005 A33 1.89953 -0.00000 0.00001 0.00001 0.00002 1.89954 A34 1.89652 -0.00000 -0.00003 0.00000 -0.00002 1.89650 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98261 -0.00000 -0.00001 0.00001 0.00000 1.98261 A37 2.10877 0.00001 0.00009 0.00004 0.00013 2.10890 A38 2.19151 -0.00001 -0.00008 -0.00005 -0.00013 2.19138 A39 2.08250 -0.00002 -0.00002 -0.00000 -0.00002 2.08248 A40 2.04284 0.00000 -0.00000 -0.00000 -0.00001 2.04283 A41 2.15784 0.00001 0.00002 0.00001 0.00003 2.15787 A42 2.13397 0.00000 -0.00000 0.00001 0.00000 2.13397 A43 2.05646 0.00001 0.00002 0.00000 0.00002 2.05648 A44 2.09273 -0.00001 -0.00001 -0.00001 -0.00002 2.09271 A45 2.00048 0.00001 0.00005 0.00004 0.00008 2.00056 A46 2.07723 0.00004 -0.00000 0.00009 0.00009 2.07732 A47 2.20548 -0.00005 -0.00005 -0.00013 -0.00018 2.20530 A48 2.04862 -0.00000 -0.00000 0.00001 0.00001 2.04863 A49 2.11050 0.00000 -0.00001 0.00003 0.00002 2.11053 A50 2.12406 -0.00000 0.00001 -0.00004 -0.00003 2.12403 A51 2.06648 0.00001 0.00002 0.00000 0.00002 2.06650 A52 2.12154 -0.00000 -0.00000 0.00001 0.00000 2.12154 A53 2.09517 -0.00000 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0.00000 0.00001 0.00001 0.00003 -3.13860 D78 0.00296 0.00000 0.00001 0.00001 0.00003 0.00299 D79 0.00213 -0.00000 -0.00000 -0.00000 -0.00001 0.00212 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00049 -0.00000 -0.00001 -0.00002 -0.00002 -0.00052 D82 -3.14084 0.00000 0.00000 0.00000 0.00001 -3.14084 D83 3.13263 -0.00000 -0.00002 -0.00002 -0.00004 3.13259 D84 -0.00772 0.00000 -0.00001 0.00000 -0.00000 -0.00773 D85 0.00019 0.00001 0.00027 0.00014 0.00041 0.00060 D86 3.13953 0.00000 0.00140 0.00002 0.00141 3.14095 D87 -3.14126 0.00001 -0.00035 0.00019 -0.00016 -3.14143 D88 -0.00192 0.00000 0.00077 0.00007 0.00084 -0.00108 D89 -3.11094 0.00000 0.01035 0.00007 0.01041 -3.10053 D90 0.03117 -0.00000 0.01032 -0.00003 0.01029 0.04146 D91 0.03050 -0.00000 0.01100 0.00001 0.01101 0.04151 D92 -3.11057 -0.00000 0.01097 -0.00008 0.01088 -3.09968 D93 -3.14147 -0.00000 -0.00001 -0.00001 -0.00001 -3.14148 D94 0.00156 -0.00000 -0.00001 -0.00000 -0.00001 0.00155 D95 0.00013 -0.00000 -0.00001 -0.00001 -0.00002 0.00011 D96 -3.14003 -0.00000 -0.00001 0.00000 -0.00001 -3.14004 D97 3.14070 0.00000 0.00001 0.00002 0.00003 3.14073 D98 -0.00234 0.00000 0.00002 0.00001 0.00003 -0.00232 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13803 0.00000 0.00001 -0.00001 -0.00000 3.13802 D101 -3.14039 -0.00000 0.00059 -0.00005 0.00054 -3.13985 D102 0.00336 -0.00000 0.00139 -0.00004 0.00136 0.00472 D103 0.00068 0.00000 0.00062 0.00005 0.00066 0.00134 D104 -3.13875 0.00000 0.00142 0.00006 0.00148 -3.13727 D105 3.14071 0.00000 -0.00049 0.00005 -0.00044 3.14027 D106 0.00027 0.00000 -0.00036 0.00005 -0.00031 -0.00004 D107 -0.00038 -0.00000 -0.00052 -0.00004 -0.00056 -0.00094 D108 -3.14082 -0.00000 -0.00039 -0.00004 -0.00043 -3.14124 D109 -0.00051 -0.00000 -0.00029 -0.00003 -0.00032 -0.00084 D110 -3.14107 -0.00000 0.00009 -0.00001 0.00008 -3.14099 D111 3.13896 -0.00000 -0.00109 -0.00004 -0.00113 3.13783 D112 -0.00160 0.00000 -0.00070 -0.00002 -0.00072 -0.00232 D113 -0.00009 0.00000 0.00010 0.00002 0.00012 0.00003 D114 -3.14118 -0.00000 0.00023 0.00000 0.00023 -3.14095 D115 3.14034 0.00000 -0.00004 0.00002 -0.00002 3.14032 D116 -0.00075 -0.00000 0.00009 0.00000 0.00010 -0.00066 D117 0.00003 0.00000 -0.00014 0.00000 -0.00013 -0.00010 D118 -3.14139 0.00000 0.00006 0.00003 0.00009 -3.14130 D119 3.14059 -0.00000 -0.00052 -0.00002 -0.00054 3.14006 D120 -0.00084 0.00000 -0.00032 0.00001 -0.00031 -0.00115 D121 0.00027 -0.00000 0.00023 0.00000 0.00023 0.00050 D122 -3.14149 -0.00000 0.00003 -0.00002 0.00001 -3.14148 D123 3.14136 0.00000 0.00010 0.00002 0.00012 3.14148 D124 -0.00040 -0.00000 -0.00009 -0.00001 -0.00010 -0.00050 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.037995 0.000006 NO RMS Displacement 0.005719 0.000004 NO Predicted change in Energy=-1.810991D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750994 -1.705779 2.563221 2 9 0 -3.564283 -1.130205 1.731088 3 9 0 -6.999638 -1.092030 -1.440051 4 8 0 -0.863874 0.290087 -1.252194 5 7 0 -2.131763 2.032755 0.735805 6 7 0 1.549916 -1.021071 0.229491 7 7 0 -1.829247 2.737242 -0.374848 8 7 0 -3.509204 3.732561 0.748384 9 7 0 8.653684 0.925941 -1.675751 10 6 0 -1.554184 -0.209407 -0.135718 11 6 0 -0.884940 -1.562253 0.258179 12 6 0 -1.431677 0.799469 1.029046 13 6 0 -3.029678 -0.452173 -0.475595 14 6 0 -0.803556 -2.510045 -0.939645 15 6 0 0.479076 -1.383912 0.867890 16 6 0 -3.962382 -0.896435 0.462141 17 6 0 -3.507638 -0.237079 -1.769716 18 6 0 2.650388 -0.968068 1.054623 19 6 0 -5.297421 -1.118862 0.170044 20 6 0 -4.839145 -0.446627 -2.114100 21 6 0 -3.134919 2.636565 1.389160 22 6 0 2.402473 -1.308408 2.361422 23 6 0 -5.712907 -0.884474 -1.131852 24 6 0 3.946477 -0.567016 0.489677 25 6 0 -2.685098 3.744555 -0.324027 26 6 0 5.114258 -0.540255 1.266662 27 6 0 4.026503 -0.199327 -0.861278 28 6 0 6.325215 -0.157374 0.715783 29 6 0 5.232583 0.185155 -1.423935 30 6 0 6.391314 0.208569 -0.636433 31 6 0 7.638486 0.603985 -1.209389 32 1 0 -1.526723 -2.011448 1.022312 33 1 0 -0.374153 1.029504 1.182378 34 1 0 -1.848105 0.396083 1.952006 35 1 0 -0.147831 -2.095403 -1.706712 36 1 0 -1.794696 -2.670278 -1.371627 37 1 0 -0.404879 -3.477737 -0.624493 38 1 0 -1.064540 1.244048 -1.310630 39 1 0 -2.801215 0.097363 -2.521068 40 1 0 -5.984723 -1.462562 0.933808 41 1 0 -5.197751 -0.276580 -3.122965 42 1 0 -3.547790 2.253879 2.312250 43 1 0 3.085398 -1.347481 3.198004 44 1 0 -2.705752 4.510387 -1.087341 45 1 0 5.084377 -0.823147 2.313608 46 1 0 3.124578 -0.219372 -1.462431 47 1 0 7.222163 -0.140816 1.325546 48 1 0 5.283427 0.468290 -2.469955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432307 0.000000 3 F 8.745008 4.675387 0.000000 4 O 4.598768 4.267248 6.292308 0.000000 5 N 5.062250 3.612065 6.180197 2.931992 0.000000 6 N 2.559960 5.331203 8.711330 3.121042 4.810090 7 N 5.918643 4.733124 6.521574 2.773130 1.349581 8 N 7.142721 4.961374 6.344215 4.780242 2.187885 9 N 9.345980 12.849630 15.784621 9.548173 11.107047 10 C 3.851914 2.893671 5.668622 1.404472 2.473952 11 C 2.830211 3.087880 6.363539 2.390153 3.834941 12 C 3.659783 2.960492 6.377806 2.405395 1.448139 13 C 5.009931 2.369594 4.135236 2.417595 2.906649 14 C 3.915806 4.081469 6.375940 2.818166 5.020786 15 C 1.746907 4.142249 7.832174 3.016710 4.302039 16 C 5.223550 1.350317 3.589084 3.734639 3.464997 17 C 6.250389 3.613379 3.610219 2.745036 3.650043 18 C 2.535308 6.253481 9.968037 4.387983 5.654693 19 C 6.531086 2.332542 2.343218 4.864590 4.502684 20 C 7.396786 4.108287 2.353426 4.133814 4.647495 21 C 5.944299 3.806550 6.069836 4.200042 1.340814 22 C 1.710559 6.002604 10.143851 5.126639 5.862193 23 C 7.490668 3.587951 1.339307 4.990712 4.982264 24 C 3.975862 7.633466 11.127305 5.187312 6.615466 25 C 7.060387 5.362812 6.576726 4.013939 2.087985 26 C 4.698679 8.710959 12.424863 6.540043 7.707595 27 C 4.972480 8.075081 11.077351 4.930327 6.742189 28 C 6.073099 9.988965 13.530444 7.467004 8.735992 29 C 6.289491 9.437648 12.298728 6.099778 7.893776 30 C 6.761340 10.320435 13.477943 7.281727 8.823465 31 C 8.185667 11.711355 14.737854 8.508259 10.063942 32 H 2.766916 2.330366 6.071356 3.303000 4.099236 33 H 3.264116 3.891318 7.434723 2.591082 2.072471 34 H 3.398047 2.307299 6.344985 3.353631 2.058713 35 H 4.380869 4.941884 6.930016 2.531771 5.190719 36 H 4.784749 3.889743 5.439390 3.105552 5.164630 37 H 3.825884 4.587102 7.060282 3.847231 5.932795 38 H 5.196572 4.597590 6.379608 0.976588 2.439040 39 H 6.459063 4.491105 4.495554 2.323892 3.847223 40 H 6.934264 2.569950 2.608171 5.837250 5.205933 41 H 8.352418 5.192179 2.596912 4.754302 5.442740 42 H 5.849907 3.433663 6.098371 4.874951 2.130541 43 H 2.445562 6.813025 11.103367 6.171113 6.686344 44 H 7.994774 6.363717 7.067457 4.607671 3.129215 45 H 4.429397 8.673692 12.656448 7.023953 7.919490 46 H 4.903996 7.467867 10.161781 4.026350 6.126454 47 H 6.771778 10.839316 14.519399 8.497906 9.621233 48 H 7.113535 9.924007 12.424532 6.269290 8.228578 6 7 8 9 10 6 N 0.000000 7 N 5.090077 0.000000 8 N 6.961391 2.252679 0.000000 9 N 7.608175 10.717509 12.715714 0.000000 10 C 3.229181 2.969105 4.488079 10.385629 0.000000 11 C 2.494438 4.447257 5.929765 10.045722 1.559883 12 C 3.583789 2.425685 3.605263 10.442529 1.545805 13 C 4.668348 3.409333 4.386350 11.825418 1.533471 14 C 3.020389 5.376343 7.010000 10.088966 2.550034 15 C 1.298424 4.884329 6.488371 8.867342 2.553593 16 C 5.518612 4.295861 4.659926 12.925043 2.574657 17 C 5.494572 3.689070 4.700944 12.217168 2.546900 18 C 1.376478 5.986639 7.754371 6.861616 4.435189 19 C 6.848292 5.214851 5.202740 14.220460 3.864249 20 C 6.829532 4.713970 5.237191 13.569544 3.842036 21 C 6.055643 2.196961 1.323590 12.300044 3.594932 22 C 2.313989 6.462346 7.934809 7.769730 4.806105 23 C 7.390569 5.364019 5.450560 14.490423 4.329316 24 C 2.453033 6.710031 8.610486 5.392198 5.547637 25 C 6.399447 1.322778 1.352538 11.761790 4.116825 26 C 3.743186 7.851675 9.637929 4.830638 6.822335 27 C 2.828167 6.568856 8.650875 4.831189 5.627665 28 C 4.877083 8.721441 10.575843 3.509240 7.925446 29 C 4.213175 7.581766 9.681007 3.509430 6.919205 30 C 5.069613 8.604663 10.599834 2.590970 7.972224 31 C 6.463890 9.740904 11.742736 1.162659 9.290832 32 H 3.327929 4.959197 6.082673 10.933822 2.142227 33 H 2.968988 2.731048 4.162141 9.470029 2.159804 34 H 4.064717 3.300853 3.916637 11.123350 2.193536 35 H 2.790236 5.287294 7.161808 9.305705 2.828927 36 H 4.058311 5.498731 6.959191 11.054136 2.764273 37 H 3.253570 6.380997 7.969318 10.126948 3.498826 38 H 3.786571 1.920962 4.050755 9.730282 1.932020 39 H 5.267714 3.538353 4.940164 11.515894 2.709075 40 H 7.580353 6.051356 5.757767 15.059804 4.726940 41 H 7.571277 5.289810 5.823379 13.978653 4.712084 42 H 6.407010 3.226070 2.152596 12.905174 4.004346 43 H 3.358023 7.321473 8.677341 7.741301 5.825344 44 H 7.102238 2.102368 2.149519 11.926075 4.950571 45 H 4.107935 8.228145 9.851601 5.631540 7.102561 46 H 2.446402 5.870672 8.031970 5.650509 4.863238 47 H 5.843849 9.648967 11.423589 3.492135 8.897430 48 H 4.841933 7.754208 9.915822 3.492683 7.256780 11 12 13 14 15 11 C 0.000000 12 C 2.543793 0.000000 13 C 2.524005 2.526689 0.000000 14 C 1.529613 3.901687 3.066888 0.000000 15 C 1.504690 2.905873 3.870974 2.486061 0.000000 16 C 3.155243 3.098699 1.395225 3.814043 4.486514 17 C 3.570293 3.635535 1.396231 3.628698 4.915901 18 C 3.672318 4.448381 5.905156 4.276041 2.218647 19 C 4.435577 4.400210 2.450302 4.833386 5.824530 20 C 4.744267 4.800309 2.441086 4.682202 6.168812 21 C 4.896079 2.530936 3.609527 6.111152 5.431106 22 C 3.910902 4.573738 6.187897 4.756006 2.436349 23 C 5.069599 5.082723 2.795939 5.175051 6.526029 24 C 4.938287 5.575189 7.043556 5.327395 3.582351 25 C 5.633981 3.474968 4.213578 6.560427 6.142787 26 C 6.168622 6.685849 8.328680 6.615768 4.728181 27 C 5.218528 5.861966 7.071236 5.354908 4.120378 28 C 7.359988 7.821960 9.435058 7.687320 5.975356 29 C 6.580808 7.127893 8.340894 6.628244 5.505477 30 C 7.541883 8.020110 9.445503 7.697334 6.305041 31 C 8.916004 9.344338 10.745401 9.002111 7.715178 32 H 1.094331 2.812531 2.633237 2.149615 2.107338 33 H 2.798615 1.093062 3.463532 4.149189 2.579046 34 H 2.762574 1.089948 2.830000 4.230639 3.124013 35 H 2.165266 4.184843 3.538488 1.091006 2.743685 36 H 2.170632 4.234874 2.692220 1.092997 3.440961 37 H 2.163019 4.699255 4.008214 1.093020 2.718949 38 H 3.220053 2.409672 2.726942 3.781396 3.746315 39 H 3.761735 3.869353 2.130292 3.645561 4.943634 40 H 5.145308 5.084888 3.426309 5.608167 6.464613 41 H 5.628982 5.707924 3.426360 5.391123 7.027053 42 H 5.086535 2.870515 3.919596 6.387535 5.615634 43 H 4.944925 5.451398 7.189650 5.796176 3.496237 44 H 6.480952 4.457945 5.010605 7.275069 6.979171 45 H 6.356399 6.836808 8.588083 6.935202 4.859358 46 H 4.565092 5.291971 6.237220 4.577196 3.712847 47 H 8.299691 8.709821 10.413515 8.669285 6.871969 48 H 7.043761 7.579268 8.598398 6.947207 6.136257 16 17 18 19 20 16 C 0.000000 17 C 2.371229 0.000000 18 C 6.639645 6.814141 0.000000 19 C 1.384602 2.782720 7.998305 0.000000 20 C 2.758271 1.391194 8.148976 2.424712 0.000000 21 C 3.745149 4.286635 6.824593 4.501764 4.968227 22 C 6.654950 7.289956 1.372959 8.007898 8.556518 23 C 2.367551 2.385205 8.644788 1.386542 1.385634 24 C 7.915764 7.795996 1.469644 9.265869 9.164131 25 C 4.877325 4.315090 7.250993 5.542668 5.040862 26 C 9.119183 9.145961 2.509709 10.485247 10.512305 27 C 8.127711 7.588806 2.480995 9.425748 8.957145 28 C 10.317228 10.142439 3.778412 11.675100 11.521061 29 C 9.448519 8.757244 3.760440 10.729502 10.115098 30 C 10.470286 9.973574 4.270675 11.791479 11.346188 31 C 11.816319 11.191847 5.698966 13.122831 12.554424 32 H 2.736691 3.855883 4.305571 3.967522 4.822643 33 H 4.135621 4.487519 3.626908 5.466156 5.742986 34 H 2.891447 4.123852 4.785670 4.167520 5.117587 35 H 4.548873 3.840005 4.089729 5.567236 4.989274 36 H 3.347848 3.002183 5.342563 4.129494 3.842468 37 H 4.527662 4.630391 4.295640 5.489312 5.573982 38 H 4.015204 2.893652 4.928344 5.068827 4.213263 39 H 3.351936 1.084165 6.606109 3.866824 2.148187 40 H 2.152402 3.866109 8.650102 1.083444 3.410897 41 H 3.842310 2.165485 8.917605 3.400483 1.084123 42 H 3.676855 4.782147 7.097885 4.361838 5.343492 43 H 7.573611 8.329428 2.219746 8.915854 9.582712 44 H 5.763136 4.862828 7.955484 6.323465 5.493414 45 H 9.234562 9.530988 2.744148 10.604906 10.873024 46 H 7.374781 6.639355 2.668513 8.625782 7.993573 47 H 11.243240 11.167745 4.653909 12.610778 12.545909 48 H 9.795133 8.847073 4.628031 11.020117 10.170063 21 22 23 24 25 21 C 0.000000 22 C 6.868102 0.000000 23 C 5.039765 8.845455 0.000000 24 C 7.824204 2.537132 9.799685 0.000000 25 C 2.089256 7.656857 5.590002 7.951700 0.000000 26 C 8.840595 3.023629 11.094992 1.402902 9.039903 27 C 8.024508 3.775358 9.767229 1.402384 7.803104 28 C 9.887046 4.406916 12.200771 2.424320 9.873804 29 C 9.161769 4.956731 11.001508 2.425231 8.750360 30 C 10.037296 5.215285 12.163566 2.801229 9.745873 31 C 11.267213 6.619951 13.434330 4.229539 10.826976 32 H 4.932027 4.210233 4.840933 5.685596 6.023789 33 H 3.201131 3.816494 6.125461 4.657955 3.870559 34 H 2.644323 4.597861 5.107514 6.053358 4.134386 35 H 6.395204 4.865503 5.724236 4.891160 6.515723 36 H 6.130312 5.779842 4.312652 6.391340 6.560516 37 H 6.992325 4.637122 5.929384 5.352379 7.579656 38 H 3.676198 5.658549 5.115651 5.624176 3.138810 39 H 4.674268 7.272776 3.372221 7.418715 4.259399 40 H 5.013139 8.509225 2.162179 9.981382 6.291561 41 H 5.753343 9.429029 2.144634 9.836282 5.506089 42 H 1.081206 6.935268 5.137979 8.212384 3.149017 43 H 7.605057 1.080640 9.816934 2.947137 8.463578 44 H 3.135036 8.476220 6.176528 8.515818 1.081468 45 H 8.965548 2.725871 11.333856 2.164981 9.390727 46 H 7.447768 4.040951 8.868641 2.146415 7.124677 47 H 10.723201 5.066134 13.187413 3.407410 10.768983 48 H 9.511190 5.899047 11.159743 3.408624 8.878981 26 27 28 29 30 26 C 0.000000 27 C 2.414037 0.000000 28 C 1.384371 2.788003 0.000000 29 C 2.789182 1.385294 2.426842 0.000000 30 C 2.411095 2.410241 1.402416 1.401201 0.000000 31 C 3.716428 3.716572 2.451659 2.451492 1.428310 32 H 6.806375 6.137590 8.073691 7.516476 8.388993 33 H 5.709107 5.005230 6.819672 6.240295 7.053619 34 H 7.058393 6.540650 8.284789 7.847140 8.638471 35 H 6.240915 4.662074 7.178075 5.850621 7.015283 36 H 7.696182 6.344480 8.752424 7.585440 8.708560 37 H 6.531932 5.517354 7.623340 6.770293 7.731573 38 H 6.928472 5.310741 7.789661 6.386537 7.557547 39 H 8.798191 7.032828 9.686786 8.108843 9.384391 40 H 11.142209 10.249037 12.380858 11.580237 12.586684 41 H 11.210526 9.497793 12.146150 10.577891 11.862741 42 H 9.161414 8.570847 10.287812 9.763895 10.567109 43 H 2.915128 4.322235 4.251376 5.321814 5.296535 44 H 9.602233 8.219232 10.324612 9.046441 10.073012 45 H 1.084904 3.404137 2.129784 3.873999 3.387515 46 H 3.392601 1.084092 3.872020 2.146814 3.396611 47 H 2.146225 3.872707 1.084712 3.409447 2.159107 48 H 3.874027 2.147885 3.409648 1.084854 2.157932 31 32 33 34 35 31 C 0.000000 32 H 9.788872 0.000000 33 H 8.372812 3.255983 0.000000 34 H 10.001651 2.600735 1.779349 0.000000 35 H 8.255953 3.058751 4.261819 4.741798 0.000000 36 H 9.986593 2.497361 4.714793 4.522384 1.776212 37 H 9.038709 2.473965 4.856022 4.871112 1.774294 38 H 8.727118 4.031685 2.595718 3.460897 3.485566 39 H 10.533970 4.315895 4.524934 4.583234 3.537209 40 H 13.944738 4.492536 6.144158 4.647892 6.437557 41 H 13.007926 5.802546 6.596131 6.117838 5.551179 42 H 11.843008 4.893022 3.584366 2.543641 6.828472 43 H 6.630531 5.142582 4.656318 5.378845 5.921942 44 H 11.057944 6.955219 4.764927 5.186587 7.110770 45 H 4.579485 6.840040 5.874312 7.048162 6.719941 46 H 4.595357 5.569567 4.560244 6.063393 3.779924 47 H 2.674686 8.951771 7.687272 9.107714 8.205596 48 H 2.674648 8.045071 6.757419 8.391525 6.054224 36 37 38 39 40 36 H 0.000000 37 H 1.772510 0.000000 38 H 3.982310 4.816762 0.000000 39 H 3.161350 4.703272 2.407506 0.000000 40 H 4.932539 6.133832 6.047432 4.950177 0.000000 41 H 4.514173 6.281831 4.762384 2.499100 4.299219 42 H 6.394655 7.166155 4.506833 5.344988 4.653029 43 H 6.815177 5.597455 6.653254 8.333521 9.349167 44 H 7.243811 8.325766 3.662295 4.641063 7.107237 45 H 8.019632 6.768398 7.430853 9.295375 11.173078 46 H 5.496767 4.876079 4.439973 6.027940 9.500887 47 H 9.745597 8.550407 8.805493 10.738774 13.278641 48 H 7.820279 7.164753 6.499425 8.093308 11.928328 41 42 43 44 45 41 H 0.000000 42 H 6.218292 0.000000 43 H 10.474352 7.599574 0.000000 44 H 5.767918 4.166302 9.285269 0.000000 45 H 11.643763 9.164191 2.247888 10.034897 0.000000 46 H 8.486567 8.055165 4.795187 7.516919 4.296955 47 H 13.193254 11.077004 4.698400 11.225827 2.451932 48 H 10.527885 10.200402 6.344613 9.059644 4.958821 46 47 48 46 H 0.000000 47 H 4.956731 0.000000 48 H 2.479640 4.305291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758752 0.0624020 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 3094.5749466665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000024 0.000277 -0.000126 Rot= 1.000000 0.000236 0.000019 -0.000024 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3524 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3071 1979. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094268 A.U. after 8 cycles NFock= 8 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 0.000019652 -0.000001957 0.000033483 2 9 0.000008842 -0.000002730 0.000007650 3 9 0.000011012 0.000003610 0.000000050 4 8 -0.000017326 0.000014403 0.000018587 5 7 0.000008679 -0.000011984 -0.000025429 6 7 -0.000011698 -0.000014067 -0.000005951 7 7 -0.000002680 0.000014746 0.000035671 8 7 -0.000004101 0.000008746 0.000020984 9 7 0.000010695 0.000004818 -0.000002714 10 6 -0.000010340 0.000017237 -0.000026785 11 6 0.000003345 -0.000011499 -0.000005564 12 6 -0.000009185 -0.000011431 0.000013899 13 6 0.000014703 -0.000006906 0.000053268 14 6 -0.000000550 0.000017854 0.000009678 15 6 -0.000004058 0.000006790 -0.000037837 16 6 0.000013142 0.000011734 -0.000037827 17 6 -0.000009247 0.000000827 -0.000011287 18 6 0.000023631 0.000011245 0.000006875 19 6 -0.000006788 -0.000002579 -0.000007074 20 6 0.000023226 0.000009803 -0.000005757 21 6 -0.000006105 0.000007400 0.000015230 22 6 -0.000016508 -0.000013080 -0.000014011 23 6 -0.000026453 -0.000010354 0.000017179 24 6 -0.000012861 -0.000000966 -0.000012835 25 6 0.000006276 -0.000016447 -0.000032875 26 6 -0.000003071 -0.000003628 0.000003942 27 6 0.000000391 -0.000006533 0.000026257 28 6 0.000018940 0.000005643 -0.000013797 29 6 0.000000101 0.000005918 -0.000014494 30 6 -0.000006211 -0.000004010 0.000016133 31 6 -0.000008912 0.000000736 -0.000000984 32 1 -0.000009929 -0.000003877 -0.000003580 33 1 0.000000493 -0.000002496 -0.000001737 34 1 0.000002938 -0.000001529 0.000003094 35 1 0.000000830 -0.000000342 -0.000004654 36 1 0.000000587 -0.000002095 -0.000004437 37 1 0.000004430 -0.000000350 -0.000004577 38 1 0.000006366 -0.000011645 -0.000002029 39 1 -0.000006274 0.000003315 -0.000003146 40 1 0.000000524 -0.000000057 -0.000002610 41 1 0.000000033 0.000003489 0.000002049 42 1 0.000005621 -0.000013338 0.000001836 43 1 -0.000008624 -0.000005454 -0.000000604 44 1 -0.000001658 0.000003343 0.000007625 45 1 0.000001778 0.000003370 -0.000008460 46 1 -0.000003693 0.000002668 -0.000003545 47 1 -0.000002761 -0.000000787 -0.000004768 48 1 0.000002795 0.000002446 0.000005875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053268 RMS 0.000012666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029808 RMS 0.000006338 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= 2.14D-08 DEPred=-1.81D-08 R=-1.18D+00 Trust test=-1.18D+00 RLast= 2.19D-02 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00000 0.00224 0.00313 0.00373 0.00512 Eigenvalues --- 0.00835 0.01010 0.01059 0.01405 0.01510 Eigenvalues --- 0.01734 0.01775 0.01827 0.02010 0.02055 Eigenvalues --- 0.02073 0.02135 0.02141 0.02166 0.02179 Eigenvalues --- 0.02181 0.02195 0.02197 0.02212 0.02216 Eigenvalues --- 0.02236 0.02246 0.02269 0.02277 0.02288 Eigenvalues --- 0.02399 0.02510 0.02537 0.02790 0.03797 Eigenvalues --- 0.04458 0.04894 0.04974 0.05364 0.05572 Eigenvalues --- 0.05656 0.05775 0.05921 0.06092 0.06501 Eigenvalues --- 0.07085 0.08054 0.08977 0.09261 0.11540 Eigenvalues --- 0.12979 0.15679 0.15836 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16043 Eigenvalues --- 0.16056 0.16259 0.16403 0.16799 0.17086 Eigenvalues --- 0.17768 0.17994 0.20072 0.21810 0.22241 Eigenvalues --- 0.22439 0.23084 0.23462 0.23797 0.24099 Eigenvalues --- 0.24246 0.24549 0.24684 0.24983 0.25012 Eigenvalues --- 0.25134 0.25446 0.25935 0.26162 0.26511 Eigenvalues --- 0.27489 0.28607 0.28855 0.29537 0.31398 Eigenvalues --- 0.32182 0.33304 0.34017 0.34433 0.34472 Eigenvalues --- 0.34522 0.34755 0.34853 0.35118 0.35258 Eigenvalues --- 0.35406 0.35411 0.35421 0.35495 0.35518 Eigenvalues --- 0.35594 0.35798 0.35860 0.36152 0.36455 Eigenvalues --- 0.37585 0.41098 0.41898 0.42352 0.42668 Eigenvalues --- 0.43028 0.43845 0.45315 0.45729 0.46254 Eigenvalues --- 0.46911 0.47097 0.47588 0.47651 0.47957 Eigenvalues --- 0.48480 0.48829 0.49289 0.52019 0.52972 Eigenvalues --- 0.53731 0.56449 0.56778 0.60661 0.63075 Eigenvalues --- 0.64427 0.86591 1.26722 Eigenvalue 1 is 3.56D-06 Eigenvector: D92 D91 D90 D89 D102 1 0.50772 0.50109 0.47235 0.46573 0.06812 D104 D86 D64 D4 D63 1 0.06154 0.06085 0.05392 -0.05229 0.05043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.26288037D-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=T Rises=F RFO-DIIS coefs: 0.68198 0.44143 -2.00000 1.60343 0.27316 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00860787 RMS(Int)= 0.00002228 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 0.00003 0.00013 0.00007 0.00020 3.30138 R2 3.23249 -0.00001 0.00002 -0.00010 -0.00008 3.23241 R3 2.55173 0.00001 0.00003 -0.00002 0.00001 2.55174 R4 2.53092 -0.00001 -0.00001 -0.00012 -0.00013 2.53080 R5 2.65407 -0.00002 -0.00003 -0.00004 -0.00007 2.65400 R6 1.84548 -0.00001 -0.00001 -0.00003 -0.00005 1.84544 R7 2.55034 -0.00001 -0.00003 -0.00005 -0.00008 2.55026 R8 2.73659 -0.00000 0.00001 -0.00010 -0.00008 2.73650 R9 2.53377 0.00000 0.00001 0.00009 0.00009 2.53386 R10 2.45367 -0.00001 -0.00002 0.00011 0.00009 2.45376 R11 2.60117 0.00001 -0.00001 0.00011 0.00010 2.60126 R12 2.49969 -0.00001 -0.00002 0.00003 0.00001 2.49970 R13 2.50122 0.00001 -0.00000 0.00001 0.00001 2.50123 R14 2.55593 0.00002 0.00003 0.00006 0.00009 2.55602 R15 2.19711 0.00001 -0.00000 0.00006 0.00006 2.19717 R16 2.94775 0.00000 0.00002 0.00016 0.00018 2.94793 R17 2.92115 -0.00001 -0.00002 0.00012 0.00010 2.92125 R18 2.89784 -0.00003 -0.00007 0.00003 -0.00003 2.89781 R19 2.89055 -0.00001 -0.00003 -0.00002 -0.00005 2.89050 R20 2.84345 -0.00000 -0.00002 0.00004 0.00001 2.84346 R21 2.06799 0.00001 0.00002 -0.00006 -0.00005 2.06794 R22 2.06559 -0.00000 0.00000 -0.00002 -0.00001 2.06557 R23 2.05970 0.00000 0.00001 -0.00008 -0.00007 2.05964 R24 2.63659 -0.00003 -0.00007 0.00007 -0.00000 2.63659 R25 2.63849 0.00001 0.00003 0.00006 0.00009 2.63859 R26 2.06170 0.00000 0.00000 0.00002 0.00002 2.06173 R27 2.06546 0.00000 0.00001 -0.00006 -0.00005 2.06541 R28 2.06551 0.00000 0.00001 -0.00003 -0.00002 2.06549 R29 2.61652 0.00001 0.00003 -0.00012 -0.00008 2.61644 R30 2.62898 -0.00001 -0.00003 -0.00001 -0.00004 2.62894 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59452 0.00000 -0.00003 -0.00003 -0.00006 2.59446 R33 2.77722 -0.00000 -0.00009 0.00007 -0.00001 2.77721 R34 2.62018 -0.00001 -0.00004 0.00013 0.00009 2.62028 R35 2.04741 -0.00000 -0.00001 0.00002 0.00001 2.04743 R36 2.61847 0.00001 0.00004 0.00001 0.00004 2.61851 R37 2.04870 -0.00000 -0.00000 0.00003 0.00002 2.04872 R38 2.04318 0.00000 0.00000 -0.00004 -0.00003 2.04315 R39 2.04211 -0.00000 0.00004 -0.00003 0.00001 2.04212 R40 2.65110 0.00001 -0.00006 0.00008 0.00003 2.65113 R41 2.65012 -0.00002 -0.00005 0.00010 0.00005 2.65017 R42 2.04368 0.00000 -0.00000 -0.00001 -0.00001 2.04367 R43 2.61608 0.00001 0.00004 0.00001 0.00004 2.61612 R44 2.05017 -0.00001 0.00000 -0.00005 -0.00004 2.05013 R45 2.61783 0.00001 0.00001 -0.00005 -0.00004 2.61778 R46 2.04864 0.00000 0.00003 -0.00009 -0.00006 2.04858 R47 2.65018 -0.00001 -0.00003 0.00008 0.00005 2.65023 R48 2.04981 -0.00000 -0.00000 -0.00002 -0.00002 2.04979 R49 2.64789 -0.00000 0.00002 0.00005 0.00007 2.64795 R50 2.05008 -0.00001 -0.00001 -0.00001 -0.00002 2.05006 R51 2.69912 0.00000 0.00003 -0.00014 -0.00011 2.69901 A1 1.56379 -0.00000 -0.00001 -0.00003 -0.00004 1.56375 A2 1.86918 0.00001 0.00006 -0.00028 -0.00021 1.86897 A3 2.09767 0.00001 0.00000 0.00023 0.00024 2.09791 A4 1.91097 -0.00000 -0.00000 0.00002 0.00002 1.91099 A5 2.27384 -0.00001 0.00001 -0.00028 -0.00027 2.27357 A6 1.95560 0.00000 -0.00001 -0.00013 -0.00014 1.95546 A7 1.79350 0.00001 0.00003 -0.00007 -0.00004 1.79345 A8 1.79148 -0.00000 0.00000 -0.00012 -0.00012 1.79136 A9 1.87371 0.00000 0.00003 -0.00005 -0.00002 1.87369 A10 1.90490 -0.00000 0.00004 -0.00018 -0.00014 1.90476 A11 1.93161 0.00000 0.00001 0.00009 0.00010 1.93172 A12 1.91958 -0.00000 -0.00002 -0.00013 -0.00015 1.91943 A13 1.90867 -0.00000 -0.00006 0.00003 -0.00003 1.90864 A14 1.92472 0.00000 0.00000 0.00022 0.00022 1.92494 A15 1.94171 0.00001 -0.00001 0.00025 0.00024 1.94196 A16 1.96975 -0.00000 -0.00008 0.00001 -0.00007 1.96968 A17 1.85533 -0.00001 0.00001 -0.00036 -0.00034 1.85498 A18 1.92040 -0.00001 -0.00004 -0.00012 -0.00016 1.92024 A19 1.90040 -0.00000 0.00001 0.00016 0.00017 1.90056 A20 1.87270 0.00001 0.00011 0.00005 0.00016 1.87286 A21 1.94435 -0.00001 -0.00002 -0.00009 -0.00011 1.94424 A22 1.89326 0.00000 -0.00001 0.00013 0.00012 1.89338 A23 1.87754 0.00000 0.00002 -0.00010 -0.00007 1.87747 A24 1.89624 -0.00000 0.00001 -0.00021 -0.00019 1.89604 A25 1.94576 0.00001 0.00001 0.00021 0.00022 1.94597 A26 1.90577 -0.00000 -0.00001 0.00005 0.00004 1.90581 A27 2.14679 0.00000 0.00004 0.00006 0.00009 2.14688 A28 2.10647 0.00000 -0.00002 -0.00000 -0.00002 2.10645 A29 2.02992 -0.00000 -0.00002 -0.00005 -0.00008 2.02984 A30 1.92523 0.00000 -0.00001 0.00015 0.00013 1.92537 A31 1.93060 0.00001 0.00006 -0.00003 0.00003 1.93062 A32 1.92005 -0.00000 0.00000 -0.00012 -0.00012 1.91993 A33 1.89954 -0.00000 0.00001 -0.00001 0.00000 1.89954 A34 1.89650 -0.00000 -0.00004 0.00001 -0.00003 1.89647 A35 1.89117 -0.00000 -0.00001 -0.00000 -0.00001 1.89116 A36 1.98261 -0.00000 -0.00002 0.00005 0.00004 1.98264 A37 2.10890 0.00001 0.00012 -0.00003 0.00009 2.10899 A38 2.19138 -0.00000 -0.00011 -0.00003 -0.00013 2.19125 A39 2.08248 -0.00001 -0.00003 -0.00001 -0.00004 2.08244 A40 2.04283 0.00000 -0.00001 -0.00002 -0.00003 2.04280 A41 2.15787 0.00001 0.00003 0.00003 0.00007 2.15794 A42 2.13397 -0.00000 -0.00000 0.00004 0.00004 2.13401 A43 2.05648 0.00001 0.00002 0.00008 0.00011 2.05659 A44 2.09271 -0.00001 -0.00002 -0.00012 -0.00015 2.09256 A45 2.00056 -0.00001 0.00006 0.00004 0.00009 2.00066 A46 2.07732 -0.00001 -0.00002 0.00048 0.00046 2.07778 A47 2.20530 0.00002 -0.00004 -0.00052 -0.00055 2.20475 A48 2.04863 -0.00000 -0.00001 0.00002 0.00002 2.04865 A49 2.11053 0.00000 -0.00002 0.00017 0.00015 2.11068 A50 2.12403 -0.00000 0.00003 -0.00019 -0.00017 2.12386 A51 2.06650 0.00000 0.00002 -0.00000 0.00002 2.06651 A52 2.12154 -0.00000 -0.00001 0.00001 0.00000 2.12155 A53 2.09515 -0.00000 -0.00001 -0.00001 -0.00002 2.09512 A54 1.92683 -0.00000 -0.00001 0.00005 0.00004 1.92687 A55 2.14400 -0.00001 -0.00005 -0.00016 -0.00021 2.14379 A56 2.21233 0.00001 0.00005 0.00011 0.00017 2.21249 A57 1.92219 0.00001 -0.00002 0.00007 0.00005 1.92224 A58 2.10646 -0.00001 0.00017 -0.00015 0.00001 2.10647 A59 2.25454 0.00000 -0.00015 0.00008 -0.00007 2.25447 A60 2.06891 0.00001 0.00004 -0.00002 0.00002 2.06893 A61 2.08481 0.00000 -0.00001 0.00005 0.00004 2.08485 A62 2.12947 -0.00001 -0.00002 -0.00004 -0.00006 2.12941 A63 2.12516 0.00002 -0.00009 -0.00037 -0.00046 2.12470 A64 2.08540 -0.00001 0.00000 0.00036 0.00037 2.08576 A65 2.07262 -0.00001 0.00009 0.00001 0.00010 2.07272 A66 2.00197 -0.00001 -0.00003 0.00012 0.00010 2.00206 A67 2.12292 0.00001 0.00004 -0.00015 -0.00011 2.12282 A68 2.15829 0.00000 -0.00002 0.00003 0.00001 2.15830 A69 2.10950 0.00000 -0.00003 0.00002 -0.00001 2.10949 A70 2.10199 0.00000 -0.00021 -0.00003 -0.00024 2.10175 A71 2.07170 -0.00000 0.00023 0.00002 0.00025 2.07194 A72 2.11031 0.00001 -0.00006 0.00002 -0.00004 2.11028 A73 2.07358 -0.00000 0.00001 0.00013 0.00014 2.07371 A74 2.09930 -0.00000 0.00005 -0.00015 -0.00010 2.09919 A75 2.09103 -0.00000 -0.00004 -0.00011 -0.00014 2.09088 A76 2.09884 0.00000 0.00004 0.00003 0.00008 2.09892 A77 2.09332 0.00000 -0.00001 0.00007 0.00007 2.09338 A78 2.09017 -0.00000 -0.00001 -0.00008 -0.00009 2.09008 A79 2.10002 0.00000 0.00006 -0.00002 0.00004 2.10006 A80 2.09299 -0.00000 -0.00004 0.00010 0.00005 2.09304 A81 2.09274 0.00000 0.00005 0.00014 0.00018 2.09292 A82 2.09460 -0.00000 -0.00002 -0.00010 -0.00012 2.09447 A83 2.09585 -0.00000 -0.00003 -0.00003 -0.00006 2.09579 A84 3.14159 -0.00001 -0.00008 0.00053 0.00045 3.14204 A85 3.14150 0.00000 -0.00002 0.00016 0.00014 3.14164 D1 0.00686 0.00000 -0.00004 0.00025 0.00021 0.00707 D2 3.12378 0.00000 -0.00018 0.00015 -0.00004 3.12374 D3 -0.00394 0.00000 -0.00015 -0.00017 -0.00032 -0.00426 D4 3.13877 -0.00000 -0.00162 0.00260 0.00098 3.13975 D5 -2.81052 0.00000 0.00019 -0.00216 -0.00197 -2.81249 D6 -0.73050 -0.00000 0.00020 -0.00243 -0.00224 -0.73273 D7 1.39078 0.00000 0.00023 -0.00222 -0.00198 1.38880 D8 3.10539 -0.00001 0.00012 -0.00050 -0.00039 3.10501 D9 0.00024 -0.00001 -0.00019 0.00011 -0.00009 0.00015 D10 -0.98467 0.00000 -0.00004 0.00074 0.00070 -0.98397 D11 1.10170 -0.00000 -0.00004 0.00051 0.00047 1.10217 D12 -3.12207 -0.00000 -0.00005 0.00059 0.00055 -3.12153 D13 2.11189 0.00000 0.00035 -0.00001 0.00034 2.11223 D14 -2.08492 -0.00000 0.00034 -0.00023 0.00011 -2.08481 D15 -0.02551 0.00000 0.00034 -0.00015 0.00018 -0.02533 D16 -0.00535 0.00000 0.00014 -0.00016 -0.00002 -0.00537 D17 -3.13945 0.00000 -0.00002 0.00007 0.00005 -3.13940 D18 -3.10566 0.00000 -0.00021 0.00052 0.00031 -3.10535 D19 0.04343 -0.00000 -0.00037 0.00075 0.00038 0.04381 D20 -0.00770 -0.00000 0.00021 -0.00025 -0.00004 -0.00774 D21 -3.12325 -0.00000 0.00037 -0.00014 0.00022 -3.12303 D22 0.00463 0.00000 -0.00034 0.00012 -0.00022 0.00441 D23 -3.13656 0.00000 0.00048 -0.00150 -0.00102 -3.13758 D24 0.00499 0.00001 0.00019 -0.00003 0.00017 0.00516 D25 -3.14129 0.00000 0.00004 -0.00007 -0.00003 -3.14132 D26 0.00778 0.00000 -0.00002 0.00013 0.00011 0.00790 D27 3.14152 0.00000 0.00015 -0.00011 0.00004 3.14156 D28 -0.00808 -0.00001 -0.00011 -0.00007 -0.00018 -0.00826 D29 3.13830 0.00000 0.00004 -0.00001 0.00002 3.13832 D30 -0.92352 0.00000 -0.00021 -0.00080 -0.00101 -0.92453 D31 1.24504 -0.00000 -0.00033 -0.00075 -0.00108 1.24395 D32 -2.98993 0.00000 -0.00023 -0.00091 -0.00114 -2.99107 D33 -2.99409 0.00000 -0.00026 -0.00049 -0.00075 -2.99484 D34 -0.82554 -0.00000 -0.00038 -0.00044 -0.00082 -0.82636 D35 1.22268 0.00000 -0.00028 -0.00059 -0.00088 1.22180 D36 1.17302 0.00000 -0.00021 -0.00070 -0.00091 1.17211 D37 -2.94161 -0.00000 -0.00033 -0.00065 -0.00098 -2.94260 D38 -0.89340 0.00000 -0.00023 -0.00081 -0.00104 -0.89444 D39 1.16660 -0.00000 -0.00010 0.00122 0.00112 1.16773 D40 -0.91799 0.00000 -0.00008 0.00125 0.00117 -0.91683 D41 -3.01894 -0.00000 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0.00036 1.02337 D60 -3.11683 -0.00000 -0.00046 0.00065 0.00019 -3.11664 D61 1.06384 -0.00000 -0.00050 0.00059 0.00009 1.06392 D62 -1.02489 -0.00000 -0.00052 0.00068 0.00016 -1.02473 D63 1.92246 -0.00001 -0.00030 -0.00340 -0.00370 1.91876 D64 -1.24692 -0.00001 -0.00047 -0.00351 -0.00398 -1.25090 D65 -2.18052 -0.00000 -0.00040 -0.00316 -0.00355 -2.18407 D66 0.93328 -0.00000 -0.00056 -0.00327 -0.00383 0.92945 D67 -0.11549 -0.00000 -0.00034 -0.00300 -0.00334 -0.11883 D68 2.99831 -0.00000 -0.00051 -0.00311 -0.00362 2.99469 D69 -0.00181 0.00000 0.00014 0.00009 0.00023 -0.00157 D70 3.14067 0.00000 0.00015 0.00014 0.00029 3.14096 D71 3.13600 -0.00000 0.00001 -0.00005 -0.00003 3.13596 D72 -0.00471 0.00000 0.00002 0.00000 0.00002 -0.00469 D73 -3.14145 -0.00000 -0.00014 -0.00009 -0.00022 3.14151 D74 0.00846 -0.00000 -0.00013 -0.00008 -0.00021 0.00825 D75 0.00384 -0.00000 -0.00001 0.00005 0.00004 0.00388 D76 -3.12944 -0.00000 -0.00000 0.00005 0.00005 -3.12938 D77 -3.13860 0.00000 0.00000 0.00002 0.00002 -3.13858 D78 0.00299 0.00000 0.00001 0.00003 0.00004 0.00303 D79 0.00212 -0.00000 -0.00000 -0.00003 -0.00004 0.00209 D80 -3.13947 0.00000 0.00000 -0.00002 -0.00002 -3.13949 D81 -0.00052 -0.00000 -0.00001 -0.00007 -0.00008 -0.00060 D82 -3.14084 0.00000 0.00000 0.00004 0.00004 -3.14080 D83 3.13259 -0.00000 -0.00002 -0.00007 -0.00009 3.13250 D84 -0.00773 -0.00000 -0.00001 0.00004 0.00003 -0.00770 D85 0.00060 -0.00000 0.00030 0.00007 0.00038 0.00097 D86 3.14095 -0.00000 0.00194 -0.00301 -0.00107 3.13988 D87 -3.14143 -0.00000 -0.00059 0.00183 0.00124 -3.14019 D88 -0.00108 0.00000 0.00104 -0.00125 -0.00021 -0.00129 D89 -3.10053 -0.00000 0.01443 -0.02289 -0.00846 -3.10899 D90 0.04146 -0.00000 0.01441 -0.02327 -0.00886 0.03260 D91 0.04151 -0.00000 0.01536 -0.02471 -0.00935 0.03215 D92 -3.09968 -0.00000 0.01534 -0.02510 -0.00976 -3.10944 D93 -3.14148 0.00000 -0.00001 -0.00003 -0.00004 -3.14152 D94 0.00155 -0.00000 -0.00002 0.00001 -0.00001 0.00154 D95 0.00011 -0.00000 -0.00002 -0.00004 -0.00006 0.00005 D96 -3.14004 -0.00000 -0.00003 -0.00000 -0.00003 -3.14007 D97 3.14073 0.00000 0.00001 0.00008 0.00010 3.14083 D98 -0.00232 0.00000 0.00002 0.00004 0.00007 -0.00225 D99 -0.00212 -0.00000 0.00000 -0.00002 -0.00002 -0.00214 D100 3.13802 0.00000 0.00001 -0.00007 -0.00005 3.13797 D101 -3.13985 -0.00000 0.00082 -0.00159 -0.00077 -3.14062 D102 0.00472 -0.00000 0.00193 -0.00340 -0.00146 0.00325 D103 0.00134 -0.00000 0.00084 -0.00121 -0.00037 0.00098 D104 -3.13727 -0.00000 0.00195 -0.00301 -0.00106 -3.13833 D105 3.14027 0.00000 -0.00069 0.00139 0.00070 3.14097 D106 -0.00004 0.00000 -0.00050 0.00108 0.00057 0.00053 D107 -0.00094 0.00000 -0.00070 0.00101 0.00031 -0.00063 D108 -3.14124 0.00000 -0.00052 0.00070 0.00018 -3.14107 D109 -0.00084 0.00000 -0.00041 0.00055 0.00015 -0.00069 D110 -3.14099 0.00000 0.00013 -0.00024 -0.00011 -3.14110 D111 3.13783 0.00000 -0.00150 0.00233 0.00083 3.13866 D112 -0.00232 0.00000 -0.00096 0.00153 0.00057 -0.00175 D113 0.00003 -0.00000 0.00013 -0.00016 -0.00003 -0.00000 D114 -3.14095 -0.00000 0.00031 -0.00051 -0.00020 -3.14115 D115 3.14032 0.00000 -0.00005 0.00016 0.00010 3.14042 D116 -0.00066 -0.00000 0.00013 -0.00019 -0.00007 -0.00073 D117 -0.00010 0.00000 -0.00018 0.00032 0.00014 0.00004 D118 -3.14130 0.00000 0.00009 -0.00000 0.00009 -3.14121 D119 3.14006 0.00000 -0.00072 0.00111 0.00040 3.14046 D120 -0.00115 0.00000 -0.00045 0.00079 0.00035 -0.00080 D121 0.00050 -0.00000 0.00032 -0.00052 -0.00020 0.00030 D122 -3.14148 -0.00000 0.00005 -0.00019 -0.00015 3.14156 D123 3.14148 -0.00000 0.00014 -0.00017 -0.00003 3.14145 D124 -0.00050 -0.00000 -0.00013 0.00015 0.00002 -0.00048 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.053791 0.000006 NO RMS Displacement 0.008607 0.000004 NO Predicted change in Energy=-5.613669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751593 -1.698597 2.562678 2 9 0 -3.565348 -1.132169 1.729144 3 9 0 -6.997917 -1.095369 -1.444943 4 8 0 -0.864492 0.296391 -1.249809 5 7 0 -2.136987 2.032806 0.741268 6 7 0 1.551094 -1.018717 0.227557 7 7 0 -1.836851 2.739896 -0.368326 8 7 0 -3.518452 3.729406 0.757802 9 7 0 8.660356 0.910459 -1.677800 10 6 0 -1.554898 -0.206293 -0.134872 11 6 0 -0.883914 -1.559011 0.256877 12 6 0 -1.434304 0.800455 1.031999 13 6 0 -3.029791 -0.450577 -0.476188 14 6 0 -0.801363 -2.505096 -0.942184 15 6 0 0.480000 -1.379854 0.866594 16 6 0 -3.962685 -0.897406 0.460136 17 6 0 -3.506997 -0.234628 -1.770497 18 6 0 2.651446 -0.964622 1.052864 19 6 0 -5.297085 -1.121531 0.166622 20 6 0 -4.837868 -0.445731 -2.116303 21 6 0 -3.141153 2.633147 1.396364 22 6 0 2.403152 -1.302023 2.360319 23 6 0 -5.711851 -0.886168 -1.135379 24 6 0 3.948393 -0.566583 0.487774 25 6 0 -2.695109 3.745045 -0.315209 26 6 0 5.113440 -0.529709 1.268467 27 6 0 4.032329 -0.212787 -0.866677 28 6 0 6.325730 -0.150825 0.717701 29 6 0 5.239694 0.167633 -1.429285 30 6 0 6.395720 0.200915 -0.638108 31 6 0 7.644220 0.592035 -1.210980 32 1 0 -1.525197 -2.009800 1.020453 33 1 0 -0.377193 1.032247 1.185481 34 1 0 -1.849721 0.394528 1.954257 35 1 0 -0.145920 -2.088885 -1.708660 36 1 0 -1.792240 -2.665828 -1.374515 37 1 0 -0.401752 -3.472750 -0.628141 38 1 0 -1.068077 1.249758 -1.307416 39 1 0 -2.800524 0.101763 -2.520931 40 1 0 -5.984640 -1.467229 0.929267 41 1 0 -5.195839 -0.275026 -3.125296 42 1 0 -3.552330 2.247744 2.319061 43 1 0 3.086171 -1.340539 3.196856 44 1 0 -2.717998 4.512112 -1.077211 45 1 0 5.079980 -0.800886 2.318377 46 1 0 3.132544 -0.240479 -1.470671 47 1 0 7.220550 -0.126231 1.330295 48 1 0 5.293680 0.439826 -2.478039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433012 0.000000 3 F 8.745274 4.675331 0.000000 4 O 4.596385 4.267267 6.292374 0.000000 5 N 5.058141 3.610150 6.180100 2.932365 0.000000 6 N 2.560123 5.333443 8.711414 3.122046 4.814315 7 N 5.915323 4.730747 6.519583 2.773664 1.349539 8 N 7.138212 4.957884 6.343282 4.781171 2.187961 9 N 9.345446 12.854861 15.787941 9.554213 11.121788 10 C 3.850149 2.893736 5.668615 1.404434 2.473866 11 C 2.830386 3.088665 6.363348 2.390187 3.834837 12 C 3.656006 2.960134 6.378337 2.405289 1.448094 13 C 5.009104 2.369574 4.135247 2.417637 2.906284 14 C 3.917419 4.081732 6.374745 2.819033 5.021001 15 C 1.747015 4.143691 7.832201 3.016059 4.302391 16 C 5.223697 1.350323 3.589032 3.734684 3.463863 17 C 6.249416 3.613375 3.610178 2.745165 3.650637 18 C 2.535290 6.255713 9.968266 4.387969 5.657804 19 C 6.531508 2.332488 2.343215 4.864633 4.501808 20 C 7.396256 4.108281 2.353416 4.133917 4.647969 21 C 5.939509 3.803720 6.070378 4.200696 1.340862 22 C 1.710517 6.004184 10.144103 5.124983 5.861337 23 C 7.490779 3.587964 1.339239 4.990834 4.982154 24 C 3.975702 7.636570 11.128195 5.189199 6.622155 25 C 7.056573 5.359469 6.574196 4.014705 2.087919 26 C 4.697551 8.711862 12.424474 6.539100 7.707990 27 C 4.973061 8.081352 11.080599 4.938108 6.759336 28 C 6.072112 9.990970 13.531030 7.467958 8.739930 29 C 6.289804 9.444254 12.302624 6.108182 7.912370 30 C 6.760868 10.324915 13.480387 7.286561 8.835473 31 C 8.185096 11.716298 14.740904 8.513936 10.077654 32 H 2.767504 2.331243 6.071657 3.302897 4.098157 33 H 3.260113 3.891606 7.435043 2.590285 2.072515 34 H 3.393845 2.307565 6.346517 3.353557 2.058596 35 H 4.382029 4.942296 6.928672 2.533067 5.191804 36 H 4.786242 3.889567 5.437866 3.106607 5.164547 37 H 3.828727 4.587314 7.058930 3.847989 5.932745 38 H 5.194384 4.596808 6.378208 0.976563 2.439844 39 H 6.457702 4.491179 4.495440 2.324189 3.848525 40 H 6.935301 2.570028 2.608042 5.837348 5.204807 41 H 8.351740 5.192185 2.596927 4.754423 5.443619 42 H 5.844374 3.431032 6.100508 4.875354 2.130452 43 H 2.445535 6.814712 11.103839 6.169287 6.685114 44 H 7.991230 6.360153 7.063765 4.608426 3.129121 45 H 4.427245 8.671715 12.654047 7.019452 7.912123 46 H 4.905398 7.476342 10.166501 4.038974 6.150484 47 H 6.770414 10.840046 14.519159 8.497261 9.621429 48 H 7.114227 9.932469 12.430103 6.281099 8.253262 6 7 8 9 10 6 N 0.000000 7 N 5.095137 0.000000 8 N 6.966070 2.252793 0.000000 9 N 7.608792 10.735591 12.735854 0.000000 10 C 3.230879 2.968843 4.488000 10.391303 0.000000 11 C 2.494402 4.447423 5.929509 10.046609 1.559979 12 C 3.587355 2.425775 3.605220 10.452620 1.545857 13 C 4.669320 3.407911 4.385633 11.830293 1.533454 14 C 3.018555 5.376940 7.010103 10.086193 2.550306 15 C 1.298473 4.885198 6.488758 8.867790 2.553622 16 C 5.520016 4.293656 4.657611 12.929823 2.574706 17 C 5.494661 3.688260 4.701702 12.221469 2.546912 18 C 1.376529 5.990662 7.758130 6.861447 4.436114 19 C 6.849222 5.212485 5.200444 14.224663 3.864262 20 C 6.829409 4.712721 5.237663 13.573267 3.842042 21 C 6.059654 2.196983 1.323594 12.316402 3.594901 22 C 2.314075 6.462216 7.934024 7.768789 4.805493 23 C 7.390909 5.362120 5.449648 14.494220 4.329376 24 C 2.453402 6.718241 8.618713 5.392027 5.550109 25 C 6.404551 1.322783 1.352587 11.782959 4.116513 26 C 3.743385 7.853404 9.639004 4.830651 6.822074 27 C 2.829027 6.588927 8.671454 4.830967 5.634952 28 C 4.877564 8.727167 10.581386 3.509306 7.926807 29 C 4.214063 7.603924 9.704365 3.509199 6.926891 30 C 5.070234 8.619421 10.615536 2.590944 7.976929 31 C 6.464526 9.757770 11.761141 1.162690 9.296188 32 H 3.327837 4.958371 6.081162 10.934074 2.142030 33 H 2.973611 2.731480 4.162341 9.481060 2.159699 34 H 4.067469 3.300804 3.916322 11.131925 2.193711 35 H 2.788198 5.288938 7.163094 9.303092 2.829519 36 H 4.056783 5.498750 6.958851 11.051632 2.764481 37 H 3.250862 6.381534 7.969047 10.121073 3.498971 38 H 3.789746 1.921826 4.051928 9.741392 1.931823 39 H 5.267471 3.538660 4.942197 11.520271 2.709200 40 H 7.581613 6.048785 5.754694 15.064067 4.727046 41 H 7.570721 5.288993 5.824737 13.981945 4.712092 42 H 6.410078 3.226008 2.152672 12.919479 4.004225 43 H 3.358090 7.320971 8.676081 7.739561 5.824642 44 H 7.107577 2.102306 2.149565 11.949877 4.950167 45 H 4.107556 8.221803 9.843371 5.631805 7.098843 46 H 2.447573 5.898532 8.059890 5.650156 4.874181 47 H 5.844253 9.650726 11.424528 3.492335 8.897281 48 H 4.842989 7.783680 9.947144 3.492333 7.267112 11 12 13 14 15 11 C 0.000000 12 C 2.543782 0.000000 13 C 2.524045 2.526913 0.000000 14 C 1.529588 3.901882 3.066609 0.000000 15 C 1.504697 2.906142 3.871079 2.485908 0.000000 16 C 3.155609 3.098785 1.395224 3.813808 4.487250 17 C 3.569986 3.636130 1.396279 3.627889 4.915479 18 C 3.672283 4.450761 5.905819 4.274946 2.218624 19 C 4.435720 4.400452 2.450307 4.832723 5.825066 20 C 4.743957 4.800941 2.441135 4.681122 6.168466 21 C 4.895687 2.530782 3.609461 6.111053 5.431167 22 C 3.910923 4.572845 6.187698 4.756347 2.436348 23 C 5.069524 5.083270 2.796018 5.174083 6.526150 24 C 4.938564 5.580179 7.045406 5.325674 3.582550 25 C 5.633891 3.474941 4.212027 6.560765 6.143498 26 C 6.168552 6.685672 8.328403 6.616195 4.727898 27 C 5.219592 5.875007 7.076904 5.350230 4.121324 28 C 7.360321 7.824439 9.436154 7.687215 5.975387 29 C 6.582023 7.141473 8.347153 6.623830 5.506403 30 C 7.542639 8.028572 9.449387 7.694996 6.305450 31 C 8.916876 9.353822 10.749953 8.999575 7.715615 32 H 1.094304 2.811748 2.633422 2.149697 2.107444 33 H 2.798873 1.093054 3.463551 4.149659 2.579670 34 H 2.762282 1.089912 2.830871 4.230396 3.123947 35 H 2.165349 4.185622 3.538327 1.091019 2.743434 36 H 2.170608 4.234920 2.691814 1.092969 3.440839 37 H 2.162899 4.699203 4.007893 1.093008 2.718811 38 H 3.220266 2.410158 2.725876 3.781991 3.746694 39 H 3.761354 3.870148 2.130403 3.644832 4.942909 40 H 5.145672 5.085126 3.426371 5.607660 6.465534 41 H 5.628536 5.708670 3.426420 5.389862 7.026448 42 H 5.085709 2.870054 3.920127 6.386942 5.615052 43 H 4.944975 5.450244 7.189456 5.796617 3.496255 44 H 6.480911 4.457919 5.008665 7.275503 6.980031 45 H 6.355515 6.830443 8.584911 6.937276 4.858261 46 H 4.566715 5.310650 6.245600 4.569838 3.714427 47 H 8.299845 8.709433 10.413361 8.670309 6.871798 48 H 7.045408 7.597117 8.606997 6.941251 6.137533 16 17 18 19 20 16 C 0.000000 17 C 2.371213 0.000000 18 C 6.640977 6.814006 0.000000 19 C 1.384559 2.782704 7.999324 0.000000 20 C 2.758259 1.391173 8.148784 2.424733 0.000000 21 C 3.743827 4.288005 6.827601 4.500879 4.969624 22 C 6.655697 7.289228 1.372927 8.008654 8.556036 23 C 2.367567 2.385217 8.645189 1.386590 1.385656 24 C 7.918041 7.796976 1.469638 9.267684 9.164835 25 C 4.874449 4.314490 7.255221 5.539494 5.039638 26 C 9.119466 9.145180 2.509393 10.485387 10.511529 27 C 8.133228 7.593339 2.481276 9.430349 8.960816 28 C 10.318683 10.143011 3.778223 11.676292 11.521479 29 C 9.454524 8.762582 3.760598 10.734644 10.119559 30 C 10.474207 9.976763 4.270533 11.794835 11.348863 31 C 11.820800 11.195806 5.698769 13.126746 12.557830 32 H 2.737284 3.855926 4.305554 3.968020 4.822793 33 H 4.135872 4.487589 3.630113 5.466458 5.743153 34 H 2.892422 4.125069 4.787515 4.168739 5.119034 35 H 4.548736 3.839132 4.088427 5.566593 4.988036 36 H 3.347253 3.001321 5.341593 4.128426 3.841215 37 H 4.527360 4.629574 4.294008 5.488548 5.572844 38 H 4.014139 2.892434 4.930441 5.067574 4.211924 39 H 3.351973 1.084165 6.605540 3.866808 2.148079 40 H 2.152460 3.866102 8.651582 1.083451 3.410871 41 H 3.842311 2.165479 8.916975 3.400521 1.084136 42 H 3.676406 4.784215 7.099956 4.362244 5.346014 43 H 7.574456 8.328716 2.219686 8.916797 9.582314 44 H 5.759824 4.861554 7.960073 6.319552 5.491245 45 H 9.232127 9.527629 2.743376 10.602657 10.869969 46 H 7.382537 6.646310 2.669094 8.632243 7.999152 47 H 11.243516 11.167226 4.653663 12.610945 12.545380 48 H 9.803130 8.854796 4.628299 11.027074 10.176607 21 22 23 24 25 21 C 0.000000 22 C 6.866884 0.000000 23 C 5.040217 8.845683 0.000000 24 C 7.831059 2.536743 9.800871 0.000000 25 C 2.089200 7.656606 5.587624 7.960594 0.000000 26 C 8.840720 3.022295 11.094704 1.402917 9.041847 27 C 8.042359 3.775468 9.771114 1.402411 7.824767 28 C 9.891055 4.405686 12.201557 2.424346 9.880296 29 C 9.181593 4.956507 11.006054 2.425211 8.774973 30 C 10.050212 5.214402 12.166441 2.801084 9.762596 31 C 11.282228 6.618945 13.437836 4.229338 10.846456 32 H 4.930474 4.210478 4.841304 5.685667 6.022535 33 H 3.201067 3.815675 6.125788 4.664091 3.870928 34 H 2.643947 4.596749 5.109019 6.057429 4.134141 35 H 6.396107 4.865543 5.723178 4.889286 6.517270 36 H 6.129966 5.780162 4.311349 6.389821 6.560228 37 H 6.991775 4.637935 5.928309 5.349284 7.579840 38 H 3.677206 5.658030 5.114334 5.629101 3.139772 39 H 4.676445 7.271552 3.372178 7.419359 4.260261 40 H 5.011654 8.510597 2.162130 9.983548 6.287887 41 H 5.755399 9.428222 2.144652 9.836477 5.505562 42 H 1.081189 6.933276 5.139853 8.217962 3.148986 43 H 7.603389 1.080644 9.817327 2.946449 8.462918 44 H 3.134987 8.476259 6.173165 8.525439 1.081463 45 H 8.957104 2.723656 11.331342 2.164831 9.383671 46 H 7.472409 4.041704 8.874269 2.146499 7.154093 47 H 10.723033 5.064658 13.187268 3.407457 10.771015 48 H 9.537718 5.899059 11.166141 3.408621 8.911962 26 27 28 29 30 26 C 0.000000 27 C 2.414143 0.000000 28 C 1.384393 2.788151 0.000000 29 C 2.789283 1.385272 2.427023 0.000000 30 C 2.411034 2.410189 1.402440 1.401236 0.000000 31 C 3.716291 3.716456 2.451544 2.451432 1.428254 32 H 6.806151 6.138128 8.073693 7.517060 8.389220 33 H 5.709084 5.020492 6.822585 6.255716 7.063210 34 H 7.057630 6.551719 8.286404 7.858731 8.645527 35 H 6.241409 4.656870 7.178130 5.845918 7.013010 36 H 7.696543 6.340419 8.752374 7.581530 8.706503 37 H 6.532684 5.508660 7.622697 6.761667 7.726677 38 H 6.929129 5.324230 7.793017 6.401080 7.566789 39 H 8.797109 7.037285 9.687160 8.114256 9.387532 40 H 11.142773 10.253717 12.382363 11.585388 12.590182 41 H 11.209428 9.500754 12.146219 10.581718 11.864943 42 H 9.160435 8.586628 10.290460 9.781444 10.578187 43 H 2.913065 4.321961 4.249279 5.321037 5.294917 44 H 9.604874 8.242325 10.332169 9.073220 10.091535 45 H 1.084881 3.404116 2.129939 3.874082 3.387563 46 H 3.392710 1.084060 3.872137 2.146707 3.396513 47 H 2.146283 3.872846 1.084702 3.409608 2.159162 48 H 3.874118 2.147881 3.409802 1.084844 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.789129 0.000000 33 H 8.383310 3.255640 0.000000 34 H 10.009629 2.599635 1.779338 0.000000 35 H 8.253563 3.058875 4.262745 4.742072 0.000000 36 H 9.984347 2.497510 4.715050 4.522147 1.776200 37 H 9.033264 2.473906 4.856421 4.870445 1.774276 38 H 8.737621 4.031457 2.595991 3.461344 3.486819 39 H 10.537980 4.315849 4.525022 4.584435 3.536333 40 H 13.948730 4.493254 6.144631 4.649118 6.437062 41 H 13.010901 5.802610 6.596295 6.119369 5.549652 42 H 11.856024 4.891046 3.583843 2.542905 6.828800 43 H 6.628701 5.142894 4.655173 5.377504 5.922037 44 H 11.079733 6.954014 4.765355 5.186348 7.112488 45 H 4.579511 6.839185 5.867245 7.041474 6.722053 46 H 4.595187 5.570525 4.581837 6.079172 3.771149 47 H 2.674599 8.951644 7.686920 9.106610 8.206834 48 H 2.674630 8.045943 6.777251 8.406871 6.047773 36 37 38 39 40 36 H 0.000000 37 H 1.772471 0.000000 38 H 3.982553 4.817415 0.000000 39 H 3.160770 4.702543 2.406633 0.000000 40 H 4.931559 6.133210 6.046268 4.950171 0.000000 41 H 4.512833 6.280485 4.761100 2.498952 4.299190 42 H 6.394030 7.164928 4.507641 5.347520 4.652814 43 H 6.815623 5.598440 6.652510 8.332257 9.350809 44 H 7.243497 8.326145 3.663085 4.641370 7.102775 45 H 8.021401 6.772756 7.426313 9.291718 11.171368 46 H 5.490452 4.862992 4.460121 6.035021 9.507243 47 H 9.746585 8.551851 8.806373 10.738056 13.279162 48 H 7.814928 7.153204 6.519072 8.101374 11.935120 41 42 43 44 45 41 H 0.000000 42 H 6.221456 0.000000 43 H 10.473616 7.597104 0.000000 44 H 5.766372 4.166309 9.284911 0.000000 45 H 11.640557 9.154830 2.244599 10.028282 0.000000 46 H 8.491228 8.077181 4.795632 7.547899 4.296911 47 H 13.192466 11.075575 4.695922 11.228760 2.452245 48 H 10.533754 10.224120 6.344070 9.095759 4.958895 46 47 48 46 H 0.000000 47 H 4.956839 0.000000 48 H 2.479539 4.305421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760876 0.0623168 0.0596237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3527164297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000034 -0.000213 -0.000050 Rot= 1.000000 -0.000026 -0.000016 0.000062 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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1627 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2397 717. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094252 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004126 0.000020185 -0.000009931 2 9 0.000018669 -0.000003899 0.000006025 3 9 -0.000031907 -0.000000890 -0.000010152 4 8 -0.000032415 0.000012956 0.000001101 5 7 -0.000046700 0.000019662 0.000035515 6 7 -0.000001453 -0.000042261 0.000057040 7 7 -0.000024797 0.000007881 0.000016731 8 7 0.000031146 -0.000034061 -0.000018292 9 7 -0.000040058 -0.000013834 0.000040942 10 6 0.000010242 -0.000033110 0.000019719 11 6 0.000001680 0.000052789 -0.000021439 12 6 -0.000003904 -0.000017471 -0.000051933 13 6 -0.000005196 -0.000001705 0.000009942 14 6 -0.000008929 0.000027945 0.000010974 15 6 0.000029852 -0.000006517 -0.000035864 16 6 0.000056897 0.000013586 -0.000009016 17 6 0.000014174 0.000004732 0.000012161 18 6 0.000023833 0.000049844 -0.000013864 19 6 -0.000071535 0.000002186 -0.000064357 20 6 -0.000010283 -0.000005309 -0.000002111 21 6 0.000034687 -0.000012760 -0.000001503 22 6 -0.000032946 -0.000047660 0.000004866 23 6 0.000050181 -0.000003393 0.000051089 24 6 -0.000019282 -0.000012189 -0.000034399 25 6 0.000017849 0.000020940 -0.000022799 26 6 0.000010195 0.000021465 -0.000047924 27 6 -0.000014043 -0.000008952 0.000072938 28 6 -0.000049584 -0.000005050 -0.000029688 29 6 0.000034998 -0.000000257 0.000031364 30 6 -0.000003834 -0.000007580 0.000035968 31 6 0.000069495 0.000033623 -0.000083850 32 1 -0.000009082 -0.000034281 0.000014539 33 1 0.000003272 0.000006543 0.000005331 34 1 -0.000007016 -0.000015234 0.000017565 35 1 -0.000005977 0.000001963 0.000007379 36 1 -0.000014005 -0.000004072 -0.000009377 37 1 0.000010587 -0.000008003 -0.000009787 38 1 0.000022517 0.000005519 -0.000001337 39 1 0.000001087 0.000003020 0.000003243 40 1 0.000015957 0.000000814 0.000003851 41 1 0.000004625 0.000004519 0.000009889 42 1 -0.000012616 -0.000003744 0.000011340 43 1 -0.000031643 -0.000010512 -0.000002547 44 1 -0.000008977 0.000010243 0.000008056 45 1 0.000041211 0.000009931 0.000000877 46 1 -0.000021258 -0.000001409 -0.000006330 47 1 0.000001781 0.000000286 -0.000005432 48 1 0.000006630 0.000003521 0.000003482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083850 RMS 0.000025798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148006 RMS 0.000023061 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= 1.58D-07 DEPred=-5.61D-08 R=-2.81D+00 Trust test=-2.81D+00 RLast= 2.15D-02 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00000 0.00115 0.00326 0.00374 0.00529 Eigenvalues --- 0.00758 0.01004 0.01291 0.01422 0.01514 Eigenvalues --- 0.01738 0.01803 0.01981 0.02014 0.02070 Eigenvalues --- 0.02078 0.02135 0.02141 0.02170 0.02180 Eigenvalues --- 0.02181 0.02196 0.02209 0.02215 0.02227 Eigenvalues --- 0.02238 0.02248 0.02270 0.02278 0.02289 Eigenvalues --- 0.02456 0.02514 0.02538 0.02920 0.03862 Eigenvalues --- 0.04631 0.04875 0.04944 0.05502 0.05630 Eigenvalues --- 0.05697 0.05725 0.05866 0.06109 0.06714 Eigenvalues --- 0.06763 0.08125 0.09241 0.09521 0.12624 Eigenvalues --- 0.15010 0.15836 0.15927 0.15998 0.16001 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16059 Eigenvalues --- 0.16102 0.16266 0.16370 0.16880 0.17138 Eigenvalues --- 0.17853 0.19154 0.20160 0.22014 0.22333 Eigenvalues --- 0.22727 0.23125 0.23495 0.24049 0.24126 Eigenvalues --- 0.24302 0.24648 0.24921 0.24984 0.25024 Eigenvalues --- 0.25131 0.25515 0.26138 0.26297 0.26945 Eigenvalues --- 0.27813 0.28463 0.28892 0.29505 0.31248 Eigenvalues --- 0.32170 0.33455 0.34112 0.34443 0.34477 Eigenvalues --- 0.34518 0.34746 0.34837 0.35172 0.35318 Eigenvalues --- 0.35406 0.35413 0.35465 0.35498 0.35528 Eigenvalues --- 0.35598 0.35789 0.35876 0.36166 0.36298 Eigenvalues --- 0.37323 0.41426 0.41920 0.42648 0.42961 Eigenvalues --- 0.43001 0.44163 0.45157 0.45826 0.46534 Eigenvalues --- 0.46949 0.47301 0.47643 0.47737 0.48093 Eigenvalues --- 0.48677 0.48822 0.49350 0.52514 0.53252 Eigenvalues --- 0.53694 0.56618 0.56893 0.59454 0.62428 Eigenvalues --- 0.64593 0.74244 1.27469 Eigenvalue 1 is 7.44D-07 Eigenvector: D92 D91 D90 D89 D102 1 -0.50720 -0.50567 -0.47216 -0.47062 -0.06411 D104 D86 D4 D111 D15 1 -0.06258 -0.06244 0.05239 0.04849 0.04297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.23349236D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08914 -2.00000 1.44738 0.46348 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00911904 RMS(Int)= 0.00003884 Iteration 2 RMS(Cart)= 0.00006530 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 3.30138 -0.00002 -0.00017 0.00003 -0.00014 3.30124 R2 3.23241 -0.00000 -0.00004 0.00003 -0.00001 3.23240 R3 2.55174 0.00001 -0.00004 0.00005 0.00000 2.55174 R4 2.53080 0.00003 0.00009 -0.00004 0.00005 2.53084 R5 2.65400 0.00000 0.00006 -0.00005 0.00001 2.65401 R6 1.84544 -0.00000 0.00003 -0.00000 0.00003 1.84547 R7 2.55026 0.00002 0.00005 -0.00001 0.00004 2.55030 R8 2.73650 0.00002 0.00006 -0.00001 0.00004 2.73654 R9 2.53386 -0.00004 -0.00006 0.00002 -0.00005 2.53382 R10 2.45376 -0.00005 -0.00001 -0.00007 -0.00007 2.45368 R11 2.60126 -0.00002 0.00001 -0.00001 -0.00001 2.60126 R12 2.49970 -0.00002 -0.00000 0.00000 -0.00000 2.49970 R13 2.50123 0.00000 0.00003 -0.00005 -0.00002 2.50120 R14 2.55602 -0.00001 -0.00004 -0.00003 -0.00007 2.55595 R15 2.19717 -0.00006 -0.00001 -0.00002 -0.00004 2.19713 R16 2.94793 -0.00003 -0.00010 0.00001 -0.00009 2.94785 R17 2.92125 -0.00003 -0.00003 -0.00004 -0.00006 2.92118 R18 2.89781 -0.00005 0.00006 -0.00006 0.00001 2.89781 R19 2.89050 -0.00002 0.00003 -0.00003 0.00000 2.89050 R20 2.84346 -0.00000 0.00001 -0.00001 0.00000 2.84347 R21 2.06794 0.00003 -0.00000 0.00005 0.00004 2.06798 R22 2.06557 0.00001 0.00000 0.00001 0.00001 2.06558 R23 2.05964 0.00002 0.00002 0.00002 0.00004 2.05968 R24 2.63659 -0.00004 0.00004 -0.00004 0.00000 2.63659 R25 2.63859 -0.00002 -0.00004 -0.00003 -0.00007 2.63852 R26 2.06173 -0.00001 -0.00000 -0.00002 -0.00002 2.06171 R27 2.06541 0.00002 0.00002 0.00002 0.00003 2.06544 R28 2.06549 0.00001 0.00000 0.00001 0.00001 2.06550 R29 2.61644 0.00004 0.00002 0.00001 0.00003 2.61647 R30 2.62894 0.00000 0.00003 -0.00001 0.00003 2.62897 R31 2.04878 -0.00000 -0.00000 0.00000 0.00000 2.04878 R32 2.59446 0.00004 0.00006 0.00001 0.00007 2.59452 R33 2.77721 0.00002 0.00009 0.00001 0.00010 2.77731 R34 2.62028 -0.00004 -0.00003 -0.00001 -0.00004 2.62024 R35 2.04743 -0.00001 -0.00000 -0.00001 -0.00001 2.04742 R36 2.61851 0.00000 -0.00003 0.00000 -0.00003 2.61848 R37 2.04872 -0.00001 -0.00001 -0.00001 -0.00001 2.04871 R38 2.04315 0.00001 0.00001 0.00001 0.00002 2.04317 R39 2.04212 -0.00002 -0.00005 -0.00002 -0.00006 2.04206 R40 2.65113 0.00002 0.00008 -0.00002 0.00005 2.65118 R41 2.65017 -0.00006 0.00002 -0.00005 -0.00002 2.65015 R42 2.04367 0.00001 0.00000 0.00000 0.00000 2.04367 R43 2.61612 -0.00001 -0.00005 -0.00001 -0.00005 2.61607 R44 2.05013 -0.00000 -0.00000 0.00002 0.00002 2.05015 R45 2.61778 0.00003 0.00001 0.00002 0.00003 2.61781 R46 2.04858 0.00002 -0.00001 0.00001 -0.00000 2.04858 R47 2.65023 -0.00004 0.00001 -0.00004 -0.00003 2.65020 R48 2.04979 -0.00000 0.00000 0.00000 0.00001 2.04979 R49 2.64795 -0.00004 -0.00004 -0.00004 -0.00008 2.64787 R50 2.05006 -0.00000 0.00001 -0.00000 0.00001 2.05006 R51 2.69901 0.00005 0.00001 0.00005 0.00005 2.69906 A1 1.56375 0.00000 0.00003 -0.00002 0.00001 1.56375 A2 1.86897 0.00003 0.00004 0.00006 0.00010 1.86907 A3 2.09791 -0.00003 -0.00007 0.00000 -0.00007 2.09784 A4 1.91099 -0.00000 0.00001 -0.00002 -0.00002 1.91097 A5 2.27357 0.00003 0.00008 0.00003 0.00011 2.27367 A6 1.95546 0.00005 0.00007 0.00006 0.00014 1.95560 A7 1.79345 0.00002 0.00000 0.00003 0.00003 1.79348 A8 1.79136 0.00004 0.00003 0.00004 0.00008 1.79144 A9 1.87369 -0.00000 -0.00005 0.00002 -0.00003 1.87366 A10 1.90476 -0.00001 0.00007 -0.00002 0.00005 1.90482 A11 1.93172 0.00001 -0.00002 0.00004 0.00001 1.93173 A12 1.91943 0.00003 0.00005 0.00007 0.00013 1.91956 A13 1.90864 -0.00001 0.00009 -0.00009 -0.00000 1.90864 A14 1.92494 -0.00002 -0.00013 -0.00002 -0.00016 1.92479 A15 1.94196 -0.00003 -0.00006 -0.00009 -0.00016 1.94180 A16 1.96968 -0.00000 0.00010 -0.00000 0.00010 1.96978 A17 1.85498 0.00002 0.00013 0.00005 0.00017 1.85516 A18 1.92024 0.00002 0.00010 0.00002 0.00012 1.92036 A19 1.90056 -0.00001 -0.00011 0.00003 -0.00008 1.90049 A20 1.87286 -0.00001 -0.00016 0.00000 -0.00016 1.87270 A21 1.94424 -0.00001 0.00008 0.00000 0.00008 1.94432 A22 1.89338 -0.00001 -0.00006 0.00000 -0.00005 1.89333 A23 1.87747 0.00001 -0.00002 0.00002 0.00000 1.87747 A24 1.89604 0.00001 0.00013 -0.00004 0.00009 1.89613 A25 1.94597 -0.00000 -0.00011 -0.00002 -0.00013 1.94584 A26 1.90581 -0.00000 -0.00003 0.00004 0.00001 1.90581 A27 2.14688 -0.00003 -0.00007 -0.00002 -0.00009 2.14679 A28 2.10645 0.00002 0.00004 0.00001 0.00004 2.10649 A29 2.02984 0.00001 0.00003 0.00002 0.00005 2.02990 A30 1.92537 -0.00001 0.00003 -0.00010 -0.00007 1.92529 A31 1.93062 0.00000 -0.00005 0.00000 -0.00005 1.93058 A32 1.91993 0.00001 0.00004 0.00004 0.00008 1.92001 A33 1.89954 0.00000 -0.00003 0.00002 -0.00001 1.89953 A34 1.89647 -0.00000 0.00002 0.00001 0.00003 1.89649 A35 1.89116 -0.00000 -0.00001 0.00003 0.00002 1.89119 A36 1.98264 -0.00001 -0.00001 -0.00002 -0.00002 1.98262 A37 2.10899 -0.00001 -0.00018 0.00001 -0.00017 2.10882 A38 2.19125 0.00002 0.00020 0.00002 0.00021 2.19146 A39 2.08244 -0.00002 0.00003 -0.00002 0.00001 2.08245 A40 2.04280 0.00002 0.00001 0.00003 0.00003 2.04284 A41 2.15794 -0.00000 -0.00004 -0.00000 -0.00004 2.15790 A42 2.13401 -0.00001 -0.00001 -0.00002 -0.00003 2.13398 A43 2.05659 0.00000 -0.00001 -0.00005 -0.00007 2.05652 A44 2.09256 0.00001 0.00002 0.00007 0.00009 2.09265 A45 2.00066 -0.00004 -0.00012 -0.00005 -0.00017 2.00048 A46 2.07778 -0.00010 -0.00018 -0.00005 -0.00022 2.07756 A47 2.20475 0.00015 0.00030 0.00009 0.00039 2.20514 A48 2.04865 -0.00000 -0.00001 0.00001 -0.00000 2.04864 A49 2.11068 -0.00001 -0.00006 -0.00001 -0.00007 2.11061 A50 2.12386 0.00002 0.00007 -0.00001 0.00007 2.12393 A51 2.06651 0.00000 -0.00003 0.00003 -0.00000 2.06651 A52 2.12155 -0.00000 -0.00001 0.00001 0.00000 2.12155 A53 2.09512 0.00000 0.00004 -0.00004 -0.00000 2.09512 A54 1.92687 -0.00002 -0.00002 -0.00001 -0.00002 1.92685 A55 2.14379 0.00002 0.00010 0.00002 0.00011 2.14390 A56 2.21249 0.00000 -0.00008 -0.00001 -0.00009 2.21240 A57 1.92224 0.00000 0.00003 0.00002 0.00005 1.92229 A58 2.10647 -0.00003 -0.00024 -0.00003 -0.00027 2.10620 A59 2.25447 0.00003 0.00020 0.00001 0.00021 2.25468 A60 2.06893 0.00000 -0.00003 0.00001 -0.00002 2.06891 A61 2.08485 -0.00000 -0.00003 0.00002 -0.00001 2.08484 A62 2.12941 -0.00000 0.00005 -0.00003 0.00002 2.12943 A63 2.12470 0.00014 0.00032 0.00009 0.00041 2.12511 A64 2.08576 -0.00010 -0.00016 -0.00004 -0.00021 2.08556 A65 2.07272 -0.00004 -0.00015 -0.00005 -0.00020 2.07252 A66 2.00206 -0.00004 -0.00002 -0.00004 -0.00006 2.00200 A67 2.12282 0.00003 0.00002 0.00005 0.00006 2.12288 A68 2.15830 0.00001 0.00000 -0.00001 -0.00000 2.15829 A69 2.10949 0.00001 0.00004 0.00002 0.00006 2.10955 A70 2.10175 0.00004 0.00035 0.00002 0.00037 2.10212 A71 2.07194 -0.00005 -0.00038 -0.00005 -0.00043 2.07152 A72 2.11028 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D42 -3.06435 -0.00001 -0.00036 -0.00023 -0.00058 -3.06493 D43 1.13428 0.00000 -0.00042 -0.00021 -0.00063 1.13365 D44 -0.96673 0.00000 -0.00040 -0.00022 -0.00061 -0.96734 D45 -0.95790 -0.00001 -0.00030 -0.00031 -0.00060 -0.95851 D46 -3.04246 -0.00000 -0.00036 -0.00029 -0.00065 -3.04311 D47 1.13972 -0.00000 -0.00034 -0.00030 -0.00064 1.13908 D48 -3.09476 0.00000 -0.00016 -0.00033 -0.00049 -3.09525 D49 0.05106 0.00000 -0.00045 -0.00023 -0.00068 0.05038 D50 1.12773 0.00000 -0.00014 -0.00032 -0.00046 1.12727 D51 -2.00964 0.00000 -0.00042 -0.00022 -0.00065 -2.01028 D52 -0.98517 -0.00001 -0.00017 -0.00034 -0.00051 -0.98568 D53 2.16065 -0.00001 -0.00046 -0.00024 -0.00070 2.15995 D54 1.12763 -0.00001 0.00012 -0.00007 0.00005 1.12768 D55 -0.97499 -0.00000 0.00016 -0.00003 0.00014 -0.97486 D56 -3.06365 -0.00001 0.00018 -0.00009 0.00009 -3.06356 D57 -1.06854 -0.00000 -0.00004 -0.00001 -0.00005 -1.06860 D58 3.11202 0.00000 0.00001 0.00003 0.00004 3.11206 D59 1.02337 -0.00000 0.00002 -0.00004 -0.00002 1.02335 D60 -3.11664 0.00000 0.00017 -0.00004 0.00012 -3.11652 D61 1.06392 0.00000 0.00021 -0.00001 0.00021 1.06413 D62 -1.02473 -0.00000 0.00023 -0.00007 0.00016 -1.02457 D63 1.91876 0.00001 0.00144 -0.00083 0.00061 1.91937 D64 -1.25090 0.00002 0.00172 -0.00045 0.00128 -1.24962 D65 -2.18407 -0.00001 0.00151 -0.00094 0.00057 -2.18351 D66 0.92945 0.00000 0.00179 -0.00055 0.00123 0.93068 D67 -0.11883 -0.00001 0.00134 -0.00089 0.00045 -0.11838 D68 2.99469 0.00000 0.00162 -0.00050 0.00111 2.99581 D69 -0.00157 -0.00000 -0.00022 -0.00004 -0.00026 -0.00183 D70 3.14096 -0.00000 -0.00027 0.00003 -0.00024 3.14072 D71 3.13596 -0.00000 0.00006 -0.00013 -0.00007 3.13589 D72 -0.00469 -0.00000 0.00001 -0.00006 -0.00006 -0.00475 D73 3.14151 0.00000 0.00024 -0.00004 0.00020 -3.14147 D74 0.00825 -0.00000 0.00023 -0.00006 0.00017 0.00843 D75 0.00388 0.00000 -0.00003 0.00005 0.00002 0.00390 D76 -3.12938 -0.00000 -0.00004 0.00003 -0.00000 -3.12939 D77 -3.13858 0.00000 -0.00005 0.00009 0.00005 -3.13854 D78 0.00303 0.00000 -0.00005 0.00007 0.00002 0.00305 D79 0.00209 0.00000 0.00001 0.00002 0.00003 0.00212 D80 -3.13949 0.00000 0.00000 0.00001 0.00001 -3.13948 D81 -0.00060 0.00000 0.00004 -0.00001 0.00004 -0.00056 D82 -3.14080 -0.00000 -0.00001 -0.00005 -0.00005 -3.14085 D83 3.13250 0.00000 0.00005 0.00001 0.00006 3.13256 D84 -0.00770 -0.00000 -0.00000 -0.00003 -0.00003 -0.00773 D85 0.00097 -0.00002 -0.00052 -0.00023 -0.00075 0.00022 D86 3.13988 -0.00000 -0.00151 -0.00062 -0.00214 3.13774 D87 -3.14019 -0.00002 0.00008 0.00017 0.00025 -3.13994 D88 -0.00129 -0.00000 -0.00091 -0.00022 -0.00114 -0.00242 D89 -3.10899 -0.00001 -0.01126 -0.00481 -0.01606 -3.12506 D90 0.03260 0.00000 -0.01107 -0.00476 -0.01583 0.01677 D91 0.03215 -0.00001 -0.01188 -0.00522 -0.01711 0.01505 D92 -3.10944 -0.00000 -0.01169 -0.00518 -0.01687 -3.12631 D93 -3.14152 0.00000 0.00002 0.00002 0.00004 -3.14148 D94 0.00154 0.00000 0.00001 0.00003 0.00003 0.00158 D95 0.00005 0.00000 0.00002 0.00004 0.00006 0.00012 D96 -3.14007 0.00000 0.00001 0.00004 0.00006 -3.14001 D97 3.14083 -0.00000 -0.00005 -0.00003 -0.00007 3.14075 D98 -0.00225 -0.00000 -0.00003 -0.00003 -0.00007 -0.00232 D99 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00212 D100 3.13797 0.00000 0.00002 0.00001 0.00002 3.13799 D101 -3.14062 0.00000 -0.00054 -0.00027 -0.00081 -3.14143 D102 0.00325 0.00000 -0.00140 -0.00063 -0.00203 0.00123 D103 0.00098 -0.00000 -0.00073 -0.00031 -0.00104 -0.00007 D104 -3.13833 -0.00001 -0.00159 -0.00067 -0.00226 -3.14059 D105 3.14097 -0.00000 0.00042 0.00024 0.00066 -3.14156 D106 0.00053 -0.00000 0.00029 0.00013 0.00042 0.00095 D107 -0.00063 0.00000 0.00061 0.00028 0.00089 0.00026 D108 -3.14107 0.00000 0.00047 0.00018 0.00065 -3.14042 D109 -0.00069 0.00000 0.00037 0.00013 0.00050 -0.00019 D110 -3.14110 0.00000 -0.00008 -0.00003 -0.00011 -3.14121 D111 3.13866 0.00000 0.00121 0.00048 0.00170 3.14036 D112 -0.00175 0.00000 0.00076 0.00032 0.00108 -0.00067 D113 -0.00000 -0.00000 -0.00012 -0.00007 -0.00020 -0.00020 D114 -3.14115 -0.00000 -0.00023 -0.00014 -0.00038 -3.14152 D115 3.14042 -0.00000 0.00001 0.00004 0.00005 3.14047 D116 -0.00073 0.00000 -0.00010 -0.00003 -0.00013 -0.00086 D117 0.00004 0.00000 0.00012 0.00009 0.00021 0.00025 D118 -3.14121 -0.00000 -0.00013 -0.00001 -0.00014 -3.14135 D119 3.14046 0.00000 0.00057 0.00025 0.00082 3.14128 D120 -0.00080 0.00000 0.00032 0.00016 0.00048 -0.00032 D121 0.00030 -0.00000 -0.00025 -0.00012 -0.00036 -0.00006 D122 3.14156 0.00000 0.00001 -0.00002 -0.00001 3.14154 D123 3.14145 -0.00000 -0.00014 -0.00005 -0.00018 3.14127 D124 -0.00048 0.00000 0.00012 0.00005 0.00017 -0.00032 Item Value Threshold Converged? Maximum Force 0.000148 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.061159 0.000006 NO RMS Displacement 0.009121 0.000004 NO Predicted change in Energy=-5.545799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750828 -1.705308 2.559598 2 9 0 -3.564173 -1.135522 1.728141 3 9 0 -6.999226 -1.091158 -1.443210 4 8 0 -0.864794 0.296700 -1.250305 5 7 0 -2.134993 2.031628 0.743180 6 7 0 1.550755 -1.019766 0.226408 7 7 0 -1.834288 2.739708 -0.365654 8 7 0 -3.514324 3.729877 0.762080 9 7 0 8.659386 0.912782 -1.677003 10 6 0 -1.554833 -0.207004 -0.135595 11 6 0 -0.884284 -1.560482 0.254090 12 6 0 -1.433348 0.798301 1.032384 13 6 0 -3.030036 -0.450176 -0.476380 14 6 0 -0.802126 -2.504602 -0.946547 15 6 0 0.479632 -1.382804 0.864239 16 6 0 -3.962405 -0.898233 0.459881 17 6 0 -3.508077 -0.231691 -1.769916 18 6 0 2.650811 -0.966565 1.052162 19 6 0 -5.297158 -1.121137 0.166974 20 6 0 -4.839331 -0.441525 -2.115079 21 6 0 -3.138194 2.632438 1.399277 22 6 0 2.402285 -1.307605 2.358667 23 6 0 -5.712779 -0.883223 -1.134269 24 6 0 3.947631 -0.566758 0.487894 25 6 0 -2.691268 3.745870 -0.311101 26 6 0 5.109197 -0.512126 1.272772 27 6 0 4.034949 -0.229003 -0.870420 28 6 0 6.321331 -0.132748 0.722069 29 6 0 5.242220 0.151910 -1.432931 30 6 0 6.394848 0.202199 -0.637784 31 6 0 7.643245 0.593926 -1.210537 32 1 0 -1.525645 -2.012429 1.016945 33 1 0 -0.376052 1.029064 1.186183 34 1 0 -1.849133 0.391560 1.954143 35 1 0 -0.146537 -2.087309 -1.712293 36 1 0 -1.793097 -2.664137 -1.379144 37 1 0 -0.402916 -3.472975 -0.634196 38 1 0 -1.067436 1.250377 -1.306387 39 1 0 -2.801943 0.105707 -2.520219 40 1 0 -5.984256 -1.467863 0.929559 41 1 0 -5.198001 -0.268808 -3.123473 42 1 0 -3.549691 2.246519 2.321627 43 1 0 3.085140 -1.349332 3.195139 44 1 0 -2.713469 4.513896 -1.072160 45 1 0 5.073285 -0.768522 2.326319 46 1 0 3.137814 -0.269796 -1.477601 47 1 0 7.213335 -0.094286 1.338052 48 1 0 5.298720 0.411246 -2.484808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431163 0.000000 3 F 8.744312 4.675364 0.000000 4 O 4.597133 4.267206 6.292426 0.000000 5 N 5.058856 3.611585 6.180038 2.932126 0.000000 6 N 2.560005 5.332082 8.711768 3.122282 4.812775 7 N 5.915918 4.732218 6.520218 2.773231 1.349561 8 N 7.138895 4.960631 6.344306 4.780837 2.187912 9 N 9.346041 12.853247 15.788052 9.553619 11.118801 10 C 3.850331 2.893632 5.668598 1.404439 2.473926 11 C 2.830182 3.087917 6.363459 2.390127 3.834937 12 C 3.656646 2.960433 6.377901 2.405312 1.448117 13 C 5.008737 2.369581 4.135226 2.417655 2.906507 14 C 3.917089 4.081329 6.375622 2.818420 5.020866 15 C 1.746940 4.142444 7.832158 3.016540 4.302240 16 C 5.222522 1.350325 3.589047 3.734674 3.464647 17 C 6.249360 3.613373 3.610200 2.745202 3.650154 18 C 2.535358 6.253921 9.968231 4.388243 5.655843 19 C 6.530240 2.332528 2.343209 4.864648 4.502359 20 C 7.395920 4.108284 2.353419 4.133975 4.647534 21 C 5.940275 3.806197 6.070624 4.200512 1.340838 22 C 1.710512 6.002149 10.143447 5.125649 5.860645 23 C 7.489906 3.587974 1.339264 4.990856 4.982141 24 C 3.975903 7.634717 11.128245 5.189059 6.619297 25 C 7.057214 5.361759 6.575486 4.014334 2.087960 26 C 4.698402 8.707660 12.422792 6.535189 7.696067 27 C 4.972921 8.082138 11.082618 4.942485 6.766265 28 C 6.072887 9.987038 13.529384 7.464254 8.728940 29 C 6.289844 9.444703 12.304403 6.111460 7.917833 30 C 6.761420 10.323236 13.480456 7.286049 8.832444 31 C 8.185707 11.714651 14.740950 8.513322 10.074618 32 H 2.767025 2.330314 6.071342 3.302912 4.098860 33 H 3.260815 3.891435 7.434748 2.590695 2.072501 34 H 3.394588 2.307470 6.345386 3.353567 2.058633 35 H 4.381808 4.941936 6.929941 2.532356 5.191239 36 H 4.785875 3.889550 5.438947 3.105625 5.164433 37 H 3.828327 4.586706 7.059665 3.847515 5.932783 38 H 5.194997 4.597235 6.378686 0.976580 2.439418 39 H 6.458056 4.491126 4.495512 2.324157 3.847567 40 H 6.933596 2.570016 2.608085 5.837326 5.205574 41 H 8.351610 5.192182 2.596913 4.754497 5.442888 42 H 5.845342 3.433749 6.100277 4.875363 2.130503 43 H 2.445331 6.812574 11.102944 6.170362 6.685266 44 H 7.991840 6.362492 7.065552 4.608044 3.129177 45 H 4.428953 8.665921 12.651441 7.013396 7.893443 46 H 4.904832 7.479499 10.170320 4.048884 6.166922 47 H 6.771378 10.834714 14.516406 8.491680 9.605447 48 H 7.114011 9.934400 12.433086 6.286973 8.264723 6 7 8 9 10 6 N 0.000000 7 N 5.093397 0.000000 8 N 6.964272 2.252719 0.000000 9 N 7.608571 10.731938 12.731236 0.000000 10 C 3.230528 2.968861 4.488258 10.390387 0.000000 11 C 2.494505 4.447271 5.929845 10.046282 1.559934 12 C 3.586061 2.425763 3.605227 10.450702 1.545824 13 C 4.669260 3.408435 4.386474 11.829697 1.533457 14 C 3.019372 5.376391 7.010289 10.086242 2.550131 15 C 1.298434 4.884871 6.488577 8.867694 2.553668 16 C 5.519439 4.294764 4.659560 12.928869 2.574643 17 C 5.495285 3.688188 4.701602 12.221522 2.546915 18 C 1.376526 5.988554 7.755618 6.861724 4.435667 19 C 6.848922 5.213568 5.202402 14.224002 3.864219 20 C 6.830090 4.712856 5.237774 13.573556 3.842041 21 C 6.058091 2.196966 1.323580 12.312742 3.595177 22 C 2.313975 6.461517 7.932942 7.769689 4.805356 23 C 7.391145 5.362750 5.450691 14.494114 4.329334 24 C 2.453284 6.715046 8.614930 5.392259 5.549349 25 C 6.402731 1.322783 1.352551 11.778346 4.116734 26 C 3.743673 7.840335 9.623955 4.830671 6.818057 27 C 2.828349 6.596664 8.679246 4.831115 5.637918 28 C 4.877589 8.714830 10.567005 3.509300 7.923072 29 C 4.213447 7.610042 9.710663 3.509348 6.929057 30 C 5.070035 8.615781 10.611118 2.590953 7.976031 31 C 6.464305 9.754067 11.756562 1.162671 9.295247 32 H 3.327847 4.958795 6.082259 10.933850 2.142139 33 H 2.971777 2.731474 4.162091 9.478951 2.159742 34 H 4.066467 3.300830 3.916406 11.130403 2.193604 35 H 2.789088 5.287914 7.162693 9.303014 2.829280 36 H 4.057475 5.498217 6.959229 11.051583 2.764179 37 H 3.252031 6.381094 7.969412 10.121641 3.498869 38 H 3.789187 1.921235 4.051387 9.739733 1.931908 39 H 5.268456 3.537862 4.941213 11.520609 2.709152 40 H 7.581003 6.050079 5.757179 15.063130 4.726955 41 H 7.571747 5.288790 5.824240 13.982690 4.712102 42 H 6.408831 3.226038 2.152623 12.916248 4.004644 43 H 3.358022 7.321220 8.675890 7.741263 5.824779 44 H 7.105723 2.102345 2.149533 11.944693 4.950403 45 H 4.108645 8.201765 9.819850 5.631473 7.092832 46 H 2.446397 5.917376 8.078645 5.650310 4.881175 47 H 5.844405 9.632944 11.403448 3.492250 8.891856 48 H 4.842079 7.796945 9.961192 3.492587 7.271329 11 12 13 14 15 11 C 0.000000 12 C 2.543830 0.000000 13 C 2.524008 2.526752 0.000000 14 C 1.529588 3.901766 3.066807 0.000000 15 C 1.504699 2.906025 3.871023 2.486016 0.000000 16 C 3.155274 3.098728 1.395224 3.813899 4.486647 17 C 3.570234 3.635694 1.396243 3.628530 4.915857 18 C 3.672404 4.449213 5.905516 4.275882 2.218691 19 C 4.435547 4.400251 2.450294 4.833138 5.824599 20 C 4.744199 4.800459 2.441098 4.681964 6.168769 21 C 4.896136 2.530844 3.610028 6.111406 5.431124 22 C 3.910847 4.572301 6.187308 4.756625 2.436301 23 C 5.069575 5.082857 2.795972 5.174807 6.526069 24 C 4.938578 5.578063 7.044945 5.326636 3.582539 25 C 5.634004 3.474979 4.212942 6.560568 6.143235 26 C 6.169163 6.676818 8.325292 6.621108 4.728409 27 C 5.218832 5.880331 7.079420 5.346161 4.120749 28 C 7.360592 7.816533 9.433191 7.691138 5.975642 29 C 6.581213 7.145544 8.349114 6.620252 5.505867 30 C 7.542429 8.026546 9.448813 7.695358 6.305401 31 C 8.916577 9.351845 10.749328 8.999713 7.715536 32 H 1.094326 2.812287 2.633220 2.149655 2.107340 33 H 2.798722 1.093060 3.463509 4.149322 2.579332 34 H 2.762533 1.089934 2.830282 4.230601 3.124005 35 H 2.165290 4.185198 3.538680 1.091008 2.743526 36 H 2.170587 4.234780 2.691955 1.092985 3.440913 37 H 2.162960 4.699263 4.007989 1.093014 2.719009 38 H 3.220180 2.410003 2.726277 3.781500 3.746823 39 H 3.761700 3.869590 2.130331 3.645466 4.943577 40 H 5.145343 5.084961 3.426335 5.607947 6.464777 41 H 5.628900 5.708107 3.426379 5.390872 7.026973 42 H 5.086489 2.870260 3.920593 6.387741 5.615284 43 H 4.944763 5.450373 7.189152 5.796468 3.496124 44 H 6.480966 4.457967 5.009709 7.275186 6.979729 45 H 6.357197 6.816558 8.580225 6.945939 4.859698 46 H 4.565293 5.323193 6.251188 4.560647 3.713346 47 H 8.300369 8.698003 10.408912 8.676210 6.872229 48 H 7.044062 7.605340 8.610691 6.934604 6.136639 16 17 18 19 20 16 C 0.000000 17 C 2.371220 0.000000 18 C 6.640037 6.814401 0.000000 19 C 1.384575 2.782710 7.998604 0.000000 20 C 2.758260 1.391189 8.149191 2.424716 0.000000 21 C 3.745321 4.287637 6.825386 4.502114 4.969287 22 C 6.654490 7.289386 1.372963 8.007478 8.556021 23 C 2.367562 2.385216 8.645061 1.386571 1.385640 24 C 7.917027 7.797279 1.469689 9.266955 9.165253 25 C 4.876258 4.314662 7.252816 5.541388 5.040117 26 C 9.116130 9.142976 2.509750 10.482649 10.509792 27 C 8.134816 7.596469 2.481160 9.431878 8.963659 28 C 10.315519 10.140860 3.778482 11.673660 11.519771 29 C 9.455720 8.765181 3.760594 10.735867 10.122014 30 C 10.473228 9.976868 4.270801 11.794145 11.349165 31 C 11.819811 11.195826 5.699064 13.126043 12.558067 32 H 2.736705 3.855861 4.305561 3.967514 4.822638 33 H 4.135687 4.487494 3.628002 5.466209 5.742980 34 H 2.891765 4.124215 4.786186 4.167866 5.117996 35 H 4.548966 3.840129 4.089430 5.567229 4.989305 36 H 3.347585 3.001775 5.342408 4.129137 3.842024 37 H 4.527280 4.630098 4.295479 5.488773 5.573553 38 H 4.014607 2.892768 4.929802 5.068079 4.212328 39 H 3.351949 1.084167 6.606376 3.866815 2.148151 40 H 2.152431 3.866103 8.650475 1.083447 3.410872 41 H 3.842304 2.165488 8.917772 3.400492 1.084128 42 H 3.677757 4.783720 7.098006 4.363173 5.345382 43 H 7.573177 8.328949 2.219798 8.915423 9.582263 44 H 5.761782 4.861981 7.957619 6.321749 5.492100 45 H 9.227356 9.524027 2.744280 10.598736 10.867055 46 H 7.386601 6.652426 2.668775 8.635866 8.004419 47 H 11.238979 11.163647 4.653947 12.607073 12.542386 48 H 9.805833 8.859126 4.628169 11.029632 10.180570 21 22 23 24 25 21 C 0.000000 22 C 6.865950 0.000000 23 C 5.040558 8.845053 0.000000 24 C 7.827796 2.537073 9.800770 0.000000 25 C 2.089226 7.655687 5.588885 7.956892 0.000000 26 C 8.827443 3.023132 11.092643 1.402945 9.026984 27 C 8.049432 3.775708 9.773220 1.402398 7.832908 28 C 9.878638 4.406548 12.199550 2.424387 9.866006 29 C 9.187261 4.956977 11.007847 2.425286 8.781531 30 C 10.046620 5.215245 12.166317 2.801306 9.758167 31 C 11.278567 6.619871 13.437677 4.229588 10.841858 32 H 4.931662 4.210181 4.840963 5.685649 6.023321 33 H 3.200882 3.814957 6.125520 4.661383 3.870803 34 H 2.644067 4.596233 5.107947 6.055637 4.134237 35 H 6.395929 4.865917 5.724246 4.890308 6.516516 36 H 6.130467 5.780367 4.312253 6.390680 6.560154 37 H 6.992341 4.638448 5.928874 5.350929 7.579754 38 H 3.676785 5.658167 5.114791 5.627817 3.139253 39 H 4.675456 7.272204 3.372212 7.420088 4.259488 40 H 5.013300 8.508942 2.162150 9.982456 6.290152 41 H 5.754590 9.428536 2.144630 9.837344 5.505523 42 H 1.081200 6.932473 5.139791 8.215044 3.149000 43 H 7.603256 1.080610 9.816538 2.947115 8.462960 44 H 3.135009 8.475339 6.174837 8.521565 1.081466 45 H 8.936124 2.725050 11.328195 2.165089 9.360769 46 H 7.489170 4.041658 8.878467 2.146430 7.173876 47 H 10.704808 5.065570 13.184051 3.407465 10.750240 48 H 9.549939 5.899410 11.169276 3.408650 8.926625 26 27 28 29 30 26 C 0.000000 27 C 2.414009 0.000000 28 C 1.384366 2.787979 0.000000 29 C 2.789170 1.385285 2.426837 0.000000 30 C 2.411096 2.410223 1.402425 1.401192 0.000000 31 C 3.716393 3.716543 2.451628 2.451481 1.428282 32 H 6.807164 6.137015 8.074353 7.515999 8.389095 33 H 5.698309 5.026856 6.813234 6.260522 7.060853 34 H 7.049771 6.556347 8.279456 7.862378 8.643909 35 H 6.246163 4.652620 7.181904 5.842161 7.013282 36 H 7.701005 6.336782 8.755968 7.578173 8.706776 37 H 6.541142 5.502163 7.629683 6.756132 7.727646 38 H 6.921653 5.330382 7.785985 6.405810 7.565143 39 H 8.795148 7.041091 9.685216 8.117443 9.387962 40 H 11.139835 10.254714 12.379541 11.586146 12.589197 41 H 11.208234 9.503957 12.145029 10.584571 11.865692 42 H 9.148036 8.593261 10.278939 9.786817 10.575028 43 H 2.914312 4.322735 4.250774 5.322194 5.296481 44 H 9.589250 8.250875 10.316888 9.080202 10.086667 45 H 1.084891 3.404168 2.129658 3.873976 3.387438 46 H 3.392585 1.084059 3.871965 2.146708 3.396519 47 H 2.146217 3.872677 1.084705 3.409436 2.159109 48 H 3.874009 2.147856 3.409652 1.084847 2.157938 31 32 33 34 35 31 C 0.000000 32 H 9.788937 0.000000 33 H 8.381094 3.255900 0.000000 34 H 10.008066 2.600413 1.779366 0.000000 35 H 8.253573 3.058805 4.262115 4.741981 0.000000 36 H 9.984386 2.497499 4.714727 4.522304 1.776199 37 H 9.033966 2.473860 4.856218 4.870901 1.774287 38 H 8.735907 4.031592 2.596131 3.461167 3.486111 39 H 10.538290 4.315897 4.524925 4.583610 3.537407 40 H 13.947751 4.492594 6.144302 4.648275 6.437551 41 H 13.011581 5.802541 6.596120 6.118267 5.551186 42 H 11.852808 4.892607 3.583771 2.543190 6.829059 43 H 6.630426 5.142330 4.655376 5.377530 5.922097 44 H 11.074603 6.954726 4.765258 5.186448 7.111598 45 H 4.579335 6.841610 5.850342 7.028810 6.730240 46 H 4.595241 5.568427 4.596743 6.089656 3.761037 47 H 2.674652 8.952773 7.673576 9.096370 8.212457 48 H 2.674684 8.044155 6.786819 8.414065 6.040727 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.981871 4.817000 0.000000 39 H 3.160990 4.703125 2.406693 0.000000 40 H 4.932240 6.133283 6.046768 4.950173 0.000000 41 H 4.513719 6.281404 4.761438 2.499054 4.299186 42 H 6.394988 7.166010 4.507369 5.346558 4.654201 43 H 6.815422 5.598231 6.653278 8.333078 9.348841 44 H 7.243306 8.325898 3.662628 4.640779 7.105376 45 H 8.029385 6.787303 7.414915 9.288294 11.167328 46 H 5.482377 4.848552 4.474860 6.042249 9.510097 47 H 9.752082 8.562276 8.796155 10.734618 13.275163 48 H 7.808607 7.142870 6.528458 8.106500 11.937106 41 42 43 44 45 41 H 0.000000 42 H 6.220363 0.000000 43 H 10.473911 7.596983 0.000000 44 H 5.766718 4.166300 9.284996 0.000000 45 H 11.638267 9.134890 2.246088 10.004356 0.000000 46 H 8.496747 8.092510 4.796110 7.568726 4.297043 47 H 13.190031 11.058459 4.697436 11.206511 2.451750 48 H 10.538099 10.235450 6.345185 9.111667 4.958792 46 47 48 46 H 0.000000 47 H 4.956670 0.000000 48 H 2.479475 4.305296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760078 0.0623295 0.0596379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3761525479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000048 -0.000519 0.000166 Rot= 1.000000 -0.000345 -0.000030 0.000037 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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1309 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094285 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 0.000013517 0.000003078 0.000014480 2 9 0.000007015 -0.000001830 0.000003735 3 9 -0.000016717 0.000000144 -0.000008257 4 8 -0.000030933 0.000008969 0.000003344 5 7 -0.000018132 0.000010807 0.000006928 6 7 -0.000014628 -0.000017745 0.000002081 7 7 -0.000016212 0.000012126 0.000023788 8 7 0.000002566 0.000000782 0.000004137 9 7 -0.000007157 -0.000001669 0.000015160 10 6 0.000000519 -0.000004862 -0.000002310 11 6 0.000007562 0.000009930 -0.000007623 12 6 -0.000004709 -0.000019262 -0.000015838 13 6 0.000008085 -0.000006242 0.000037030 14 6 -0.000005850 0.000022202 0.000012300 15 6 -0.000001420 0.000005942 -0.000030906 16 6 0.000036881 0.000011758 -0.000021876 17 6 -0.000000072 0.000005307 -0.000003166 18 6 0.000025823 0.000012401 0.000005053 19 6 -0.000042833 -0.000001418 -0.000035165 20 6 0.000008838 0.000004982 -0.000008590 21 6 0.000012876 -0.000013784 0.000006550 22 6 -0.000011434 -0.000009923 -0.000008618 23 6 0.000020391 -0.000006995 0.000041937 24 6 -0.000011916 -0.000002918 -0.000013907 25 6 0.000020062 -0.000001394 -0.000029739 26 6 -0.000008653 -0.000002763 -0.000008552 27 6 -0.000005681 -0.000010541 0.000048354 28 6 0.000002224 0.000007491 -0.000029627 29 6 0.000011216 0.000006415 -0.000009197 30 6 -0.000006706 -0.000007300 0.000035515 31 6 0.000018564 0.000010933 -0.000035920 32 1 -0.000006327 -0.000015313 -0.000000527 33 1 0.000000197 0.000003982 0.000002911 34 1 0.000000485 -0.000005575 0.000008803 35 1 -0.000001323 -0.000001267 -0.000002453 36 1 -0.000004032 -0.000004495 -0.000006976 37 1 0.000007173 -0.000003791 -0.000007484 38 1 0.000018856 -0.000002921 0.000002075 39 1 -0.000005404 0.000002341 -0.000002549 40 1 0.000008350 0.000000077 0.000001647 41 1 0.000003162 0.000003833 0.000004301 42 1 -0.000000962 -0.000009775 0.000005037 43 1 0.000003505 0.000000438 0.000001699 44 1 -0.000005192 0.000005944 0.000007389 45 1 -0.000010255 -0.000006214 0.000000506 46 1 -0.000002709 0.000006160 -0.000008464 47 1 -0.000000967 -0.000000246 -0.000002633 48 1 0.000002356 0.000002201 0.000005616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048354 RMS 0.000013828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031253 RMS 0.000007399 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= -3.30D-07 DEPred=-5.55D-07 R= 5.96D-01 Trust test= 5.96D-01 RLast= 3.37D-02 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00002 0.00056 0.00305 0.00376 0.00530 Eigenvalues --- 0.00745 0.00999 0.01256 0.01386 0.01502 Eigenvalues --- 0.01734 0.01801 0.01919 0.01983 0.02059 Eigenvalues --- 0.02075 0.02134 0.02141 0.02167 0.02180 Eigenvalues --- 0.02181 0.02194 0.02208 0.02216 0.02221 Eigenvalues --- 0.02238 0.02246 0.02269 0.02278 0.02288 Eigenvalues --- 0.02447 0.02500 0.02514 0.02838 0.03854 Eigenvalues --- 0.04481 0.04837 0.04938 0.05477 0.05565 Eigenvalues --- 0.05661 0.05696 0.05876 0.06049 0.06560 Eigenvalues --- 0.06748 0.08100 0.09182 0.09530 0.12681 Eigenvalues --- 0.13982 0.15335 0.15907 0.15987 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16034 Eigenvalues --- 0.16092 0.16226 0.16376 0.16562 0.17073 Eigenvalues --- 0.17858 0.18288 0.19976 0.21909 0.22284 Eigenvalues --- 0.22397 0.22850 0.23471 0.23727 0.24063 Eigenvalues --- 0.24162 0.24589 0.24881 0.24979 0.25015 Eigenvalues --- 0.25090 0.25523 0.26160 0.26182 0.26620 Eigenvalues --- 0.27793 0.28504 0.29021 0.29526 0.30843 Eigenvalues --- 0.32052 0.33442 0.33627 0.34430 0.34471 Eigenvalues --- 0.34517 0.34734 0.34815 0.35178 0.35252 Eigenvalues --- 0.35405 0.35407 0.35417 0.35490 0.35519 Eigenvalues --- 0.35588 0.35740 0.35863 0.36190 0.36268 Eigenvalues --- 0.37298 0.41009 0.41871 0.42531 0.42826 Eigenvalues --- 0.42910 0.43800 0.44788 0.45463 0.45964 Eigenvalues --- 0.46865 0.46984 0.47561 0.47638 0.47870 Eigenvalues --- 0.48606 0.48809 0.49297 0.51712 0.52901 Eigenvalues --- 0.53583 0.55241 0.56628 0.58166 0.62045 Eigenvalues --- 0.64358 0.71113 1.26505 Eigenvalue 1 is 2.45D-05 Eigenvector: D92 D91 D90 D89 D15 1 -0.37857 -0.37312 -0.35707 -0.35162 -0.29991 D14 D13 D12 D11 D10 1 -0.29859 -0.28834 -0.15740 -0.15608 -0.14583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.23164065D-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=T Rises=F RFO-DIIS coefs: 0.55360 0.03081 0.63254 -0.21695 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00801272 RMS(Int)= 0.00002995 Iteration 2 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30124 0.00002 0.00001 0.00006 0.00007 3.30130 R2 3.23240 -0.00001 0.00004 -0.00000 0.00004 3.23244 R3 2.55174 0.00001 0.00000 0.00003 0.00003 2.55177 R4 2.53084 0.00002 0.00002 -0.00001 0.00001 2.53086 R5 2.65401 -0.00001 0.00002 -0.00004 -0.00002 2.65399 R6 1.84547 -0.00001 0.00000 -0.00001 -0.00001 1.84546 R7 2.55030 0.00000 0.00001 -0.00001 -0.00001 2.55029 R8 2.73654 0.00001 0.00001 0.00000 0.00001 2.73656 R9 2.53382 -0.00002 -0.00001 0.00001 -0.00001 2.53381 R10 2.45368 -0.00001 -0.00001 -0.00003 -0.00004 2.45365 R11 2.60126 0.00001 -0.00004 0.00001 -0.00003 2.60122 R12 2.49970 -0.00002 -0.00000 -0.00001 -0.00001 2.49968 R13 2.50120 0.00001 0.00001 -0.00001 -0.00001 2.50120 R14 2.55595 0.00001 -0.00000 0.00001 0.00000 2.55595 R15 2.19713 -0.00001 -0.00001 -0.00001 -0.00001 2.19712 R16 2.94785 -0.00001 -0.00002 0.00001 -0.00002 2.94783 R17 2.92118 -0.00001 -0.00001 -0.00002 -0.00003 2.92116 R18 2.89781 -0.00003 -0.00000 -0.00004 -0.00004 2.89777 R19 2.89050 -0.00001 0.00001 -0.00002 -0.00001 2.89050 R20 2.84347 -0.00001 -0.00001 -0.00002 -0.00003 2.84344 R21 2.06798 0.00001 0.00000 0.00002 0.00002 2.06800 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05968 0.00001 0.00001 0.00001 0.00002 2.05969 R24 2.63659 -0.00003 -0.00001 -0.00004 -0.00005 2.63654 R25 2.63852 0.00000 -0.00000 0.00001 0.00001 2.63853 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06544 0.00001 0.00001 0.00001 0.00001 2.06546 R28 2.06550 0.00001 0.00001 0.00001 0.00001 2.06551 R29 2.61647 0.00003 0.00002 0.00002 0.00004 2.61651 R30 2.62897 -0.00001 -0.00000 -0.00001 -0.00002 2.62895 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R32 2.59452 -0.00000 -0.00001 0.00000 -0.00001 2.59451 R33 2.77731 -0.00002 -0.00005 -0.00001 -0.00006 2.77725 R34 2.62024 -0.00003 -0.00002 -0.00002 -0.00005 2.62019 R35 2.04742 -0.00000 -0.00000 -0.00001 -0.00001 2.04741 R36 2.61848 0.00001 0.00000 0.00002 0.00002 2.61850 R37 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 R38 2.04317 0.00000 0.00000 0.00000 0.00001 2.04318 R39 2.04206 0.00000 0.00003 -0.00000 0.00003 2.04209 R40 2.65118 -0.00002 -0.00005 -0.00001 -0.00005 2.65113 R41 2.65015 -0.00003 -0.00002 -0.00003 -0.00005 2.65010 R42 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R43 2.61607 0.00001 0.00001 0.00001 0.00002 2.61609 R44 2.05015 0.00000 0.00001 -0.00000 0.00001 2.05015 R45 2.61781 0.00002 0.00001 0.00001 0.00002 2.61783 R46 2.04858 0.00001 0.00003 0.00001 0.00004 2.04862 R47 2.65020 -0.00002 -0.00001 -0.00002 -0.00003 2.65016 R48 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04980 R49 2.64787 -0.00001 0.00002 -0.00001 0.00000 2.64787 R50 2.05006 -0.00001 0.00000 -0.00001 -0.00000 2.05006 R51 2.69906 0.00002 0.00002 0.00002 0.00005 2.69911 A1 1.56375 0.00000 0.00001 -0.00002 -0.00001 1.56375 A2 1.86907 0.00002 0.00004 0.00007 0.00011 1.86918 A3 2.09784 -0.00000 -0.00006 -0.00001 -0.00007 2.09777 A4 1.91097 -0.00000 -0.00000 -0.00001 -0.00001 1.91096 A5 2.27367 0.00000 0.00006 0.00003 0.00008 2.27376 A6 1.95560 0.00000 -0.00001 0.00003 0.00002 1.95561 A7 1.79348 0.00002 0.00001 0.00001 0.00002 1.79350 A8 1.79144 0.00001 0.00001 0.00000 0.00001 1.79145 A9 1.87366 -0.00000 0.00003 -0.00001 0.00002 1.87369 A10 1.90482 0.00000 0.00003 0.00002 0.00005 1.90487 A11 1.93173 0.00000 -0.00005 0.00001 -0.00004 1.93169 A12 1.91956 0.00001 -0.00000 0.00003 0.00003 1.91958 A13 1.90864 -0.00000 -0.00000 -0.00003 -0.00003 1.90861 A14 1.92479 -0.00001 -0.00001 -0.00002 -0.00003 1.92476 A15 1.94180 -0.00000 -0.00002 -0.00004 -0.00006 1.94174 A16 1.96978 -0.00000 -0.00003 -0.00002 -0.00005 1.96973 A17 1.85516 0.00000 0.00005 0.00004 0.00009 1.85525 A18 1.92036 0.00000 -0.00000 -0.00001 -0.00001 1.92035 A19 1.90049 -0.00000 -0.00002 0.00000 -0.00002 1.90047 A20 1.87270 0.00000 0.00003 0.00003 0.00006 1.87276 A21 1.94432 -0.00001 0.00000 0.00000 0.00000 1.94433 A22 1.89333 -0.00000 -0.00002 -0.00003 -0.00005 1.89327 A23 1.87747 0.00000 0.00003 0.00002 0.00005 1.87752 A24 1.89613 0.00001 0.00003 0.00001 0.00004 1.89617 A25 1.94584 -0.00000 -0.00002 -0.00001 -0.00003 1.94582 A26 1.90581 -0.00000 -0.00002 0.00000 -0.00002 1.90580 A27 2.14679 -0.00001 0.00001 0.00001 0.00003 2.14682 A28 2.10649 0.00001 -0.00002 -0.00001 -0.00003 2.10647 A29 2.02990 0.00000 0.00000 -0.00001 -0.00000 2.02989 A30 1.92529 0.00000 -0.00003 -0.00002 -0.00005 1.92525 A31 1.93058 0.00001 0.00002 0.00002 0.00004 1.93062 A32 1.92001 0.00000 0.00001 0.00001 0.00003 1.92003 A33 1.89953 -0.00000 0.00001 0.00000 0.00001 1.89955 A34 1.89649 -0.00001 -0.00000 -0.00002 -0.00002 1.89647 A35 1.89119 -0.00000 -0.00001 0.00000 -0.00000 1.89118 A36 1.98262 -0.00000 -0.00000 -0.00001 -0.00002 1.98260 A37 2.10882 -0.00000 0.00007 0.00001 0.00008 2.10890 A38 2.19146 0.00001 -0.00007 0.00000 -0.00007 2.19140 A39 2.08245 -0.00001 0.00001 -0.00001 -0.00001 2.08244 A40 2.04284 0.00000 -0.00000 -0.00000 -0.00001 2.04283 A41 2.15790 0.00000 -0.00000 0.00002 0.00001 2.15791 A42 2.13398 -0.00000 -0.00000 -0.00001 -0.00001 2.13397 A43 2.05652 0.00001 -0.00001 -0.00001 -0.00002 2.05650 A44 2.09265 -0.00000 0.00001 0.00001 0.00003 2.09268 A45 2.00048 0.00000 0.00006 -0.00003 0.00003 2.00051 A46 2.07756 0.00000 -0.00007 -0.00005 -0.00012 2.07744 A47 2.20514 -0.00000 0.00002 0.00008 0.00009 2.20523 A48 2.04864 -0.00000 -0.00000 -0.00000 -0.00001 2.04864 A49 2.11061 -0.00001 -0.00003 -0.00002 -0.00005 2.11057 A50 2.12393 0.00001 0.00003 0.00002 0.00005 2.12398 A51 2.06651 0.00000 -0.00000 0.00002 0.00001 2.06653 A52 2.12155 -0.00000 -0.00000 -0.00000 -0.00000 2.12155 A53 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09511 A54 1.92685 -0.00001 -0.00001 0.00000 -0.00000 1.92685 A55 2.14390 -0.00000 0.00002 -0.00002 0.00000 2.14391 A56 2.21240 0.00001 -0.00002 0.00002 -0.00000 2.21240 A57 1.92229 0.00000 -0.00005 0.00002 -0.00002 1.92227 A58 2.10620 0.00000 0.00015 -0.00003 0.00013 2.10633 A59 2.25468 -0.00000 -0.00010 0.00000 -0.00010 2.25458 A60 2.06891 0.00001 0.00000 0.00002 0.00002 2.06893 A61 2.08484 -0.00000 -0.00001 -0.00000 -0.00002 2.08483 A62 2.12943 -0.00000 0.00001 -0.00002 -0.00001 2.12942 A63 2.12511 -0.00001 -0.00003 0.00006 0.00003 2.12514 A64 2.08556 0.00001 -0.00004 -0.00004 -0.00008 2.08548 A65 2.07252 -0.00000 0.00007 -0.00002 0.00005 2.07257 A66 2.00200 -0.00002 -0.00001 -0.00001 -0.00002 2.00198 A67 2.12288 0.00002 0.00002 0.00003 0.00005 2.12293 A68 2.15829 0.00000 -0.00000 -0.00002 -0.00002 2.15827 A69 2.10955 0.00000 -0.00003 0.00001 -0.00002 2.10953 A70 2.10212 -0.00001 -0.00012 0.00000 -0.00012 2.10200 A71 2.07152 0.00001 0.00015 -0.00001 0.00014 2.07165 A72 2.11039 0.00000 -0.00005 0.00001 -0.00004 2.11035 A73 2.07362 0.00000 -0.00001 -0.00001 -0.00002 2.07360 A74 2.09918 -0.00001 0.00006 0.00000 0.00006 2.09924 A75 2.09102 0.00000 -0.00002 0.00001 -0.00000 2.09102 A76 2.09885 -0.00000 0.00001 0.00001 0.00002 2.09887 A77 2.09332 -0.00000 0.00000 -0.00002 -0.00002 2.09330 A78 2.09017 0.00000 -0.00000 0.00001 0.00001 2.09018 A79 2.10000 0.00000 0.00002 0.00001 0.00003 2.10003 A80 2.09302 -0.00000 -0.00002 -0.00002 -0.00004 2.09298 A81 2.09273 -0.00001 0.00002 -0.00003 -0.00000 2.09273 A82 2.09458 0.00001 -0.00000 0.00001 0.00001 2.09459 A83 2.09588 -0.00000 -0.00002 0.00002 -0.00001 2.09587 A84 3.14180 -0.00002 -0.00008 -0.00006 -0.00014 3.14166 A85 3.14165 -0.00000 -0.00007 0.00001 -0.00005 3.14160 D1 0.00705 -0.00000 -0.00008 -0.00005 -0.00012 0.00693 D2 3.12432 0.00000 -0.00029 0.00006 -0.00022 3.12410 D3 -0.00384 0.00000 -0.00011 0.00010 -0.00001 -0.00385 D4 3.14143 -0.00000 -0.00140 -0.00002 -0.00142 3.14001 D5 -2.81187 0.00001 0.00047 0.00033 0.00080 -2.81107 D6 -0.73195 0.00001 0.00050 0.00037 0.00087 -0.73108 D7 1.38943 0.00001 0.00048 0.00037 0.00084 1.39027 D8 3.10541 -0.00000 -0.00003 0.00001 -0.00001 3.10539 D9 0.00013 -0.00000 0.00003 -0.00010 -0.00007 0.00006 D10 -0.98392 -0.00000 -0.00029 -0.00017 -0.00046 -0.98438 D11 1.10234 -0.00000 -0.00027 -0.00017 -0.00044 1.10190 D12 -3.12137 -0.00000 -0.00029 -0.00018 -0.00046 -3.12183 D13 2.11279 -0.00000 -0.00036 -0.00003 -0.00039 2.11240 D14 -2.08413 0.00000 -0.00034 -0.00003 -0.00037 -2.08450 D15 -0.02466 -0.00000 -0.00036 -0.00003 -0.00039 -0.02505 D16 -0.00529 0.00000 -0.00002 0.00006 0.00005 -0.00524 D17 -3.13942 -0.00000 -0.00002 -0.00001 -0.00003 -3.13945 D18 -3.10574 -0.00000 0.00005 -0.00007 -0.00002 -3.10575 D19 0.04332 -0.00000 0.00005 -0.00014 -0.00009 0.04322 D20 -0.00814 -0.00000 0.00024 -0.00002 0.00022 -0.00792 D21 -3.12405 -0.00000 0.00046 -0.00014 0.00032 -3.12373 D22 0.00517 0.00000 -0.00033 0.00010 -0.00023 0.00493 D23 -3.13775 -0.00000 0.00052 0.00006 0.00059 -3.13716 D24 0.00511 0.00000 -0.00003 0.00011 0.00008 0.00519 D25 -3.14129 -0.00000 -0.00000 0.00001 0.00001 -3.14128 D26 0.00780 0.00000 -0.00000 0.00001 0.00000 0.00780 D27 3.14156 0.00000 -0.00000 0.00008 0.00008 -3.14154 D28 -0.00817 -0.00000 0.00002 -0.00008 -0.00006 -0.00822 D29 3.13834 0.00000 -0.00001 0.00003 0.00002 3.13836 D30 -0.92387 0.00000 0.00002 0.00012 0.00014 -0.92373 D31 1.24472 0.00000 -0.00003 0.00007 0.00004 1.24477 D32 -2.99034 0.00000 0.00003 0.00011 0.00014 -2.99019 D33 -2.99430 -0.00000 -0.00003 0.00008 0.00005 -2.99425 D34 -0.82571 -0.00000 -0.00008 0.00003 -0.00005 -0.82575 D35 1.22242 -0.00000 -0.00002 0.00008 0.00005 1.22247 D36 1.17276 0.00000 -0.00002 0.00011 0.00009 1.17286 D37 -2.94183 0.00000 -0.00006 0.00006 -0.00001 -2.94184 D38 -0.89370 0.00001 -0.00001 0.00011 0.00009 -0.89361 D39 1.16708 -0.00000 -0.00014 -0.00022 -0.00036 1.16672 D40 -0.91752 -0.00000 -0.00013 -0.00019 -0.00032 -0.91784 D41 -3.01852 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-0.00033 3.11172 D59 1.02335 -0.00000 -0.00018 -0.00019 -0.00037 1.02298 D60 -3.11652 0.00000 -0.00019 -0.00020 -0.00038 -3.11690 D61 1.06413 -0.00000 -0.00019 -0.00020 -0.00039 1.06374 D62 -1.02457 -0.00000 -0.00020 -0.00022 -0.00042 -1.02500 D63 1.91937 -0.00000 0.00105 -0.00025 0.00080 1.92017 D64 -1.24962 -0.00000 0.00082 -0.00013 0.00069 -1.24894 D65 -2.18351 -0.00000 0.00100 -0.00032 0.00067 -2.18283 D66 0.93068 -0.00000 0.00076 -0.00020 0.00056 0.93124 D67 -0.11838 -0.00001 0.00099 -0.00031 0.00068 -0.11771 D68 2.99581 -0.00001 0.00075 -0.00018 0.00057 2.99637 D69 -0.00183 0.00000 0.00005 0.00002 0.00007 -0.00176 D70 3.14072 0.00000 0.00003 0.00003 0.00005 3.14078 D71 3.13589 0.00000 0.00004 -0.00001 0.00003 3.13592 D72 -0.00475 0.00000 0.00002 -0.00000 0.00002 -0.00473 D73 -3.14147 -0.00000 -0.00003 -0.00002 -0.00006 -3.14153 D74 0.00843 -0.00000 -0.00003 -0.00003 -0.00005 0.00837 D75 0.00390 -0.00000 -0.00002 0.00000 -0.00002 0.00388 D76 -3.12939 -0.00000 -0.00002 -0.00000 -0.00002 -3.12940 D77 -3.13854 0.00000 -0.00002 0.00001 -0.00001 -3.13855 D78 0.00305 0.00000 -0.00002 0.00001 -0.00001 0.00304 D79 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13948 0.00000 0.00000 0.00000 0.00001 -3.13947 D81 -0.00056 0.00000 0.00001 -0.00000 0.00001 -0.00055 D82 -3.14085 -0.00000 0.00001 -0.00001 -0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00773 -0.00000 -0.00000 -0.00001 -0.00001 -0.00774 D85 0.00022 -0.00000 0.00027 -0.00013 0.00013 0.00036 D86 3.13774 0.00000 0.00171 -0.00000 0.00170 3.13944 D87 -3.13994 0.00000 -0.00066 -0.00010 -0.00076 -3.14069 D88 -0.00242 0.00000 0.00078 0.00004 0.00081 -0.00161 D89 -3.12506 0.00001 0.01294 0.00003 0.01298 -3.11208 D90 0.01677 0.00001 0.01298 0.00007 0.01305 0.02982 D91 0.01505 0.00000 0.01391 -0.00001 0.01390 0.02895 D92 -3.12631 0.00000 0.01395 0.00003 0.01397 -3.11234 D93 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D94 0.00158 -0.00000 -0.00001 0.00000 -0.00001 0.00156 D95 0.00012 0.00000 -0.00001 -0.00000 -0.00001 0.00011 D96 -3.14001 -0.00000 -0.00002 -0.00000 -0.00002 -3.14003 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00232 0.00000 0.00001 0.00000 0.00001 -0.00231 D99 -0.00212 -0.00000 0.00000 0.00001 0.00001 -0.00211 D100 3.13799 0.00000 0.00001 0.00001 0.00002 3.13801 D101 -3.14143 -0.00000 0.00080 -0.00001 0.00079 -3.14064 D102 0.00123 0.00000 0.00181 -0.00000 0.00181 0.00304 D103 -0.00007 -0.00000 0.00076 -0.00004 0.00072 0.00065 D104 -3.14059 0.00000 0.00177 -0.00003 0.00174 -3.13886 D105 -3.14156 0.00000 -0.00068 0.00001 -0.00067 3.14096 D106 0.00095 0.00000 -0.00049 0.00002 -0.00047 0.00048 D107 0.00026 0.00000 -0.00065 0.00004 -0.00060 -0.00034 D108 -3.14042 0.00000 -0.00046 0.00005 -0.00041 -3.14082 D109 -0.00019 -0.00000 -0.00035 0.00001 -0.00034 -0.00053 D110 -3.14121 0.00000 0.00012 0.00001 0.00013 -3.14109 D111 3.14036 -0.00000 -0.00135 0.00001 -0.00134 3.13902 D112 -0.00067 -0.00000 -0.00088 0.00000 -0.00087 -0.00154 D113 -0.00020 -0.00000 0.00012 -0.00002 0.00011 -0.00009 D114 -3.14152 -0.00000 0.00030 -0.00001 0.00029 -3.14124 D115 3.14047 -0.00000 -0.00007 -0.00002 -0.00009 3.14038 D116 -0.00086 -0.00000 0.00011 -0.00002 0.00009 -0.00077 D117 0.00025 0.00000 -0.00018 0.00002 -0.00017 0.00009 D118 -3.14135 0.00000 0.00004 0.00001 0.00006 -3.14130 D119 3.14128 0.00000 -0.00065 0.00002 -0.00063 3.14065 D120 -0.00032 0.00000 -0.00043 0.00001 -0.00041 -0.00074 D121 -0.00006 -0.00000 0.00030 -0.00001 0.00028 0.00022 D122 3.14154 -0.00000 0.00007 -0.00001 0.00006 -3.14158 D123 3.14127 -0.00000 0.00012 -0.00002 0.00010 3.14137 D124 -0.00032 -0.00000 -0.00011 -0.00001 -0.00012 -0.00043 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.053258 0.000006 NO RMS Displacement 0.008014 0.000004 NO Predicted change in Energy=-1.024204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750781 -1.704054 2.561813 2 9 0 -3.564302 -1.133399 1.729414 3 9 0 -6.999115 -1.092513 -1.442285 4 8 0 -0.864395 0.293910 -1.250883 5 7 0 -2.133863 2.032296 0.739823 6 7 0 1.550431 -1.020381 0.227977 7 7 0 -1.832024 2.738787 -0.369714 8 7 0 -3.512348 3.731254 0.755529 9 7 0 8.656914 0.917795 -1.676958 10 6 0 -1.554611 -0.207938 -0.135459 11 6 0 -0.884537 -1.561060 0.256237 12 6 0 -1.432948 0.799022 1.031057 13 6 0 -3.029845 -0.451162 -0.475979 14 6 0 -0.802526 -2.506833 -0.943103 15 6 0 0.479380 -1.382868 0.866201 16 6 0 -3.962379 -0.897735 0.460787 17 6 0 -3.507736 -0.234280 -1.769845 18 6 0 2.650636 -0.966842 1.053480 19 6 0 -5.297186 -1.120727 0.168081 20 6 0 -4.839004 -0.444273 -2.114821 21 6 0 -3.137203 2.634480 1.394439 22 6 0 2.402289 -1.306770 2.360302 23 6 0 -5.712643 -0.884468 -1.133490 24 6 0 3.947148 -0.566834 0.488735 25 6 0 -2.688568 3.745417 -0.317125 26 6 0 5.111957 -0.526559 1.269615 27 6 0 4.030747 -0.214114 -0.865980 28 6 0 6.323571 -0.145817 0.718684 29 6 0 5.237489 0.168185 -1.428708 30 6 0 6.393305 0.204630 -0.637439 31 6 0 7.641169 0.597768 -1.210449 32 1 0 -1.526095 -2.011816 1.019647 33 1 0 -0.375587 1.029513 1.184834 34 1 0 -1.849186 0.393817 1.953299 35 1 0 -0.147056 -2.090537 -1.709491 36 1 0 -1.793548 -2.667029 -1.375360 37 1 0 -0.403198 -3.474761 -0.629505 38 1 0 -1.066071 1.247724 -1.308020 39 1 0 -2.801452 0.101959 -2.520525 40 1 0 -5.984379 -1.466261 0.931115 41 1 0 -5.197560 -0.272809 -3.123465 42 1 0 -3.549567 2.249960 2.316991 43 1 0 3.085112 -1.346627 3.196914 44 1 0 -2.709885 4.512467 -1.079193 45 1 0 5.079085 -0.796297 2.319929 46 1 0 3.131105 -0.244202 -1.470108 47 1 0 7.218166 -0.118637 1.331504 48 1 0 5.291128 0.439430 -2.477727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431532 0.000000 3 F 8.744579 4.675391 0.000000 4 O 4.597532 4.267186 6.292344 0.000000 5 N 5.059756 3.612073 6.180348 2.931970 0.000000 6 N 2.560007 5.331752 8.711470 3.121822 4.811948 7 N 5.916382 4.732964 6.521356 2.773120 1.349558 8 N 7.139994 4.961451 6.344813 4.780448 2.187905 9 N 9.346026 12.851804 15.786312 9.551235 11.114126 10 C 3.850775 2.893628 5.668588 1.404429 2.473924 11 C 2.830264 3.087764 6.363378 2.390131 3.834955 12 C 3.657496 2.960511 6.377894 2.405336 1.448124 13 C 5.009097 2.369567 4.135237 2.417598 2.906634 14 C 3.916842 4.081185 6.375515 2.818282 5.020795 15 C 1.746974 4.142310 7.832068 3.016514 4.302134 16 C 5.222867 1.350339 3.589064 3.734614 3.465028 17 C 6.249677 3.613367 3.610205 2.745097 3.650113 18 C 2.535350 6.253806 9.968065 4.388055 5.655497 19 C 6.530553 2.332553 2.343211 4.864596 4.502783 20 C 7.396192 4.108272 2.353422 4.133863 4.647599 21 C 5.941553 3.806775 6.070572 4.200197 1.340835 22 C 1.710532 6.002357 10.143568 5.125823 5.861057 23 C 7.490183 3.587974 1.339271 4.990778 4.982417 24 C 3.975888 7.634276 11.127706 5.188265 6.617947 25 C 7.057913 5.362655 6.576653 4.014027 2.087970 26 C 4.698523 8.709600 12.423879 6.537803 7.702618 27 C 4.972711 8.078732 11.079781 4.936461 6.754804 28 C 6.072990 9.988339 13.529966 7.465883 8.733431 29 C 6.289680 9.441365 12.301383 6.105769 7.906596 30 C 6.761388 10.322124 13.479142 7.284126 8.828919 31 C 8.185706 11.713338 14.739358 8.511085 10.070386 32 H 2.767156 2.330166 6.071258 3.302957 4.099088 33 H 3.261467 3.891357 7.434774 2.590900 2.072473 34 H 3.395760 2.307409 6.345150 3.353592 2.058684 35 H 4.381725 4.941635 6.929514 2.531893 5.190790 36 H 4.785630 3.889372 5.438889 3.105797 5.164637 37 H 3.827739 4.586835 7.059875 3.847297 5.932785 38 H 5.195147 4.597489 6.379322 0.976576 2.439137 39 H 6.458343 4.491106 4.495524 2.324010 3.847303 40 H 6.933837 2.569990 2.608142 5.837255 5.206051 41 H 8.351863 5.192166 2.596898 4.754372 5.442862 42 H 5.846979 3.434033 6.099480 4.875040 2.130506 43 H 2.445446 6.812762 11.103079 6.170321 6.685217 44 H 7.992388 6.363498 7.067186 4.607769 3.129196 45 H 4.429080 8.670092 12.654047 7.018846 7.907231 46 H 4.904436 7.473693 10.165715 4.037529 6.147042 47 H 6.771578 10.837420 14.518037 8.495099 9.614418 48 H 7.113806 9.929374 12.428558 6.278279 8.247445 6 7 8 9 10 6 N 0.000000 7 N 5.092110 0.000000 8 N 6.963338 2.252698 0.000000 9 N 7.608377 10.725797 12.724916 0.000000 10 C 3.230083 2.969010 4.488187 10.388394 0.000000 11 C 2.494433 4.447272 5.929863 10.045956 1.559925 12 C 3.585486 2.425718 3.605247 10.447620 1.545810 13 C 4.668885 3.409082 4.386573 11.827794 1.533436 14 C 3.019498 5.376353 7.010150 10.087003 2.550066 15 C 1.298413 4.884477 6.488481 8.867512 2.553606 16 C 5.519087 4.295630 4.660144 12.927206 2.574622 17 C 5.494933 3.688835 4.701382 12.219436 2.546882 18 C 1.376508 5.987605 7.755209 6.861670 4.435495 19 C 6.848613 5.214635 5.203120 14.222399 3.864218 20 C 6.829749 4.713725 5.237743 13.571542 3.842000 21 C 6.057438 2.196954 1.323576 12.307789 3.595069 22 C 2.313978 6.461341 7.933468 7.769716 4.805551 23 C 7.390826 5.363817 5.451108 14.492331 4.329317 24 C 2.453152 6.712891 8.613294 5.392239 5.548674 25 C 6.401490 1.322776 1.352553 11.771345 4.116779 26 C 3.743440 7.846577 9.631817 4.830649 6.820475 27 C 2.828211 6.583160 8.665651 4.831183 5.632932 28 C 4.877348 8.718904 10.572528 3.509253 7.924593 29 C 4.213276 7.596544 9.696701 3.509417 6.924347 30 C 5.069816 8.611021 10.606574 2.590970 7.974432 31 C 6.464098 9.748445 11.750946 1.162664 9.293392 32 H 3.327866 4.959047 6.082583 10.933799 2.142209 33 H 2.971058 2.731199 4.162088 9.475674 2.159758 34 H 4.066213 3.300843 3.916535 11.127958 2.193580 35 H 2.789350 5.287391 7.162037 9.303817 2.828952 36 H 4.057626 5.498696 6.959381 11.052333 2.764340 37 H 3.252065 6.381005 7.969428 10.123109 3.498853 38 H 3.788096 1.921034 4.050978 9.735574 1.931974 39 H 5.268092 3.538169 4.940616 11.518304 2.709094 40 H 7.580670 6.051168 5.758118 15.061647 4.726922 41 H 7.571421 5.289583 5.824007 13.980571 4.712056 42 H 6.408517 3.226033 2.152622 12.912183 4.004450 43 H 3.358016 7.320497 8.675928 7.741267 5.824805 44 H 7.104322 2.102366 2.149522 11.936629 4.950506 45 H 4.108270 8.215500 9.836605 5.631524 7.097959 46 H 2.446319 5.894213 8.055630 5.650450 4.872221 47 H 5.844154 9.641834 11.414786 3.492139 8.895031 48 H 4.841972 7.776250 9.939379 3.492646 7.264259 11 12 13 14 15 11 C 0.000000 12 C 2.543833 0.000000 13 C 2.523957 2.526696 0.000000 14 C 1.529584 3.901719 3.066747 0.000000 15 C 1.504685 2.905997 3.870941 2.485993 0.000000 16 C 3.155148 3.098744 1.395199 3.813761 4.486529 17 C 3.570227 3.635589 1.396247 3.628520 4.915799 18 C 3.672348 4.449094 5.905340 4.275774 2.218672 19 C 4.435441 4.400284 2.450299 4.833010 5.824500 20 C 4.744148 4.800370 2.441088 4.681904 6.168684 21 C 4.896178 2.530897 3.609872 6.111294 5.431187 22 C 3.910880 4.572778 6.187458 4.756414 2.436331 23 C 5.069490 5.082833 2.795976 5.174704 6.525972 24 C 4.938392 5.577195 7.044323 5.326646 3.582431 25 C 5.634001 3.474970 4.213428 6.560459 6.142919 26 C 6.168879 6.682055 8.327168 6.618060 4.728295 27 C 5.218586 5.871725 7.075326 5.350050 4.120515 28 C 7.360271 7.820095 9.434344 7.688770 5.975502 29 C 6.580921 7.137445 8.345064 6.623694 5.505631 30 C 7.542102 8.024177 9.447322 7.695807 6.305204 31 C 8.916241 9.349034 10.747568 9.000333 7.715349 32 H 1.094337 2.812404 2.633212 2.149647 2.107380 33 H 2.798641 1.093062 3.463493 4.149233 2.579162 34 H 2.762628 1.089943 2.830076 4.230651 3.124198 35 H 2.165251 4.184934 3.538302 1.091006 2.743612 36 H 2.170617 4.234901 2.692097 1.092992 3.440911 37 H 2.162979 4.699263 4.008117 1.093020 2.718842 38 H 3.220112 2.409816 2.726704 3.781444 3.746421 39 H 3.761729 3.869423 2.130323 3.645512 4.943529 40 H 5.145176 5.084980 3.426311 5.607769 6.464622 41 H 5.628867 5.707993 3.426366 5.390841 7.026900 42 H 5.086548 2.870353 3.920057 6.387607 5.615572 43 H 4.944863 5.450469 7.189207 5.796511 3.496194 44 H 6.480972 4.457959 5.010374 7.275102 6.979323 45 H 6.356766 6.827357 8.584344 6.940221 4.859494 46 H 4.565058 5.307986 6.244071 4.568445 3.713023 47 H 8.300034 8.704834 10.411498 8.672302 6.872119 48 H 7.043817 7.593028 8.604577 6.940328 6.136411 16 17 18 19 20 16 C 0.000000 17 C 2.371201 0.000000 18 C 6.639882 6.814202 0.000000 19 C 1.384597 2.782710 7.998468 0.000000 20 C 2.758234 1.391179 8.148983 2.424699 0.000000 21 C 3.745553 4.287164 6.825310 4.502339 4.968879 22 C 6.654658 7.289495 1.372957 8.007644 8.556106 23 C 2.367556 2.385226 8.644886 1.386547 1.385650 24 C 7.916496 7.796606 1.469655 9.266462 9.164605 25 C 4.877151 4.315023 7.251968 5.542532 5.040792 26 C 9.117870 9.144553 2.509714 10.484115 10.511080 27 C 8.131280 7.592503 2.481054 9.428762 8.960193 28 C 10.316621 10.141755 3.778442 11.674570 11.520456 29 C 9.452193 8.761125 3.760499 10.732679 10.118378 30 C 10.471939 9.975249 4.270729 11.792922 11.347621 31 C 11.818286 11.193896 5.699016 13.124579 12.556211 32 H 2.736601 3.855879 4.305601 3.967409 4.822598 33 H 4.135651 4.487500 3.627770 5.466210 5.742984 34 H 2.891588 4.123965 4.786384 4.167679 5.117715 35 H 4.548580 3.839727 4.089472 5.566835 4.988873 36 H 3.347487 3.002054 5.342347 4.129012 3.842168 37 H 4.527425 4.630253 4.295114 5.488965 5.573723 38 H 4.015007 2.893328 4.928985 5.068606 4.212933 39 H 3.351920 1.084166 6.606142 3.866814 2.148158 40 H 2.152420 3.866099 8.650311 1.083443 3.410875 41 H 3.842274 2.165474 8.917552 3.400466 1.084124 42 H 3.677484 4.782826 7.098366 4.362741 5.344390 43 H 7.573310 8.328964 2.219756 8.915591 9.582295 44 H 5.762861 4.862631 7.956526 6.323187 5.493173 45 H 9.231185 9.527623 2.744147 10.602014 10.870116 46 H 7.380581 6.645611 2.668624 8.630645 7.998645 47 H 11.241429 11.165872 4.653931 12.609193 12.544263 48 H 9.800525 8.852965 4.628090 11.024826 10.175078 21 22 23 24 25 21 C 0.000000 22 C 6.866754 0.000000 23 C 5.040468 8.845171 0.000000 24 C 7.826668 2.537096 9.800208 0.000000 25 C 2.089235 7.655719 5.589930 7.954725 0.000000 26 C 8.834953 3.023347 11.093916 1.402917 9.034142 27 C 8.037629 3.775535 9.770086 1.402374 7.818460 28 C 9.883973 4.406719 12.200270 2.424359 9.870828 29 C 9.175414 4.956858 11.004573 2.425246 8.766675 30 C 10.043071 5.215265 12.164957 2.801269 9.752958 31 C 11.274171 6.619923 13.436042 4.229575 10.835552 32 H 4.931957 4.210302 4.840878 5.685616 6.023623 33 H 3.200996 3.815303 6.125530 4.660356 3.870645 34 H 2.644216 4.597031 5.107698 6.055187 4.134320 35 H 6.395401 4.865868 5.723822 4.890437 6.515852 36 H 6.130513 5.780184 4.312231 6.390716 6.560517 37 H 6.992422 4.637876 5.929066 5.350889 7.579675 38 H 3.676406 5.657875 5.115402 5.626128 3.138923 39 H 4.674755 7.272270 3.372230 7.419335 4.259401 40 H 5.013697 8.509066 2.162156 9.981978 6.291427 41 H 5.754030 9.428600 2.144630 9.836673 5.506063 42 H 1.081204 6.933744 5.139004 8.214475 3.149012 43 H 7.603639 1.080627 9.816643 2.947104 8.462433 44 H 3.135011 8.475139 6.176278 8.519025 1.081466 45 H 8.951768 2.725335 11.331164 2.164996 9.376441 46 H 7.468876 4.041319 8.873282 2.146411 7.149477 47 H 10.715282 5.065841 13.185921 3.407447 10.760681 48 H 9.531457 5.899248 11.164348 3.408628 8.903556 26 27 28 29 30 26 C 0.000000 27 C 2.414002 0.000000 28 C 1.384377 2.787986 0.000000 29 C 2.789153 1.385295 2.426821 0.000000 30 C 2.411088 2.410241 1.402407 1.401194 0.000000 31 C 3.716415 3.716579 2.451639 2.451500 1.428307 32 H 6.806776 6.137248 8.074019 7.516177 8.389009 33 H 5.704532 5.016794 6.817435 6.251329 7.058259 34 H 7.054930 6.549162 8.283082 7.855561 8.642128 35 H 6.243262 4.656877 7.179623 5.845852 7.013802 36 H 7.698279 6.340242 8.753807 7.581343 8.707210 37 H 6.535709 5.508866 7.625543 6.762184 7.728547 38 H 6.925339 5.320707 7.788215 6.396471 7.561747 39 H 8.796717 7.036786 9.686068 8.113015 9.386166 40 H 11.141198 10.251837 12.380401 11.583199 12.588062 41 H 11.209357 9.500596 12.145563 10.580970 11.864082 42 H 9.155767 8.582781 10.284609 9.776319 10.572263 43 H 2.914634 4.322490 4.251022 5.322007 5.296490 44 H 9.596349 8.235420 10.321594 9.063978 10.080708 45 H 1.084895 3.404110 2.129754 3.873963 3.387485 46 H 3.392578 1.084080 3.871993 2.146772 3.396577 47 H 2.146240 3.872686 1.084706 3.409416 2.159082 48 H 3.873991 2.147885 3.409617 1.084846 2.157912 31 32 33 34 35 31 C 0.000000 32 H 9.788870 0.000000 33 H 8.378076 3.255862 0.000000 34 H 10.005885 2.600608 1.779365 0.000000 35 H 8.254239 3.058781 4.261931 4.741866 0.000000 36 H 9.984987 2.497378 4.714831 4.522372 1.776210 37 H 9.035199 2.474027 4.856035 4.871104 1.774276 38 H 8.732009 4.031657 2.595902 3.461015 3.485650 39 H 10.536149 4.315947 4.524916 4.583349 3.537038 40 H 13.946399 4.492412 6.144250 4.648071 6.437147 41 H 13.009631 5.802516 6.596129 6.117968 5.550771 42 H 11.849267 4.892880 3.584051 2.543390 6.828584 43 H 6.630473 5.142586 4.655206 5.378013 5.922256 44 H 11.067358 6.955053 4.765054 5.186529 7.110910 45 H 4.579438 6.840806 5.863060 7.039300 6.724867 46 H 4.595325 5.568918 4.579078 6.077012 3.769960 47 H 2.674639 8.952289 7.681461 9.103082 8.208686 48 H 2.674650 8.044549 6.773051 8.403580 6.046881 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.982343 4.816809 0.000000 39 H 3.161419 4.703244 2.407175 0.000000 40 H 4.932011 6.133448 6.047247 4.950167 0.000000 41 H 4.513919 6.281580 4.762045 2.499065 4.299190 42 H 6.394829 7.166164 4.506988 5.345573 4.653950 43 H 6.815458 5.598102 6.652624 8.333015 9.349001 44 H 7.243794 8.325794 3.662381 4.640948 7.106957 45 H 8.024206 6.777077 7.423138 9.291917 11.170402 46 H 5.489196 4.861525 4.457398 6.034769 9.505332 47 H 9.748456 8.555368 8.801284 10.736830 13.277183 48 H 7.813957 7.152774 6.514256 8.099727 11.932683 41 42 43 44 45 41 H 0.000000 42 H 6.219229 0.000000 43 H 10.473917 7.597939 0.000000 44 H 5.767707 4.166302 9.284184 0.000000 45 H 11.641049 9.150592 2.246753 10.020233 0.000000 46 H 8.491235 8.074301 4.795680 7.542935 4.296954 47 H 13.191693 11.069124 4.697856 11.217165 2.451911 48 H 10.532657 10.218867 6.344924 9.086350 4.958778 46 47 48 46 H 0.000000 47 H 4.956699 0.000000 48 H 2.479587 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): 0.2759422 0.0623607 0.0596402 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4692966520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000022 0.000352 -0.000076 Rot= 1.000000 0.000222 0.000023 -0.000048 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3250 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1627 991. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094291 A.U. after 8 cycles NFock= 8 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 0.000014013 -0.000002316 0.000005394 2 9 0.000001355 -0.000000070 -0.000002608 3 9 -0.000012014 0.000000332 -0.000005394 4 8 -0.000010960 0.000005914 -0.000000054 5 7 -0.000007022 0.000009934 0.000008056 6 7 -0.000005114 -0.000006477 -0.000001466 7 7 -0.000016256 0.000006003 0.000009113 8 7 -0.000004024 0.000002338 0.000001778 9 7 0.000003490 0.000002977 0.000004193 10 6 -0.000006613 -0.000002024 0.000000476 11 6 0.000003628 0.000000928 -0.000002169 12 6 -0.000001316 -0.000014072 -0.000002885 13 6 0.000006045 -0.000002682 0.000020280 14 6 -0.000002790 0.000011996 0.000005228 15 6 -0.000007468 0.000003600 -0.000011255 16 6 0.000017355 0.000003938 -0.000006868 17 6 -0.000000691 0.000004829 -0.000002014 18 6 0.000018503 0.000001679 0.000003962 19 6 -0.000020550 -0.000001476 -0.000015213 20 6 0.000003697 0.000004950 -0.000006771 21 6 0.000004830 -0.000019921 0.000012019 22 6 -0.000011012 -0.000004327 -0.000006789 23 6 0.000014882 -0.000002691 0.000023032 24 6 -0.000011127 -0.000003030 -0.000008318 25 6 0.000019374 0.000005892 -0.000015350 26 6 0.000000471 -0.000002260 -0.000001497 27 6 -0.000000049 -0.000002613 0.000018924 28 6 0.000005311 0.000001982 -0.000008234 29 6 0.000004161 0.000005993 -0.000011770 30 6 -0.000003233 -0.000001972 0.000015151 31 6 -0.000003478 0.000002237 -0.000013316 32 1 -0.000000306 -0.000006854 -0.000004684 33 1 -0.000000763 0.000001899 0.000002885 34 1 0.000001862 -0.000002813 0.000004209 35 1 -0.000000765 -0.000001565 -0.000004441 36 1 -0.000000682 -0.000001754 -0.000004553 37 1 0.000003091 -0.000001008 -0.000005682 38 1 0.000008902 0.000000222 0.000001634 39 1 -0.000005557 0.000002494 -0.000002712 40 1 0.000003715 -0.000000958 0.000001005 41 1 0.000001809 0.000003843 0.000001323 42 1 0.000001924 -0.000007065 0.000004347 43 1 -0.000005911 -0.000004573 -0.000000210 44 1 -0.000002373 0.000003270 0.000005770 45 1 0.000004353 0.000001475 -0.000001403 46 1 0.000000413 0.000002773 -0.000005540 47 1 -0.000002595 -0.000001625 -0.000000046 48 1 -0.000000516 0.000002649 0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023032 RMS 0.000007444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016739 RMS 0.000004089 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= -5.28D-08 DEPred=-1.02D-07 R= 5.16D-01 Trust test= 5.16D-01 RLast= 2.75D-02 DXMaxT set to 6.31D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00007 0.00050 0.00216 0.00371 0.00539 Eigenvalues --- 0.00564 0.01001 0.01292 0.01352 0.01513 Eigenvalues --- 0.01759 0.01803 0.01952 0.02003 0.02060 Eigenvalues --- 0.02073 0.02135 0.02143 0.02158 0.02177 Eigenvalues --- 0.02182 0.02182 0.02203 0.02211 0.02217 Eigenvalues --- 0.02238 0.02248 0.02269 0.02277 0.02286 Eigenvalues --- 0.02427 0.02494 0.02523 0.02900 0.03901 Eigenvalues --- 0.04625 0.04922 0.04940 0.05472 0.05619 Eigenvalues --- 0.05690 0.05761 0.05817 0.06113 0.06679 Eigenvalues --- 0.06794 0.08137 0.09058 0.09457 0.12616 Eigenvalues --- 0.15006 0.15863 0.15912 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16037 Eigenvalues --- 0.16085 0.16212 0.16368 0.16532 0.16980 Eigenvalues --- 0.17860 0.18814 0.19884 0.22042 0.22133 Eigenvalues --- 0.22714 0.22931 0.23507 0.23792 0.24048 Eigenvalues --- 0.24176 0.24601 0.24890 0.24974 0.25035 Eigenvalues --- 0.25080 0.25496 0.26015 0.26225 0.26679 Eigenvalues --- 0.27551 0.28450 0.29334 0.29733 0.31030 Eigenvalues --- 0.31971 0.33548 0.33929 0.34438 0.34468 Eigenvalues --- 0.34511 0.34639 0.34800 0.35101 0.35241 Eigenvalues --- 0.35405 0.35420 0.35453 0.35490 0.35513 Eigenvalues --- 0.35588 0.35676 0.35874 0.36118 0.36302 Eigenvalues --- 0.36956 0.41208 0.41786 0.42448 0.42743 Eigenvalues --- 0.43005 0.43829 0.44826 0.45706 0.46510 Eigenvalues --- 0.46858 0.47221 0.47469 0.47652 0.47771 Eigenvalues --- 0.48174 0.48712 0.49530 0.50787 0.52614 Eigenvalues --- 0.53297 0.54821 0.56210 0.57338 0.61576 Eigenvalues --- 0.64479 0.66000 1.27007 Eigenvalue 1 is 6.60D-05 Eigenvector: D14 D15 D13 D11 D12 1 -0.43280 -0.42453 -0.40231 -0.23235 -0.22407 D92 D91 D10 D19 D90 1 -0.20824 -0.20356 -0.20185 0.19045 -0.18754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.49493373D-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: 2.57258 -0.28898 0.04339 -2.00000 0.67301 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01788205 RMS(Int)= 0.00014192 Iteration 2 RMS(Cart)= 0.00023567 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30130 0.00001 0.00010 0.00042 0.00052 3.30182 R2 3.23244 -0.00001 -0.00007 0.00002 -0.00005 3.23238 R3 2.55177 -0.00000 0.00004 0.00022 0.00027 2.55204 R4 2.53086 0.00001 -0.00006 -0.00024 -0.00030 2.53056 R5 2.65399 0.00000 -0.00008 -0.00027 -0.00036 2.65363 R6 1.84546 -0.00000 -0.00002 -0.00019 -0.00021 1.84525 R7 2.55029 0.00001 -0.00004 0.00003 -0.00001 2.55029 R8 2.73656 0.00001 -0.00002 -0.00041 -0.00043 2.73613 R9 2.53381 -0.00001 0.00003 0.00018 0.00021 2.53402 R10 2.45365 -0.00000 -0.00003 -0.00011 -0.00014 2.45350 R11 2.60122 0.00001 0.00007 0.00009 0.00016 2.60138 R12 2.49968 -0.00001 -0.00001 0.00003 0.00002 2.49971 R13 2.50120 0.00002 -0.00003 -0.00015 -0.00018 2.50102 R14 2.55595 0.00001 0.00002 0.00011 0.00013 2.55608 R15 2.19712 0.00000 0.00001 0.00000 0.00001 2.19712 R16 2.94783 0.00000 0.00007 0.00025 0.00031 2.94814 R17 2.92116 -0.00001 0.00000 0.00014 0.00015 2.92130 R18 2.89777 -0.00001 -0.00006 -0.00006 -0.00012 2.89765 R19 2.89050 -0.00000 -0.00006 -0.00001 -0.00007 2.89043 R20 2.84344 -0.00000 -0.00001 -0.00006 -0.00007 2.84338 R21 2.06800 0.00000 0.00002 0.00003 0.00004 2.06804 R22 2.06559 0.00000 0.00000 -0.00003 -0.00003 2.06556 R23 2.05969 0.00000 -0.00001 -0.00007 -0.00007 2.05962 R24 2.63654 -0.00001 -0.00005 -0.00015 -0.00020 2.63634 R25 2.63853 0.00001 0.00002 0.00015 0.00018 2.63870 R26 2.06170 -0.00000 -0.00000 0.00003 0.00002 2.06173 R27 2.06546 0.00000 -0.00000 -0.00002 -0.00002 2.06543 R28 2.06551 0.00000 0.00000 -0.00001 -0.00001 2.06550 R29 2.61651 0.00001 -0.00000 -0.00002 -0.00002 2.61649 R30 2.62895 -0.00000 -0.00002 -0.00012 -0.00015 2.62880 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R32 2.59451 0.00000 0.00002 -0.00006 -0.00004 2.59447 R33 2.77725 -0.00000 0.00006 0.00002 0.00008 2.77732 R34 2.62019 -0.00001 0.00000 0.00002 0.00002 2.62021 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61850 0.00001 0.00003 0.00012 0.00015 2.61865 R37 2.04870 -0.00000 -0.00000 0.00002 0.00002 2.04872 R38 2.04318 0.00000 -0.00000 -0.00001 -0.00001 2.04317 R39 2.04209 -0.00000 -0.00005 -0.00002 -0.00007 2.04202 R40 2.65113 0.00001 0.00006 0.00000 0.00006 2.65119 R41 2.65010 -0.00001 -0.00002 -0.00001 -0.00003 2.65007 R42 2.04367 0.00000 -0.00000 -0.00000 -0.00001 2.04367 R43 2.61609 0.00000 -0.00000 0.00001 0.00001 2.61611 R44 2.05015 -0.00000 -0.00002 -0.00001 -0.00003 2.05012 R45 2.61783 0.00000 0.00001 -0.00002 -0.00002 2.61781 R46 2.04862 0.00000 -0.00003 -0.00002 -0.00005 2.04856 R47 2.65016 -0.00001 -0.00002 -0.00002 -0.00004 2.65012 R48 2.04980 -0.00000 -0.00001 -0.00000 -0.00001 2.04978 R49 2.64787 -0.00000 -0.00003 0.00001 -0.00002 2.64785 R50 2.05006 -0.00000 -0.00001 -0.00001 -0.00002 2.05004 R51 2.69911 0.00000 -0.00000 0.00002 0.00001 2.69912 A1 1.56375 0.00000 -0.00004 -0.00010 -0.00014 1.56360 A2 1.86918 0.00001 0.00003 0.00069 0.00072 1.86990 A3 2.09777 0.00000 0.00008 -0.00042 -0.00035 2.09742 A4 1.91096 0.00000 -0.00001 0.00005 0.00004 1.91099 A5 2.27376 -0.00000 -0.00006 0.00020 0.00013 2.27389 A6 1.95561 0.00000 0.00004 0.00004 0.00008 1.95570 A7 1.79350 0.00001 0.00000 -0.00008 -0.00008 1.79342 A8 1.79145 0.00001 -0.00003 0.00002 -0.00000 1.79145 A9 1.87369 -0.00000 -0.00005 0.00029 0.00024 1.87392 A10 1.90487 0.00000 -0.00002 -0.00010 -0.00012 1.90475 A11 1.93169 0.00000 0.00009 -0.00020 -0.00011 1.93158 A12 1.91958 0.00000 0.00002 -0.00019 -0.00016 1.91942 A13 1.90861 0.00000 -0.00004 -0.00003 -0.00007 1.90854 A14 1.92476 -0.00001 0.00000 0.00022 0.00022 1.92498 A15 1.94174 0.00000 0.00000 0.00012 0.00012 1.94186 A16 1.96973 -0.00000 0.00000 -0.00011 -0.00011 1.96962 A17 1.85525 0.00000 -0.00005 -0.00025 -0.00030 1.85495 A18 1.92035 0.00000 -0.00003 -0.00018 -0.00020 1.92015 A19 1.90047 -0.00000 0.00005 0.00026 0.00032 1.90079 A20 1.87276 0.00000 0.00002 0.00017 0.00019 1.87295 A21 1.94433 -0.00000 -0.00001 -0.00023 -0.00024 1.94409 A22 1.89327 -0.00000 -0.00000 -0.00028 -0.00029 1.89299 A23 1.87752 0.00000 -0.00002 0.00041 0.00039 1.87791 A24 1.89617 0.00000 -0.00005 -0.00039 -0.00043 1.89574 A25 1.94582 0.00000 0.00004 0.00039 0.00044 1.94625 A26 1.90580 -0.00000 0.00003 0.00010 0.00013 1.90593 A27 2.14682 -0.00000 0.00001 0.00032 0.00034 2.14715 A28 2.10647 0.00000 0.00001 -0.00022 -0.00021 2.10626 A29 2.02989 -0.00000 -0.00002 -0.00010 -0.00012 2.02977 A30 1.92525 0.00000 0.00002 -0.00017 -0.00015 1.92510 A31 1.93062 0.00000 0.00001 0.00013 0.00013 1.93075 A32 1.92003 0.00000 -0.00001 0.00003 0.00002 1.92005 A33 1.89955 -0.00000 -0.00000 0.00005 0.00004 1.89959 A34 1.89647 -0.00000 -0.00003 -0.00005 -0.00008 1.89639 A35 1.89118 -0.00000 0.00001 0.00002 0.00003 1.89121 A36 1.98260 -0.00000 -0.00001 -0.00003 -0.00004 1.98257 A37 2.10890 -0.00000 -0.00006 0.00006 -0.00001 2.10889 A38 2.19140 0.00001 0.00008 -0.00003 0.00006 2.19145 A39 2.08244 -0.00000 -0.00003 -0.00004 -0.00007 2.08237 A40 2.04283 0.00000 -0.00000 -0.00010 -0.00010 2.04273 A41 2.15791 0.00000 0.00004 0.00014 0.00017 2.15809 A42 2.13397 -0.00000 -0.00000 -0.00001 -0.00001 2.13396 A43 2.05650 0.00001 0.00002 -0.00021 -0.00019 2.05631 A44 2.09268 -0.00001 -0.00002 0.00022 0.00020 2.09288 A45 2.00051 -0.00001 -0.00010 -0.00002 -0.00012 2.00039 A46 2.07744 -0.00001 0.00007 0.00024 0.00031 2.07775 A47 2.20523 0.00001 0.00003 -0.00022 -0.00019 2.20504 A48 2.04864 -0.00000 0.00000 0.00001 0.00001 2.04865 A49 2.11057 -0.00000 0.00003 0.00005 0.00008 2.11064 A50 2.12398 0.00000 -0.00003 -0.00006 -0.00009 2.12389 A51 2.06653 0.00000 0.00003 0.00010 0.00013 2.06666 A52 2.12155 -0.00000 0.00000 0.00006 0.00006 2.12161 A53 2.09511 0.00000 -0.00003 -0.00016 -0.00019 2.09492 A54 1.92685 -0.00001 0.00002 -0.00004 -0.00002 1.92683 A55 2.14391 -0.00000 -0.00008 -0.00013 -0.00021 2.14370 A56 2.21240 0.00001 0.00007 0.00016 0.00022 2.21262 A57 1.92227 0.00001 0.00011 0.00011 0.00022 1.92248 A58 2.10633 -0.00001 -0.00024 0.00005 -0.00020 2.10613 A59 2.25458 0.00000 0.00013 -0.00016 -0.00003 2.25456 A60 2.06893 0.00000 0.00003 0.00011 0.00014 2.06907 A61 2.08483 -0.00000 0.00002 0.00003 0.00005 2.08488 A62 2.12942 0.00000 -0.00004 -0.00014 -0.00018 2.12924 A63 2.12514 0.00001 0.00009 -0.00024 -0.00016 2.12498 A64 2.08548 -0.00000 0.00004 0.00018 0.00022 2.08570 A65 2.07257 -0.00001 -0.00012 0.00006 -0.00007 2.07250 A66 2.00198 -0.00001 0.00001 0.00005 0.00006 2.00204 A67 2.12293 0.00001 0.00001 0.00004 0.00005 2.12297 A68 2.15827 0.00000 -0.00002 -0.00009 -0.00011 2.15816 A69 2.10953 0.00000 0.00005 0.00000 0.00006 2.10958 A70 2.10200 0.00000 0.00014 -0.00027 -0.00013 2.10188 A71 2.07165 -0.00001 -0.00019 0.00026 0.00007 2.07172 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-0.00000 0.00004 -0.00020 -0.00016 -3.13871 D78 0.00304 -0.00000 0.00005 -0.00008 -0.00003 0.00302 D79 0.00212 -0.00000 -0.00000 -0.00012 -0.00013 0.00199 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00055 0.00000 -0.00003 0.00000 -0.00003 -0.00058 D82 -3.14085 0.00000 -0.00003 -0.00002 -0.00004 -3.14090 D83 3.13256 0.00000 -0.00001 0.00016 0.00015 3.13271 D84 -0.00774 -0.00000 -0.00001 0.00014 0.00013 -0.00760 D85 0.00036 0.00000 -0.00053 0.00017 -0.00036 -0.00000 D86 3.13944 0.00000 -0.00244 -0.00098 -0.00342 3.13602 D87 -3.14069 0.00000 0.00088 0.00081 0.00169 -3.13900 D88 -0.00161 -0.00000 -0.00103 -0.00034 -0.00137 -0.00298 D89 -3.11208 -0.00000 -0.01844 -0.00809 -0.02654 -3.13862 D90 0.02982 -0.00000 -0.01848 -0.00830 -0.02678 0.00303 D91 0.02895 -0.00000 -0.01991 -0.00876 -0.02867 0.00028 D92 -3.11234 -0.00000 -0.01995 -0.00896 -0.02891 -3.14125 D93 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D94 0.00156 -0.00000 0.00002 -0.00009 -0.00008 0.00148 D95 0.00011 -0.00000 -0.00000 -0.00015 -0.00015 -0.00004 D96 -3.14003 -0.00000 0.00001 -0.00022 -0.00021 -3.14024 D97 3.14075 -0.00000 0.00001 0.00008 0.00009 3.14084 D98 -0.00231 0.00000 -0.00000 0.00015 0.00015 -0.00216 D99 -0.00211 -0.00000 0.00001 0.00010 0.00011 -0.00201 D100 3.13801 0.00000 -0.00001 0.00017 0.00017 3.13818 D101 -3.14064 -0.00000 -0.00118 -0.00077 -0.00195 3.14060 D102 0.00304 -0.00000 -0.00262 -0.00155 -0.00416 -0.00113 D103 0.00065 -0.00000 -0.00114 -0.00057 -0.00171 -0.00105 D104 -3.13886 -0.00000 -0.00257 -0.00135 -0.00392 3.14041 D105 3.14096 0.00000 0.00102 0.00080 0.00181 -3.14041 D106 0.00048 -0.00000 0.00076 0.00047 0.00123 0.00171 D107 -0.00034 0.00000 0.00098 0.00060 0.00158 0.00124 D108 -3.14082 0.00000 0.00072 0.00028 0.00099 -3.13983 D109 -0.00053 0.00000 0.00052 0.00011 0.00062 0.00009 D110 -3.14109 -0.00000 -0.00016 -0.00013 -0.00028 -3.14137 D111 3.13902 0.00000 0.00193 0.00087 0.00280 -3.14137 D112 -0.00154 0.00000 0.00126 0.00064 0.00190 0.00035 D113 -0.00009 -0.00000 -0.00020 -0.00017 -0.00037 -0.00046 D114 -3.14124 -0.00000 -0.00045 -0.00037 -0.00083 3.14112 D115 3.14038 0.00000 0.00007 0.00016 0.00022 3.14060 D116 -0.00077 0.00000 -0.00019 -0.00004 -0.00023 -0.00100 D117 0.00009 0.00000 0.00029 0.00033 0.00061 0.00070 D118 -3.14130 0.00000 -0.00003 0.00027 0.00024 -3.14106 D119 3.14065 0.00000 0.00095 0.00056 0.00152 -3.14102 D120 -0.00074 0.00000 0.00064 0.00051 0.00114 0.00040 D121 0.00022 -0.00000 -0.00044 -0.00030 -0.00074 -0.00052 D122 -3.14158 -0.00000 -0.00012 -0.00024 -0.00036 3.14124 D123 3.14137 -0.00000 -0.00019 -0.00010 -0.00029 3.14108 D124 -0.00043 -0.00000 0.00013 -0.00004 0.00009 -0.00034 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.118778 0.000006 NO RMS Displacement 0.017898 0.000004 NO Predicted change in Energy=-1.035036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750922 -1.703350 2.558425 2 9 0 -3.563812 -1.141593 1.726736 3 9 0 -6.998816 -1.091071 -1.444628 4 8 0 -0.866174 0.301499 -1.248056 5 7 0 -2.135570 2.031402 0.748723 6 7 0 1.551119 -1.019211 0.224743 7 7 0 -1.829164 2.744832 -0.355101 8 7 0 -3.522287 3.723665 0.763097 9 7 0 8.663255 0.902264 -1.678784 10 6 0 -1.555410 -0.205146 -0.134433 11 6 0 -0.883949 -1.559186 0.252348 12 6 0 -1.434179 0.797686 1.035781 13 6 0 -3.030404 -0.448608 -0.475533 14 6 0 -0.801013 -2.500619 -0.950293 15 6 0 0.479928 -1.381767 0.862539 16 6 0 -3.962284 -0.900730 0.459061 17 6 0 -3.508791 -0.226241 -1.768385 18 6 0 2.651022 -0.964938 1.050742 19 6 0 -5.296790 -1.124322 0.165496 20 6 0 -4.839731 -0.436471 -2.114172 21 6 0 -3.146812 2.625333 1.398936 22 6 0 2.402265 -1.305279 2.357357 23 6 0 -5.712794 -0.882624 -1.134912 24 6 0 3.948168 -0.566193 0.486455 25 6 0 -2.690861 3.747124 -0.303563 26 6 0 5.106086 -0.495230 1.275416 27 6 0 4.039676 -0.246424 -0.875890 28 6 0 6.318982 -0.118494 0.724535 29 6 0 5.247738 0.131668 -1.438606 30 6 0 6.396860 0.197549 -0.639552 31 6 0 7.646132 0.586135 -1.212611 32 1 0 -1.525104 -2.012956 1.014345 33 1 0 -0.376874 1.028366 1.189546 34 1 0 -1.849584 0.389154 1.956885 35 1 0 -0.146411 -2.080557 -1.715384 36 1 0 -1.791900 -2.660878 -1.382802 37 1 0 -0.399983 -3.468997 -0.640284 38 1 0 -1.065502 1.255992 -1.299990 39 1 0 -2.802958 0.114723 -2.517356 40 1 0 -5.983455 -1.474299 0.926977 41 1 0 -5.198733 -0.260703 -3.121927 42 1 0 -3.563755 2.234075 2.316577 43 1 0 3.085262 -1.347501 3.193665 44 1 0 -2.710143 4.518188 -1.061618 45 1 0 5.066235 -0.735617 2.332577 46 1 0 3.145320 -0.299274 -1.486225 47 1 0 7.208157 -0.067134 1.343648 48 1 0 5.307716 0.376575 -2.493730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429922 0.000000 3 F 8.744013 4.675399 0.000000 4 O 4.596054 4.267219 6.291836 0.000000 5 N 5.055217 3.614455 6.181569 2.931050 0.000000 6 N 2.560163 5.332306 8.711679 3.123574 4.813779 7 N 5.910313 4.737863 6.528899 2.773913 1.349553 8 N 7.136947 4.959946 6.335771 4.776075 2.187909 9 N 9.346025 12.855975 15.790145 9.558057 11.125752 10 C 3.849060 2.893884 5.668523 1.404241 2.473600 11 C 2.830473 3.087049 6.363211 2.390330 3.834745 12 C 3.653531 2.962020 6.378481 2.405149 1.447897 13 C 5.007764 2.369545 4.135239 2.417301 2.906885 14 C 3.918577 4.080012 6.375261 2.818648 5.020648 15 C 1.747250 4.142023 7.831931 3.016619 4.301570 16 C 5.221670 1.350480 3.588981 3.734368 3.466726 17 C 6.248863 3.613414 3.610128 2.744573 3.649455 18 C 2.535497 6.253986 9.968057 4.388508 5.655151 19 C 6.529640 2.332591 2.343181 4.864305 4.504671 20 C 7.395508 4.108253 2.353389 4.133269 4.647478 21 C 5.939212 3.804086 6.060978 4.196198 1.340948 22 C 1.710504 6.001546 10.143042 5.124786 5.857737 23 C 7.489589 3.588066 1.339115 4.990458 4.983589 24 C 3.976000 7.635394 11.128389 5.190309 6.620283 25 C 7.052978 5.365045 6.577890 4.011718 2.087907 26 C 4.698204 8.705665 12.421043 6.532272 7.687838 27 C 4.973234 8.086286 11.085360 4.950362 6.779492 28 C 6.072744 9.986028 13.528301 7.462839 8.723651 29 C 6.290064 9.449021 12.307446 6.119237 7.931370 30 C 6.761442 10.325096 13.481574 7.289221 8.837006 31 C 8.185742 11.716981 14.742502 8.517137 10.080541 32 H 2.767730 2.328757 6.071075 3.302930 4.098787 33 H 3.256996 3.892797 7.435119 2.590300 2.072056 34 H 3.391615 2.309704 6.346334 3.353570 2.058743 35 H 4.383257 4.940493 6.928769 2.531925 5.190066 36 H 4.787074 3.888075 5.438758 3.106575 5.165172 37 H 3.830644 4.585783 7.060177 3.847513 5.932620 38 H 5.190806 4.599026 6.382308 0.976466 2.437936 39 H 6.457477 4.491052 4.495543 2.323175 3.845301 40 H 6.932959 2.570016 2.608128 5.837020 5.208449 41 H 8.351409 5.192155 2.596757 4.753792 5.442302 42 H 5.846216 3.426813 6.083002 4.870155 2.130483 43 H 2.445261 6.812082 11.102619 6.169435 6.682201 44 H 7.986940 6.366851 7.071295 4.606023 3.129149 45 H 4.428256 8.660807 12.647494 7.006427 7.875975 46 H 4.905483 7.486326 10.175077 4.063218 6.189899 47 H 6.771172 10.832199 14.514166 8.488088 9.594947 48 H 7.114403 9.940884 12.438060 6.298750 8.285798 6 7 8 9 10 6 N 0.000000 7 N 5.092205 0.000000 8 N 6.965928 2.252809 0.000000 9 N 7.609071 10.734899 12.744039 0.000000 10 C 3.231444 2.970859 4.484387 10.393868 0.000000 11 C 2.494372 4.448258 5.927075 10.046747 1.560091 12 C 3.587604 2.425272 3.604984 10.456480 1.545888 13 C 4.669725 3.414020 4.379956 11.832765 1.533373 14 C 3.017914 5.378299 7.005908 10.083783 2.550282 15 C 1.298338 4.882968 6.487916 8.868031 2.553623 16 C 5.519652 4.301532 4.655220 12.931566 2.574707 17 C 5.495821 3.694021 4.691518 12.224576 2.546752 18 C 1.376593 5.984217 7.757286 6.861756 4.435763 19 C 6.848972 5.221667 5.197016 14.226429 3.864295 20 C 6.830305 4.720014 5.226957 13.576170 3.841829 21 C 6.060692 2.197071 1.323483 12.325543 3.591016 22 C 2.313942 6.454906 7.932985 7.769407 4.804424 23 C 7.391329 5.371137 5.442303 14.496634 4.329409 24 C 2.453480 6.711831 8.618997 5.392279 5.550245 25 C 6.402457 1.322788 1.352620 11.785602 4.115616 26 C 3.743829 7.826511 9.618231 4.830501 6.815229 27 C 2.828693 6.607731 8.696618 4.831316 5.644151 28 C 4.877868 8.703823 10.564765 3.509061 7.921577 29 C 4.213816 7.621361 9.729505 3.509596 6.935209 30 C 5.070376 8.616091 10.620282 2.590979 7.978465 31 C 6.464697 9.755846 11.767799 1.162667 9.298223 32 H 3.327784 4.960280 6.079530 10.934080 2.142144 33 H 2.973311 2.727881 4.164147 9.485102 2.159494 34 H 4.067997 3.300745 3.916890 11.135581 2.193933 35 H 2.787859 5.288327 7.157402 9.301010 2.828754 36 H 4.056482 5.502659 6.954245 11.049609 2.764955 37 H 3.249080 6.382440 7.965717 10.115764 3.499088 38 H 3.787884 1.921624 4.047411 9.742552 1.932216 39 H 5.269051 3.541340 4.929835 11.523779 2.708693 40 H 7.580900 6.058294 5.753525 15.065330 4.727042 41 H 7.572057 5.295523 5.811977 13.985345 4.711902 42 H 6.412611 3.226073 2.152650 12.931992 3.998838 43 H 3.357955 7.313857 8.676640 7.740556 5.823833 44 H 7.104637 2.102399 2.149518 11.950313 4.950048 45 H 4.108459 8.178244 9.803631 5.631361 7.086164 46 H 2.446875 5.940666 8.105583 5.650520 4.892143 47 H 5.844696 9.615928 11.395158 3.491725 8.888412 48 H 4.842554 7.817764 9.988938 3.492868 7.280603 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.523978 2.526906 0.000000 14 C 1.529549 3.901821 3.066974 0.000000 15 C 1.504650 2.905828 3.870873 2.485760 0.000000 16 C 3.154749 3.099764 1.395092 3.813077 4.486362 17 C 3.570700 3.635352 1.396340 3.629618 4.915982 18 C 3.672409 4.449262 5.905482 4.275396 2.218742 19 C 4.435067 4.401281 2.450309 4.832307 5.824313 20 C 4.744377 4.800326 2.441096 4.682580 6.168725 21 C 4.893405 2.530867 3.602262 6.107129 5.431189 22 C 3.910848 4.570265 6.186521 4.757140 2.436331 23 C 5.069513 5.083492 2.796134 5.174705 6.526006 24 C 4.938644 5.579569 7.045546 5.325503 3.582638 25 C 5.633018 3.474518 4.212959 6.559274 6.141598 26 C 6.169213 6.671141 8.322888 6.623382 4.728398 27 C 5.219037 5.891327 7.084292 5.340337 4.121037 28 C 7.360759 7.813307 9.431869 7.692457 5.975739 29 C 6.581482 7.156409 8.354153 6.614739 5.506157 30 C 7.542665 8.030696 9.450806 7.693247 6.305601 31 C 8.916882 9.356926 10.751856 8.997284 7.715787 32 H 1.094361 2.812194 2.633031 2.149866 2.107509 33 H 2.798373 1.093046 3.463403 4.148800 2.578718 34 H 2.762957 1.089905 2.830696 4.231073 3.124162 35 H 2.165123 4.184679 3.538065 1.091018 2.743410 36 H 2.170672 4.235466 2.692800 1.092979 3.440768 37 H 2.162958 4.699291 4.008616 1.093017 2.718317 38 H 3.219929 2.408691 2.728779 3.782112 3.744685 39 H 3.762423 3.868433 2.130285 3.647394 4.943735 40 H 5.144637 5.086224 3.426308 5.606709 6.464367 41 H 5.629312 5.707766 3.426421 5.391953 7.027087 42 H 5.082444 2.870322 3.908597 6.381419 5.616041 43 H 4.944774 5.448269 7.188351 5.796999 3.496153 44 H 6.480430 4.457499 5.011499 7.274670 6.977708 45 H 6.356911 6.803535 8.574580 6.951049 4.859294 46 H 4.565636 5.341877 6.259662 4.550461 3.713866 47 H 8.300562 8.690953 10.405915 8.679333 6.872320 48 H 7.044490 7.621544 8.618486 6.926544 6.137088 16 17 18 19 20 16 C 0.000000 17 C 2.371098 0.000000 18 C 6.640032 6.814429 0.000000 19 C 1.384587 2.782694 7.998549 0.000000 20 C 2.758075 1.391103 8.149070 2.424651 0.000000 21 C 3.739182 4.277198 6.828335 4.494852 4.958079 22 C 6.653921 7.288803 1.372937 8.007025 8.555460 23 C 2.367564 2.385320 8.645072 1.386556 1.385728 24 C 7.917571 7.797828 1.469696 9.267351 9.165548 25 C 4.878592 4.313043 7.250750 5.544535 5.039684 26 C 9.114066 9.140743 2.509669 10.480816 10.507713 27 C 8.138893 7.601073 2.481236 9.435295 8.967347 28 C 10.314398 10.139595 3.778466 11.672634 11.518517 29 C 9.459994 8.770043 3.760629 10.739541 10.126016 30 C 10.474972 9.978767 4.270804 11.795631 11.350659 31 C 11.822038 11.198266 5.699098 13.127988 12.560068 32 H 2.735916 3.856287 4.305774 3.966842 4.822829 33 H 4.136446 4.486902 3.627766 5.467021 5.742594 34 H 2.893230 4.124235 4.786452 4.169283 5.118217 35 H 4.547646 3.840169 4.089217 5.565833 4.988917 36 H 3.346811 3.003972 5.342089 4.128255 3.843457 37 H 4.527089 4.631713 4.294009 5.488670 5.574936 38 H 4.017096 2.895872 4.926563 5.071228 4.215701 39 H 3.351751 1.084166 6.606277 3.866798 2.148212 40 H 2.152454 3.866081 8.650374 1.083442 3.410833 41 H 3.842124 2.165449 8.917723 3.400383 1.084134 42 H 3.665542 4.768972 7.103483 4.348493 5.328366 43 H 7.572686 8.328307 2.219693 8.915067 9.581681 44 H 5.765848 4.862815 7.954170 6.327280 5.494695 45 H 9.222336 9.518846 2.743892 10.594321 10.862377 46 H 7.393506 6.660492 2.669014 8.641650 8.010879 47 H 11.236375 11.160781 4.653958 12.604737 12.539718 48 H 9.812410 8.866810 4.628278 11.035385 10.187040 21 22 23 24 25 21 C 0.000000 22 C 6.867353 0.000000 23 C 5.030945 8.844702 0.000000 24 C 7.833084 2.536995 9.801181 0.000000 25 C 2.089212 7.651614 5.590866 7.956478 0.000000 26 C 8.824029 3.022817 11.090893 1.402950 9.015715 27 C 8.066438 3.775735 9.776630 1.402359 7.847045 28 C 9.878495 4.406273 12.198568 2.424433 9.857853 29 C 9.205350 4.956901 11.011552 2.425232 8.796658 30 C 10.056403 5.215050 12.167821 2.801300 9.762123 31 C 11.290091 6.619687 13.439650 4.229612 10.847656 32 H 4.928648 4.210547 4.840837 5.685815 6.022822 33 H 3.204169 3.812256 6.125930 4.662934 3.869826 34 H 2.644731 4.594529 5.108916 6.057127 4.134408 35 H 6.391150 4.866624 5.723338 4.889476 6.513780 36 H 6.125184 5.780784 4.312429 6.389853 6.560136 37 H 6.988872 4.638978 5.929581 5.348105 7.578515 38 H 3.673030 5.653468 5.118423 5.625711 3.136941 39 H 4.664627 7.271422 3.372387 7.420528 4.255324 40 H 5.007622 8.508517 2.162111 9.982779 6.294336 41 H 5.742629 9.428089 2.144592 9.837660 5.504115 42 H 1.081198 6.937008 5.122984 8.223128 3.149031 43 H 7.605472 1.080591 9.816235 2.946869 8.458687 44 H 3.134949 8.469880 6.179811 8.519423 1.081462 45 H 8.923106 2.724311 11.323982 2.164935 9.338990 46 H 7.514547 4.041942 8.884250 2.146456 7.199517 47 H 10.699430 5.065294 13.181777 3.407545 10.735568 48 H 9.575427 5.899434 11.175133 3.408619 8.951797 26 27 28 29 30 26 C 0.000000 27 C 2.413971 0.000000 28 C 1.384383 2.788004 0.000000 29 C 2.789083 1.385286 2.426793 0.000000 30 C 2.411046 2.410246 1.402384 1.401182 0.000000 31 C 3.716378 3.716593 2.451604 2.451511 1.428312 32 H 6.807666 6.136806 8.074816 7.515834 8.389232 33 H 5.691359 5.039547 6.809260 6.272760 7.065361 34 H 7.044706 6.565970 8.276586 7.871953 8.647661 35 H 6.248750 4.646732 7.183607 5.836728 7.011532 36 H 7.703140 6.331969 8.757340 7.573502 8.705103 37 H 6.544463 5.490998 7.631061 6.745284 7.722735 38 H 6.912885 5.338534 7.779364 6.414071 7.565931 39 H 8.792618 7.046026 9.683700 8.122666 9.389870 40 H 11.138129 10.257737 12.378576 11.589427 12.590524 41 H 11.206289 9.507528 12.143857 10.588498 11.867180 42 H 9.148730 8.611439 10.282882 9.806321 10.587728 43 H 2.913721 4.322563 4.250177 5.321858 5.295980 44 H 9.575464 8.264144 10.306030 9.094589 10.088784 45 H 1.084879 3.404026 2.129792 3.873880 3.387463 46 H 3.392589 1.084054 3.871985 2.146657 3.396498 47 H 2.146305 3.872695 1.084699 3.409355 2.159014 48 H 3.873908 2.147897 3.409543 1.084833 2.157838 31 32 33 34 35 31 C 0.000000 32 H 9.789084 0.000000 33 H 8.386570 3.255574 0.000000 34 H 10.012649 2.600731 1.779403 0.000000 35 H 8.251531 3.058886 4.261119 4.741924 0.000000 36 H 9.982410 2.497458 4.714848 4.523222 1.776237 37 H 9.028379 2.474621 4.855417 4.871546 1.774233 38 H 8.737786 4.031551 2.593031 3.460265 3.485662 39 H 10.540781 4.316577 4.523466 4.582911 3.538312 40 H 13.949512 4.491624 6.145407 4.649953 6.435892 41 H 13.013577 5.802990 6.595515 6.118288 5.551233 42 H 11.867284 4.887656 3.588891 2.543913 6.822830 43 H 6.629913 5.142736 4.652700 5.375714 5.922824 44 H 11.078640 6.954839 4.763480 5.186602 7.109400 45 H 4.579438 6.842155 5.834861 7.016752 6.735469 46 H 4.595228 5.567981 4.618250 6.105573 3.749798 47 H 2.674518 8.953463 7.665283 9.089936 8.215913 48 H 2.674579 8.043872 6.804845 8.428231 6.032481 36 37 38 39 40 36 H 0.000000 37 H 1.772518 0.000000 38 H 3.984518 4.817016 0.000000 39 H 3.164398 4.705394 2.408990 0.000000 40 H 4.930739 6.132722 6.049805 4.950150 0.000000 41 H 4.515740 6.283287 4.764811 2.499238 4.299097 42 H 6.386349 7.160831 4.503052 5.332671 4.640903 43 H 6.815843 5.598825 6.648304 8.332166 9.348560 44 H 7.244676 8.325232 3.661092 4.638782 7.111891 45 H 8.033971 6.796235 7.400017 9.282733 11.163200 46 H 5.473940 4.830314 4.492723 6.051169 9.515187 47 H 9.755105 8.566939 8.785949 10.731395 13.272994 48 H 7.801592 7.127518 6.543416 8.114934 11.942258 41 42 43 44 45 41 H 0.000000 42 H 6.202774 0.000000 43 H 10.473414 7.603051 0.000000 44 H 5.768515 4.166297 9.279033 0.000000 45 H 11.633862 9.126667 2.245023 9.979734 0.000000 46 H 8.502955 8.117318 4.796222 7.594385 4.296924 47 H 13.187485 11.057858 4.696825 11.188528 2.452076 48 H 10.544488 10.261206 6.344935 9.137284 4.958682 46 47 48 46 H 0.000000 47 H 4.956683 0.000000 48 H 2.479474 4.305116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762421 0.0622908 0.0596348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4101168828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000115 -0.001016 0.000196 Rot= 1.000000 -0.000341 -0.000069 0.000111 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 4.22D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3634 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3071 373. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75094125 A.U. after 9 cycles NFock= 9 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 0.000000280 0.000036880 -0.000095750 2 9 -0.000013001 0.000028281 -0.000076539 3 9 -0.000110687 -0.000015115 -0.000026498 4 8 0.000105668 -0.000060479 -0.000060241 5 7 -0.000150981 0.000037301 0.000021263 6 7 0.000055944 0.000037781 -0.000027875 7 7 -0.000070784 0.000012180 -0.000026048 8 7 0.000004758 0.000046630 -0.000059050 9 7 -0.000010627 0.000002488 -0.000006791 10 6 -0.000024672 -0.000079081 0.000110815 11 6 -0.000009819 0.000035558 -0.000014181 12 6 0.000069043 -0.000039580 -0.000034095 13 6 -0.000010561 0.000030903 -0.000105398 14 6 -0.000008497 0.000022324 -0.000002861 15 6 -0.000029240 -0.000043942 0.000114780 16 6 0.000036943 -0.000033635 0.000153185 17 6 0.000055250 0.000018495 0.000065611 18 6 -0.000008224 -0.000002089 -0.000011221 19 6 -0.000062273 0.000002930 -0.000040357 20 6 -0.000086582 -0.000011412 -0.000018142 21 6 0.000131599 -0.000093777 0.000033351 22 6 -0.000000429 -0.000003503 0.000009380 23 6 0.000184831 0.000031926 0.000038836 24 6 -0.000021824 -0.000009325 0.000004503 25 6 0.000011867 0.000047445 0.000023058 26 6 -0.000013082 0.000009681 -0.000012064 27 6 -0.000000610 -0.000014277 0.000015702 28 6 -0.000011046 -0.000005414 0.000003553 29 6 0.000024610 0.000008083 -0.000015480 30 6 -0.000002098 0.000005356 -0.000014596 31 6 0.000011826 0.000003981 0.000015108 32 1 0.000035846 -0.000023057 -0.000017612 33 1 -0.000010474 0.000012426 0.000047970 34 1 -0.000029119 -0.000029129 0.000008830 35 1 -0.000008958 -0.000012969 -0.000006447 36 1 -0.000010394 0.000004590 -0.000005711 37 1 -0.000002870 -0.000002579 -0.000003949 38 1 -0.000022141 0.000064636 -0.000000786 39 1 -0.000015929 -0.000010307 -0.000015875 40 1 0.000012459 -0.000004539 0.000008877 41 1 0.000013388 0.000005067 0.000000219 42 1 -0.000016492 0.000004574 0.000001743 43 1 0.000010018 -0.000006323 0.000014591 44 1 -0.000002334 0.000001068 -0.000000902 45 1 0.000016505 -0.000015845 0.000005540 46 1 0.000000995 0.000008566 -0.000004777 47 1 -0.000005070 -0.000006654 0.000010281 48 1 -0.000013012 0.000003881 -0.000003950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184831 RMS 0.000044045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114789 RMS 0.000023929 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 1.66D-06 DEPred=-1.04D-07 R=-1.60D+01 Trust test=-1.60D+01 RLast= 6.23D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00181 0.00212 0.00370 0.00533 Eigenvalues --- 0.00599 0.01004 0.01283 0.01348 0.01513 Eigenvalues --- 0.01757 0.01801 0.01925 0.02009 0.02060 Eigenvalues --- 0.02073 0.02134 0.02143 0.02166 0.02175 Eigenvalues --- 0.02181 0.02182 0.02203 0.02211 0.02216 Eigenvalues --- 0.02238 0.02248 0.02269 0.02277 0.02286 Eigenvalues --- 0.02430 0.02487 0.02521 0.02907 0.03891 Eigenvalues --- 0.04638 0.04923 0.04950 0.05473 0.05616 Eigenvalues --- 0.05698 0.05774 0.05836 0.06118 0.06690 Eigenvalues --- 0.06798 0.08123 0.09012 0.09389 0.12597 Eigenvalues --- 0.14923 0.15730 0.15884 0.15989 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16008 0.16040 Eigenvalues --- 0.16065 0.16195 0.16346 0.16516 0.17092 Eigenvalues --- 0.17859 0.18712 0.20395 0.22042 0.22166 Eigenvalues --- 0.22714 0.23007 0.23479 0.23868 0.24055 Eigenvalues --- 0.24194 0.24580 0.24868 0.24960 0.25020 Eigenvalues --- 0.25074 0.25480 0.25923 0.26315 0.26625 Eigenvalues --- 0.26858 0.28044 0.28834 0.29560 0.31051 Eigenvalues --- 0.31980 0.33516 0.33899 0.34437 0.34473 Eigenvalues --- 0.34516 0.34657 0.34812 0.35108 0.35280 Eigenvalues --- 0.35405 0.35418 0.35461 0.35489 0.35522 Eigenvalues --- 0.35590 0.35669 0.35876 0.36063 0.36318 Eigenvalues --- 0.36889 0.41294 0.41832 0.42516 0.42727 Eigenvalues --- 0.42918 0.43801 0.44995 0.45649 0.46640 Eigenvalues --- 0.46730 0.47248 0.47410 0.47667 0.47770 Eigenvalues --- 0.48248 0.48743 0.49465 0.51545 0.52593 Eigenvalues --- 0.53326 0.55228 0.56414 0.57167 0.61510 Eigenvalues --- 0.64253 0.65285 1.27240 Eigenvalue 1 is 2.31D-05 Eigenvector: D91 D92 D89 D90 D14 1 -0.46962 -0.46871 -0.43989 -0.43898 0.18117 D15 D13 D19 D11 D12 1 0.18054 0.17228 -0.09144 0.08762 0.08699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.98321894D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08360 2.01009 0.01411 -0.08742 -1.02039 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00814429 RMS(Int)= 0.00002909 Iteration 2 RMS(Cart)= 0.00004798 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30182 -0.00008 -0.00036 -0.00008 -0.00044 3.30138 R2 3.23238 -0.00001 0.00000 -0.00005 -0.00005 3.23233 R3 2.55204 -0.00008 -0.00020 -0.00006 -0.00026 2.55178 R4 2.53056 0.00011 0.00021 0.00011 0.00031 2.53087 R5 2.65363 0.00009 0.00024 0.00007 0.00032 2.65395 R6 1.84525 0.00007 0.00017 0.00002 0.00019 1.84544 R7 2.55029 0.00005 -0.00003 0.00003 -0.00000 2.55028 R8 2.73613 0.00010 0.00037 0.00007 0.00045 2.73657 R9 2.53402 -0.00008 -0.00016 -0.00007 -0.00023 2.53380 R10 2.45350 0.00005 0.00010 0.00004 0.00014 2.45364 R11 2.60138 -0.00001 -0.00009 0.00002 -0.00008 2.60131 R12 2.49971 -0.00001 -0.00003 -0.00001 -0.00004 2.49967 R13 2.50102 0.00008 0.00013 0.00007 0.00020 2.50122 R14 2.55608 -0.00004 -0.00009 0.00001 -0.00009 2.55600 R15 2.19712 -0.00001 -0.00000 0.00000 -0.00000 2.19712 R16 2.94814 -0.00003 -0.00022 -0.00005 -0.00026 2.94788 R17 2.92130 -0.00001 -0.00013 -0.00003 -0.00016 2.92115 R18 2.89765 -0.00001 0.00004 -0.00001 0.00003 2.89769 R19 2.89043 0.00000 0.00001 0.00001 0.00001 2.89044 R20 2.84338 0.00001 0.00005 0.00000 0.00005 2.84343 R21 2.06804 -0.00002 -0.00002 -0.00002 -0.00004 2.06800 R22 2.06556 -0.00000 0.00003 -0.00000 0.00003 2.06559 R23 2.05962 0.00003 0.00006 0.00001 0.00007 2.05970 R24 2.63634 0.00003 0.00013 0.00002 0.00015 2.63649 R25 2.63870 -0.00003 -0.00014 -0.00001 -0.00015 2.63856 R26 2.06173 -0.00001 -0.00002 -0.00000 -0.00002 2.06170 R27 2.06543 0.00001 0.00002 0.00001 0.00003 2.06546 R28 2.06550 0.00000 0.00001 0.00001 0.00001 2.06551 R29 2.61649 0.00002 0.00001 0.00004 0.00005 2.61654 R30 2.62880 0.00004 0.00011 0.00002 0.00012 2.62893 R31 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59447 0.00000 0.00004 0.00000 0.00004 2.59451 R33 2.77732 -0.00003 -0.00004 -0.00003 -0.00007 2.77725 R34 2.62021 -0.00002 -0.00001 -0.00005 -0.00006 2.62015 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61865 -0.00003 -0.00010 -0.00001 -0.00011 2.61853 R37 2.04872 -0.00000 -0.00002 -0.00001 -0.00002 2.04869 R38 2.04317 0.00000 0.00001 0.00000 0.00001 2.04318 R39 2.04202 0.00002 0.00003 0.00000 0.00004 2.04206 R40 2.65119 -0.00001 -0.00003 0.00001 -0.00002 2.65117 R41 2.65007 0.00000 0.00000 -0.00001 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00001 0.00001 2.04368 R43 2.61611 -0.00001 -0.00000 -0.00000 -0.00001 2.61610 R44 2.05012 0.00001 0.00001 0.00001 0.00003 2.05015 R45 2.61781 0.00001 0.00002 0.00002 0.00004 2.61785 R46 2.04856 0.00000 0.00003 -0.00000 0.00003 2.04859 R47 2.65012 0.00001 0.00002 0.00000 0.00002 2.65014 R48 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64785 0.00000 0.00000 -0.00000 0.00000 2.64785 R50 2.05004 0.00000 0.00001 -0.00000 0.00000 2.05004 R51 2.69912 -0.00000 -0.00001 0.00000 -0.00000 2.69912 A1 1.56360 0.00003 0.00009 0.00004 0.00013 1.56373 A2 1.86990 -0.00001 -0.00064 0.00001 -0.00063 1.86927 A3 2.09742 0.00003 0.00040 -0.00002 0.00038 2.09780 A4 1.91099 -0.00002 -0.00005 0.00001 -0.00004 1.91096 A5 2.27389 -0.00001 -0.00018 0.00001 -0.00017 2.27372 A6 1.95570 -0.00002 -0.00005 -0.00002 -0.00007 1.95563 A7 1.79342 0.00004 0.00008 0.00003 0.00011 1.79353 A8 1.79145 0.00001 -0.00001 0.00002 0.00001 1.79146 A9 1.87392 -0.00005 -0.00025 -0.00004 -0.00028 1.87364 A10 1.90475 0.00002 0.00008 0.00003 0.00011 1.90486 A11 1.93158 0.00003 0.00018 -0.00004 0.00015 1.93173 A12 1.91942 0.00005 0.00016 0.00006 0.00023 1.91965 A13 1.90854 0.00002 0.00000 0.00010 0.00010 1.90864 A14 1.92498 -0.00007 -0.00018 -0.00012 -0.00030 1.92468 A15 1.94186 -0.00005 -0.00011 -0.00000 -0.00011 1.94175 A16 1.96962 0.00001 0.00008 0.00003 0.00011 1.96973 A17 1.85495 0.00003 0.00021 0.00008 0.00030 1.85525 A18 1.92015 0.00004 0.00015 0.00007 0.00022 1.92037 A19 1.90079 -0.00001 -0.00023 -0.00013 -0.00035 1.90043 A20 1.87295 -0.00002 -0.00013 -0.00007 -0.00020 1.87275 A21 1.94409 0.00002 0.00020 0.00002 0.00022 1.94431 A22 1.89299 -0.00001 0.00027 -0.00005 0.00022 1.89321 A23 1.87791 -0.00002 -0.00037 -0.00002 -0.00039 1.87751 A24 1.89574 0.00002 0.00034 0.00014 0.00048 1.89622 A25 1.94625 -0.00002 -0.00035 -0.00004 -0.00039 1.94586 A26 1.90593 -0.00000 -0.00009 -0.00005 -0.00014 1.90579 A27 2.14715 -0.00009 -0.00029 -0.00004 -0.00033 2.14682 A28 2.10626 0.00006 0.00020 0.00003 0.00022 2.10648 A29 2.02977 0.00002 0.00009 0.00002 0.00011 2.02988 A30 1.92510 0.00002 0.00014 0.00009 0.00023 1.92533 A31 1.93075 -0.00001 -0.00010 -0.00001 -0.00011 1.93064 A32 1.92005 0.00000 -0.00003 0.00001 -0.00002 1.92003 A33 1.89959 -0.00001 -0.00004 -0.00003 -0.00007 1.89952 A34 1.89639 -0.00001 0.00004 -0.00003 0.00001 1.89640 A35 1.89121 0.00000 -0.00001 -0.00003 -0.00004 1.89117 A36 1.98257 -0.00000 0.00003 -0.00001 0.00002 1.98259 A37 2.10889 -0.00001 -0.00001 -0.00005 -0.00006 2.10883 A38 2.19145 0.00002 -0.00002 0.00005 0.00003 2.19148 A39 2.08237 -0.00001 0.00003 0.00002 0.00005 2.08242 A40 2.04273 0.00003 0.00009 -0.00000 0.00009 2.04282 A41 2.15809 -0.00002 -0.00012 -0.00002 -0.00014 2.15795 A42 2.13396 -0.00001 0.00001 -0.00000 0.00000 2.13396 A43 2.05631 0.00003 0.00019 0.00007 0.00027 2.05658 A44 2.09288 -0.00002 -0.00020 -0.00007 -0.00027 2.09261 A45 2.00039 0.00001 0.00005 0.00000 0.00005 2.00044 A46 2.07775 -0.00000 -0.00019 0.00002 -0.00017 2.07758 A47 2.20504 -0.00001 0.00014 -0.00002 0.00012 2.20516 A48 2.04865 -0.00001 -0.00001 -0.00002 -0.00003 2.04862 A49 2.11064 -0.00001 -0.00004 -0.00006 -0.00010 2.11054 A50 2.12389 0.00002 0.00005 0.00009 0.00013 2.12402 A51 2.06666 -0.00001 -0.00009 -0.00003 -0.00012 2.06654 A52 2.12161 -0.00001 -0.00005 -0.00003 -0.00008 2.12153 A53 2.09492 0.00002 0.00014 0.00006 0.00020 2.09512 A54 1.92683 0.00000 0.00003 -0.00002 0.00001 1.92684 A55 2.14370 0.00002 0.00011 0.00004 0.00015 2.14385 A56 2.21262 -0.00002 -0.00013 -0.00002 -0.00015 2.21247 A57 1.92248 -0.00002 -0.00012 -0.00002 -0.00013 1.92235 A58 2.10613 0.00001 0.00004 -0.00003 0.00002 2.10615 A59 2.25456 0.00001 0.00008 0.00004 0.00012 2.25468 A60 2.06907 -0.00002 -0.00010 -0.00001 -0.00011 2.06896 A61 2.08488 -0.00002 -0.00003 -0.00004 -0.00007 2.08481 A62 2.12924 0.00003 0.00012 0.00006 0.00018 2.12942 A63 2.12498 -0.00001 0.00015 -0.00002 0.00013 2.12511 A64 2.08570 0.00001 -0.00014 0.00005 -0.00010 2.08560 A65 2.07250 -0.00000 -0.00001 -0.00003 -0.00004 2.07247 A66 2.00204 -0.00003 -0.00005 -0.00004 -0.00009 2.00195 A67 2.12297 0.00001 -0.00003 0.00003 0.00000 2.12298 A68 2.15816 0.00002 0.00008 0.00000 0.00009 2.15825 A69 2.10958 0.00000 -0.00002 0.00001 -0.00001 2.10957 A70 2.10188 0.00001 0.00015 0.00004 0.00020 2.10207 A71 2.07172 -0.00002 -0.00014 -0.00005 -0.00019 2.07154 A72 2.11036 0.00001 0.00003 0.00003 0.00006 2.11042 A73 2.07373 0.00000 -0.00011 0.00006 -0.00005 2.07368 A74 2.09910 -0.00001 0.00007 -0.00009 -0.00002 2.09908 A75 2.09098 0.00001 0.00004 0.00001 0.00005 2.09103 A76 2.09898 -0.00002 -0.00008 -0.00006 -0.00014 2.09884 A77 2.09323 0.00001 0.00003 0.00005 0.00008 2.09331 A78 2.09021 -0.00001 -0.00002 -0.00002 -0.00004 2.09017 A79 2.10008 -0.00001 -0.00004 -0.00003 -0.00007 2.10001 A80 2.09289 0.00002 0.00006 0.00005 0.00011 2.09300 A81 2.09273 -0.00001 -0.00003 0.00000 -0.00003 2.09270 A82 2.09456 0.00000 0.00002 0.00003 0.00005 2.09461 A83 2.09589 0.00000 0.00001 -0.00003 -0.00002 2.09588 A84 3.14127 0.00002 0.00041 -0.00013 0.00028 3.14155 A85 3.14176 -0.00000 -0.00005 -0.00003 -0.00008 3.14167 D1 0.00739 -0.00001 -0.00036 0.00030 -0.00006 0.00733 D2 3.12506 -0.00001 -0.00052 0.00009 -0.00043 3.12462 D3 -0.00389 0.00001 0.00017 -0.00039 -0.00021 -0.00411 D4 -3.14047 0.00001 -0.00118 -0.00012 -0.00130 3.14142 D5 -2.80708 -0.00001 -0.00412 0.00039 -0.00373 -2.81081 D6 -0.72721 0.00003 -0.00402 0.00046 -0.00356 -0.73077 D7 1.39427 -0.00003 -0.00407 0.00031 -0.00376 1.39051 D8 3.10140 0.00002 0.00369 0.00026 0.00395 3.10535 D9 0.00046 0.00001 -0.00056 0.00022 -0.00034 0.00012 D10 -0.98996 -0.00000 0.00537 -0.00004 0.00533 -0.98463 D11 1.09546 0.00003 0.00609 0.00011 0.00620 1.10166 D12 -3.12806 0.00002 0.00593 0.00001 0.00594 -3.12212 D13 2.10138 0.00001 0.01063 0.00001 0.01065 2.11203 D14 -2.09638 0.00005 0.01135 0.00017 0.01152 -2.08486 D15 -0.03672 0.00003 0.01119 0.00007 0.01126 -0.02546 D16 -0.00586 -0.00001 0.00069 -0.00008 0.00061 -0.00525 D17 -3.13934 -0.00000 -0.00010 -0.00004 -0.00015 -3.13949 D18 -3.10137 -0.00002 -0.00415 -0.00013 -0.00428 -3.10566 D19 0.04833 -0.00002 -0.00494 -0.00010 -0.00503 0.04329 D20 -0.00866 0.00002 0.00044 -0.00012 0.00032 -0.00834 D21 -3.12500 0.00002 0.00061 0.00011 0.00072 -3.12428 D22 0.00566 -0.00001 -0.00031 -0.00020 -0.00050 0.00515 D23 -3.13832 -0.00001 0.00049 -0.00003 0.00046 -3.13786 D24 0.00512 -0.00002 0.00027 -0.00029 -0.00002 0.00510 D25 3.14137 0.00000 0.00051 0.00001 0.00051 -3.14131 D26 0.00833 -0.00000 -0.00048 -0.00009 -0.00057 0.00776 D27 3.14142 -0.00001 0.00035 -0.00013 0.00022 -3.14155 D28 -0.00851 0.00001 0.00012 0.00025 0.00037 -0.00814 D29 3.13855 -0.00001 -0.00012 -0.00006 -0.00018 3.13838 D30 -0.92355 -0.00002 -0.00031 -0.00014 -0.00045 -0.92400 D31 1.24469 0.00001 -0.00013 -0.00002 -0.00015 1.24453 D32 -2.99029 0.00000 -0.00011 -0.00004 -0.00015 -2.99043 D33 -2.99398 -0.00004 -0.00036 -0.00019 -0.00055 -2.99452 D34 -0.82574 -0.00002 -0.00018 -0.00007 -0.00025 -0.82599 D35 1.22247 -0.00002 -0.00016 -0.00009 -0.00024 1.22223 D36 1.17300 0.00000 -0.00023 -0.00015 -0.00038 1.17261 D37 -2.94195 0.00003 -0.00006 -0.00003 -0.00009 -2.94204 D38 -0.89374 0.00003 -0.00003 -0.00005 -0.00008 -0.89382 D39 1.16603 0.00003 0.00067 0.00004 0.00070 1.16674 D40 -0.91775 0.00001 -0.00001 -0.00000 -0.00002 -0.91777 D41 -3.01889 0.00001 0.00009 -0.00001 0.00009 -3.01880 D42 -3.06578 0.00001 0.00051 0.00005 0.00056 -3.06522 D43 1.13362 -0.00001 -0.00017 0.00001 -0.00016 1.13346 D44 -0.96751 -0.00001 -0.00006 0.00000 -0.00006 -0.96757 D45 -0.95944 0.00002 0.00050 0.00014 0.00064 -0.95881 D46 -3.04323 0.00000 -0.00018 0.00010 -0.00008 -3.04331 D47 1.13882 0.00000 -0.00007 0.00009 0.00002 1.13884 D48 -3.09645 0.00000 0.00081 0.00004 0.00085 -3.09560 D49 0.04933 -0.00001 0.00083 -0.00017 0.00067 0.04999 D50 1.12590 0.00004 0.00100 0.00004 0.00104 1.12695 D51 -2.01151 0.00003 0.00102 -0.00016 0.00086 -2.01064 D52 -0.98693 0.00001 0.00091 -0.00002 0.00089 -0.98605 D53 2.15884 -0.00000 0.00094 -0.00023 0.00071 2.15955 D54 1.12662 0.00000 0.00050 -0.00015 0.00034 1.12697 D55 -0.97597 0.00000 0.00052 -0.00017 0.00035 -0.97561 D56 -3.06484 0.00001 0.00062 -0.00013 0.00049 -3.06435 D57 -1.06933 -0.00001 0.00036 -0.00024 0.00011 -1.06922 D58 3.11127 -0.00001 0.00038 -0.00026 0.00012 3.11139 D59 1.02240 -0.00000 0.00048 -0.00022 0.00026 1.02265 D60 -3.11761 0.00000 0.00056 -0.00013 0.00043 -3.11718 D61 1.06299 0.00000 0.00058 -0.00015 0.00043 1.06343 D62 -1.02588 0.00001 0.00068 -0.00011 0.00057 -1.02531 D63 1.91646 0.00002 0.00117 -0.00001 0.00116 1.91762 D64 -1.25209 0.00002 0.00100 -0.00025 0.00075 -1.25134 D65 -2.18662 -0.00001 0.00121 0.00007 0.00128 -2.18534 D66 0.92802 -0.00001 0.00103 -0.00017 0.00086 0.92888 D67 -0.12111 -0.00001 0.00095 -0.00009 0.00086 -0.12025 D68 2.99352 -0.00001 0.00077 -0.00032 0.00044 2.99397 D69 -0.00139 0.00000 -0.00031 -0.00009 -0.00039 -0.00178 D70 3.14111 -0.00001 -0.00022 -0.00015 -0.00037 3.14074 D71 3.13619 0.00001 -0.00033 0.00011 -0.00022 3.13597 D72 -0.00449 0.00000 -0.00024 0.00005 -0.00020 -0.00469 D73 3.14141 0.00001 0.00016 0.00014 0.00031 -3.14147 D74 0.00794 0.00001 0.00031 0.00017 0.00049 0.00843 D75 0.00373 -0.00000 0.00018 -0.00005 0.00014 0.00386 D76 -3.12974 0.00000 0.00034 -0.00002 0.00032 -3.12942 D77 -3.13871 -0.00001 0.00020 -0.00008 0.00012 -3.13859 D78 0.00302 -0.00001 0.00008 -0.00007 0.00001 0.00303 D79 0.00199 0.00000 0.00011 -0.00002 0.00010 0.00209 D80 -3.13947 0.00000 -0.00000 -0.00001 -0.00001 -3.13948 D81 -0.00058 0.00000 -0.00001 0.00002 0.00002 -0.00056 D82 -3.14090 0.00000 0.00002 0.00002 0.00003 -3.14086 D83 3.13271 -0.00000 -0.00016 -0.00001 -0.00016 3.13255 D84 -0.00760 -0.00000 -0.00014 -0.00001 -0.00015 -0.00775 D85 -0.00000 -0.00000 0.00003 0.00042 0.00045 0.00044 D86 3.13602 0.00000 0.00153 0.00012 0.00165 3.13767 D87 -3.13900 -0.00000 -0.00084 0.00023 -0.00060 -3.13960 D88 -0.00298 0.00000 0.00067 -0.00007 0.00060 -0.00238 D89 -3.13862 0.00001 0.01209 -0.00009 0.01199 -3.12663 D90 0.00303 0.00001 0.01223 -0.00008 0.01215 0.01519 D91 0.00028 0.00001 0.01299 0.00010 0.01308 0.01336 D92 -3.14125 0.00001 0.01313 0.00011 0.01324 -3.12801 D93 -3.14150 0.00000 0.00002 0.00001 0.00003 -3.14147 D94 0.00148 -0.00000 0.00008 -0.00001 0.00007 0.00156 D95 -0.00004 -0.00000 0.00013 0.00000 0.00014 0.00010 D96 -3.14024 -0.00000 0.00020 -0.00002 0.00018 -3.14006 D97 3.14084 -0.00000 -0.00007 -0.00002 -0.00008 3.14076 D98 -0.00216 -0.00000 -0.00014 0.00001 -0.00013 -0.00228 D99 -0.00201 -0.00000 -0.00009 -0.00001 -0.00010 -0.00211 D100 3.13818 -0.00000 -0.00016 0.00001 -0.00014 3.13804 D101 3.14060 0.00000 0.00097 0.00002 0.00099 3.14159 D102 -0.00113 0.00001 0.00205 -0.00000 0.00205 0.00092 D103 -0.00105 0.00000 0.00082 0.00001 0.00083 -0.00022 D104 3.14041 0.00001 0.00191 -0.00002 0.00189 -3.14089 D105 -3.14041 -0.00001 -0.00095 -0.00002 -0.00097 -3.14138 D106 0.00171 0.00000 -0.00060 -0.00002 -0.00062 0.00109 D107 0.00124 -0.00001 -0.00081 -0.00001 -0.00081 0.00042 D108 -3.13983 0.00000 -0.00045 -0.00001 -0.00046 -3.14029 D109 0.00009 0.00000 -0.00024 -0.00000 -0.00024 -0.00015 D110 -3.14137 0.00000 0.00015 -0.00001 0.00014 -3.14122 D111 -3.14137 -0.00000 -0.00131 0.00002 -0.00129 3.14053 D112 0.00035 -0.00000 -0.00091 0.00001 -0.00090 -0.00054 D113 -0.00046 0.00000 0.00021 0.00001 0.00022 -0.00024 D114 3.14112 0.00001 0.00045 0.00000 0.00045 3.14157 D115 3.14060 -0.00000 -0.00015 0.00000 -0.00014 3.14046 D116 -0.00100 -0.00000 0.00009 0.00000 0.00009 -0.00091 D117 0.00070 -0.00000 -0.00037 0.00000 -0.00037 0.00033 D118 -3.14106 -0.00000 -0.00022 0.00001 -0.00021 -3.14126 D119 -3.14102 -0.00000 -0.00076 0.00001 -0.00075 3.14141 D120 0.00040 -0.00000 -0.00061 0.00002 -0.00059 -0.00019 D121 -0.00052 0.00000 0.00038 -0.00000 0.00038 -0.00014 D122 3.14124 0.00000 0.00023 -0.00002 0.00022 3.14146 D123 3.14108 -0.00000 0.00015 0.00000 0.00015 3.14123 D124 -0.00034 -0.00000 -0.00000 -0.00001 -0.00002 -0.00036 Item Value Threshold Converged? Maximum Force 0.000115 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.051189 0.000006 NO RMS Displacement 0.008147 0.000004 NO Predicted change in Energy=-1.809262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750680 -1.702516 2.559798 2 9 0 -3.564105 -1.137676 1.727426 3 9 0 -6.998810 -1.092309 -1.444354 4 8 0 -0.865159 0.298374 -1.249439 5 7 0 -2.136424 2.031601 0.744575 6 7 0 1.551166 -1.019590 0.226007 7 7 0 -1.834850 2.740781 -0.363308 8 7 0 -3.516609 3.729148 0.763378 9 7 0 8.661089 0.908148 -1.677979 10 6 0 -1.555126 -0.206334 -0.135177 11 6 0 -0.883971 -1.559747 0.253761 12 6 0 -1.434494 0.798331 1.033414 13 6 0 -3.030087 -0.450003 -0.476348 14 6 0 -0.801369 -2.503070 -0.947428 15 6 0 0.479850 -1.381734 0.863975 16 6 0 -3.962308 -0.899455 0.459311 17 6 0 -3.508101 -0.230511 -1.769746 18 6 0 2.651047 -0.965488 1.051979 19 6 0 -5.296939 -1.122869 0.166043 20 6 0 -4.839176 -0.440771 -2.115255 21 6 0 -3.140628 2.631359 1.400078 22 6 0 2.402116 -1.304899 2.358825 23 6 0 -5.712519 -0.883951 -1.134981 24 6 0 3.948057 -0.566650 0.487539 25 6 0 -2.692355 3.746483 -0.308892 26 6 0 5.109056 -0.509400 1.273062 27 6 0 4.036231 -0.232531 -0.871576 28 6 0 6.321472 -0.131175 0.722155 29 6 0 5.243791 0.147196 -1.434319 30 6 0 6.395863 0.199987 -0.638546 31 6 0 7.644578 0.590413 -1.211565 32 1 0 -1.525122 -2.012523 1.016321 33 1 0 -0.377371 1.029483 1.187826 34 1 0 -1.850507 0.390919 1.954787 35 1 0 -0.146525 -2.084714 -1.713228 36 1 0 -1.792349 -2.663427 -1.379724 37 1 0 -0.400985 -3.471215 -0.635839 38 1 0 -1.067340 1.252190 -1.304547 39 1 0 -2.802112 0.108026 -2.519669 40 1 0 -5.983857 -1.470700 0.928276 41 1 0 -5.197813 -0.267250 -3.123516 42 1 0 -3.552957 2.244363 2.321611 43 1 0 3.084748 -1.345734 3.195524 44 1 0 -2.714122 4.515186 -1.069281 45 1 0 5.072421 -0.762705 2.327333 46 1 0 3.139562 -0.275200 -1.479332 47 1 0 7.213008 -0.090665 1.338676 48 1 0 5.300951 0.403637 -2.486859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430492 0.000000 3 F 8.744152 4.675409 0.000000 4 O 4.596171 4.267115 6.292350 0.000000 5 N 5.057078 3.612283 6.180051 2.931942 0.000000 6 N 2.560029 5.332373 8.711916 3.122915 4.814250 7 N 5.913748 4.733278 6.521328 2.773244 1.349551 8 N 7.137217 4.961614 6.343993 4.780358 2.187905 9 N 9.346063 12.854476 15.788884 9.555359 11.122824 10 C 3.849442 2.893560 5.668562 1.404408 2.473909 11 C 2.830243 3.087548 6.363439 2.390100 3.835012 12 C 3.655007 2.960578 6.377732 2.405310 1.448133 13 C 5.008111 2.369534 4.135257 2.417571 2.906484 14 C 3.917956 4.080670 6.375380 2.818399 5.020806 15 C 1.747017 4.142305 7.832146 3.016344 4.302325 16 C 5.221993 1.350344 3.589078 3.734562 3.465014 17 C 6.248917 3.613350 3.610212 2.745101 3.649721 18 C 2.535375 6.254119 9.968326 4.388346 5.656582 19 C 6.529913 2.332564 2.343219 4.864586 4.502693 20 C 7.395581 4.108246 2.353430 4.133858 4.647163 21 C 5.938830 3.806850 6.069767 4.200061 1.340828 22 C 1.710477 6.001868 10.143312 5.124953 5.859726 23 C 7.489619 3.587957 1.339279 4.990781 4.982132 24 C 3.975886 7.635180 11.128452 5.189645 6.621019 25 C 7.055173 5.362979 6.576377 4.014065 2.087982 26 C 4.698367 8.707750 12.422744 6.535041 7.696296 27 C 4.972930 8.083267 11.083295 4.944519 6.770518 28 C 6.072871 9.987405 13.529504 7.464541 8.730069 29 C 6.289869 9.445981 12.305192 6.113617 7.922508 30 C 6.761436 10.324153 13.480973 7.287340 8.835596 31 C 8.185751 11.715739 14.741593 8.514831 10.078269 32 H 2.767255 2.329911 6.071489 3.302947 4.099082 33 H 3.258624 3.891404 7.434637 2.590891 2.072434 34 H 3.393330 2.307534 6.345009 3.353585 2.058688 35 H 4.382900 4.941137 6.928995 2.531925 5.190814 36 H 4.786458 3.888627 5.438735 3.106271 5.164720 37 H 3.829717 4.586476 7.060042 3.847307 5.932814 38 H 5.193135 4.597625 6.379542 0.976564 2.439124 39 H 6.457661 4.491127 4.495485 2.324113 3.846891 40 H 6.933223 2.569969 2.608196 5.837219 5.206016 41 H 8.351325 5.192137 2.596902 4.754365 5.442329 42 H 5.844304 3.433856 6.098342 4.874785 2.130464 43 H 2.445263 6.812184 11.102740 6.169486 6.683875 44 H 7.989675 6.363874 7.067053 4.607887 3.129218 45 H 4.428852 8.665453 12.651043 7.012421 7.891813 46 H 4.904953 7.481064 10.171307 4.052115 6.172773 47 H 6.771328 10.834829 14.516346 8.491553 9.605667 48 H 7.114042 9.936049 12.434179 6.289929 8.270851 6 7 8 9 10 6 N 0.000000 7 N 5.094388 0.000000 8 N 6.965747 2.252688 0.000000 9 N 7.608702 10.735532 12.736350 0.000000 10 C 3.231237 2.969137 4.488077 10.391986 0.000000 11 C 2.494480 4.447414 5.929832 10.046407 1.559952 12 C 3.587605 2.425743 3.605248 10.453923 1.545804 13 C 4.669648 3.409176 4.386221 11.830980 1.533389 14 C 3.018623 5.376547 7.009988 10.085050 2.550079 15 C 1.298410 4.884587 6.488676 8.867793 2.553625 16 C 5.519715 4.295824 4.659943 12.930027 2.574560 17 C 5.495621 3.688687 4.700605 12.222690 2.546862 18 C 1.376552 5.988551 7.756474 6.861762 4.435939 19 C 6.849146 5.214793 5.202735 14.225048 3.864186 20 C 6.830301 4.713551 5.236787 13.574533 3.841959 21 C 6.059769 2.196943 1.323590 12.317646 3.594902 22 C 2.313964 6.459832 7.932111 7.769692 4.804858 23 C 7.391333 5.363812 5.450365 14.495071 4.329283 24 C 2.453292 6.716030 8.616915 5.392325 5.550012 25 C 6.403829 1.322766 1.352575 11.782666 4.116822 26 C 3.743688 7.839593 9.624301 4.830634 6.818087 27 C 2.828374 6.600645 8.684087 4.831226 5.639703 28 C 4.877629 8.715042 10.568426 3.509223 7.923476 29 C 4.213496 7.614520 9.716217 3.509465 6.930947 30 C 5.070100 8.618355 10.614965 2.590977 7.977262 31 C 6.464394 9.757211 11.761129 1.162667 9.296664 32 H 3.327770 4.959154 6.082498 10.933822 2.142234 33 H 2.973726 2.731081 4.162111 9.482685 2.159789 34 H 4.068120 3.300858 3.916519 11.133651 2.193607 35 H 2.788777 5.287545 7.161846 9.302287 2.828907 36 H 4.057051 5.499125 6.959237 11.050768 2.764503 37 H 3.250252 6.381156 7.969326 10.118600 3.498879 38 H 3.789479 1.921174 4.050995 9.741671 1.932007 39 H 5.268897 3.537922 4.939781 11.521875 2.709168 40 H 7.581111 6.051365 5.757858 15.064061 4.726860 41 H 7.571924 5.289283 5.822851 13.983573 4.712011 42 H 6.410696 3.226006 2.152672 12.921498 4.004129 43 H 3.358017 7.318971 8.674542 7.741227 5.824109 44 H 7.106631 2.102387 2.149531 11.948919 4.950613 45 H 4.108625 8.199047 9.818052 5.631413 7.092101 46 H 2.446487 5.923380 8.085120 5.650401 4.883809 47 H 5.844432 9.632111 11.403798 3.492102 8.891895 48 H 4.842118 7.803292 9.968572 3.492756 7.273807 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523966 2.526586 0.000000 14 C 1.529555 3.901773 3.066625 0.000000 15 C 1.504678 2.906219 3.870949 2.485981 0.000000 16 C 3.155059 3.098696 1.395171 3.813402 4.486548 17 C 3.570365 3.635391 1.396263 3.628654 4.915847 18 C 3.672417 4.450062 5.905658 4.275625 2.218717 19 C 4.435408 4.400207 2.450313 4.832694 5.824553 20 C 4.744259 4.800141 2.441087 4.681964 6.168733 21 C 4.896111 2.530874 3.609431 6.111079 5.431407 22 C 3.910832 4.571637 6.186912 4.757020 2.436306 23 C 5.069535 5.082668 2.795988 5.174565 6.526029 24 C 4.938561 5.579696 7.045366 5.325965 3.582530 25 C 5.634084 3.474996 4.213383 6.560523 6.143053 26 C 6.169163 6.677248 8.325240 6.621059 4.728410 27 C 5.218838 5.883918 7.080703 5.344481 4.120758 28 C 7.360613 7.817664 9.433437 7.690791 5.975664 29 C 6.581241 7.149348 8.350534 6.618529 5.505898 30 C 7.542470 8.029194 9.449727 7.694289 6.305444 31 C 8.916642 9.354822 10.750418 8.998523 7.715604 32 H 1.094339 2.812366 2.633334 2.149597 2.107372 33 H 2.798791 1.093062 3.463417 4.149460 2.579471 34 H 2.762748 1.089945 2.830014 4.230688 3.124538 35 H 2.165286 4.185075 3.537948 1.091005 2.743812 36 H 2.170607 4.234981 2.692086 1.092994 3.440903 37 H 2.162956 4.699316 4.008159 1.093023 2.718685 38 H 3.220083 2.409741 2.726857 3.781567 3.746177 39 H 3.762000 3.869276 2.130382 3.645920 4.943653 40 H 5.145069 5.084905 3.426302 5.607338 6.464639 41 H 5.629013 5.707723 3.426358 5.391009 7.026949 42 H 5.086329 2.870252 3.919385 6.387173 5.615765 43 H 4.944745 5.449338 7.188615 5.797015 3.496128 44 H 6.481104 4.458003 5.010440 7.275259 6.979442 45 H 6.357168 6.815497 8.579572 6.946534 4.859663 46 H 4.565358 5.328072 6.253088 4.558209 3.713431 47 H 8.300379 8.698436 10.408863 8.676186 6.872234 48 H 7.044085 7.610146 8.612610 6.932323 6.136664 16 17 18 19 20 16 C 0.000000 17 C 2.371178 0.000000 18 C 6.640187 6.814501 0.000000 19 C 1.384616 2.782719 7.998759 0.000000 20 C 2.758203 1.391168 8.149242 2.424691 0.000000 21 C 3.745243 4.286388 6.826564 4.501861 4.967959 22 C 6.654204 7.289038 1.372958 8.007302 8.555724 23 C 2.367541 2.385240 8.645154 1.386525 1.385667 24 C 7.917413 7.797603 1.469659 9.267292 9.165471 25 C 4.877259 4.314628 7.253039 5.542563 5.040326 26 C 9.116138 9.142858 2.509721 10.482680 10.509649 27 C 8.135888 7.597609 2.481133 9.432785 8.964539 28 C 10.315788 10.141003 3.778476 11.673911 11.519844 29 C 9.456933 8.766458 3.760593 10.736909 10.123023 30 C 10.474053 9.977647 4.270814 11.794869 11.349773 31 C 11.820801 11.196773 5.699105 13.126919 12.558825 32 H 2.736614 3.856156 4.305571 3.967501 4.822876 33 H 4.135615 4.487347 3.629005 5.466152 5.742795 34 H 2.891576 4.123825 4.787368 4.167620 5.117528 35 H 4.548073 3.839460 4.089676 5.566289 4.988501 36 H 3.346995 3.002499 5.342279 4.128543 3.842442 37 H 4.527287 4.630559 4.294450 5.488908 5.574029 38 H 4.015173 2.893462 4.929271 5.068831 4.213088 39 H 3.351924 1.084164 6.606515 3.866822 2.148106 40 H 2.152419 3.866104 8.650555 1.083440 3.410885 41 H 3.842240 2.165449 8.917786 3.400457 1.084121 42 H 3.676863 4.781863 7.099632 4.361903 5.343228 43 H 7.572782 8.328462 2.219790 8.915162 9.581853 44 H 5.763064 4.862376 7.957548 6.323341 5.492852 45 H 9.226838 9.523373 2.744212 10.598327 10.866462 46 H 7.388139 6.654154 2.668835 8.637150 8.005753 47 H 11.238999 11.163512 4.653922 12.607112 12.542222 48 H 9.807443 8.860914 4.628160 11.031019 10.182008 21 22 23 24 25 21 C 0.000000 22 C 6.865518 0.000000 23 C 5.039698 8.844840 0.000000 24 C 7.830035 2.537056 9.801020 0.000000 25 C 2.089265 7.654202 5.589699 7.958171 0.000000 26 C 8.828238 3.023115 11.092586 1.402941 9.026468 27 C 8.054165 3.775684 9.774040 1.402357 7.837284 28 C 9.880410 4.406548 12.199696 2.424414 9.866527 29 C 9.192571 4.956979 11.008797 2.425292 8.786573 30 C 10.050484 5.215259 12.166935 2.801349 9.761250 31 C 11.283031 6.619916 13.438439 4.229659 10.845633 32 H 4.931812 4.210255 4.841082 5.685582 6.023683 33 H 3.201038 3.813938 6.125396 4.663407 3.870581 34 H 2.644179 4.596069 5.107553 6.057484 4.134338 35 H 6.395207 4.866754 5.723329 4.890143 6.515847 36 H 6.130246 5.780647 4.312096 6.390259 6.560765 37 H 6.992282 4.638783 5.929205 5.349079 7.579738 38 H 3.676361 5.656512 5.115617 5.627963 3.139028 39 H 4.673994 7.271866 3.372217 7.420463 4.258867 40 H 5.013326 8.508731 2.162159 9.982708 6.291547 41 H 5.752986 9.428239 2.144647 9.837495 5.505404 42 H 1.081205 6.932644 5.137907 8.217715 3.149055 43 H 7.602381 1.080611 9.816233 2.947110 8.460882 44 H 3.135036 8.473559 6.176195 8.522522 1.081467 45 H 8.934967 2.724976 11.327721 2.165057 9.358108 46 H 7.495323 4.041726 8.879668 2.146436 7.180189 47 H 10.705650 5.065545 13.183987 3.407476 10.749622 48 H 9.556740 5.899406 11.170586 3.408640 8.933705 26 27 28 29 30 26 C 0.000000 27 C 2.413935 0.000000 28 C 1.384379 2.787934 0.000000 29 C 2.789119 1.385306 2.426782 0.000000 30 C 2.411089 2.410236 1.402394 1.401183 0.000000 31 C 3.716427 3.716583 2.451647 2.451497 1.428310 32 H 6.807173 6.136870 8.074344 7.515863 8.389028 33 H 5.698798 5.031272 6.814578 6.265104 7.064021 34 H 7.050592 6.559779 8.280894 7.866035 8.646645 35 H 6.246654 4.651281 7.182089 5.840781 7.012678 36 H 7.701071 6.335599 8.755814 7.576928 8.706050 37 H 6.540398 5.498503 7.628332 6.752330 7.724952 38 H 6.920631 5.332757 7.785613 6.408450 7.566379 39 H 8.795033 7.042380 9.685371 8.118871 9.388814 40 H 11.139824 10.255471 12.379739 11.587041 12.589821 41 H 11.208037 9.504736 12.145025 10.585473 11.866201 42 H 9.149488 8.598094 10.281332 9.792237 10.579274 43 H 2.914299 4.322713 4.250775 5.322195 5.296493 44 H 9.588282 8.255130 10.316971 9.085206 10.089515 45 H 1.084893 3.404085 2.129684 3.873928 3.387435 46 H 3.392555 1.084068 3.871930 2.146677 3.396501 47 H 2.146219 3.872628 1.084700 3.409383 2.159076 48 H 3.873947 2.147875 3.409583 1.084836 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788878 0.000000 33 H 8.384600 3.255848 0.000000 34 H 10.011105 2.600601 1.779361 0.000000 35 H 8.252833 3.058787 4.262350 4.742009 0.000000 36 H 9.983553 2.497222 4.715088 4.522320 1.776195 37 H 9.031022 2.474086 4.856191 4.871195 1.774233 38 H 8.737511 4.031667 2.595684 3.460982 3.485663 39 H 10.539314 4.316324 4.524817 4.583267 3.537031 40 H 13.948524 4.492398 6.144181 4.648002 6.436536 41 H 13.012230 5.802834 6.595896 6.117745 5.550459 42 H 11.857642 4.892543 3.584097 2.543256 6.828222 43 H 6.630471 5.142415 4.653899 5.377001 5.923096 44 H 11.078210 6.955174 4.764983 5.186559 7.110971 45 H 4.579380 6.841664 5.848987 7.028270 6.731363 46 H 4.595231 5.568289 4.602688 6.094069 3.758646 47 H 2.674668 8.952784 7.674069 9.097187 8.212982 48 H 2.674667 8.043964 6.792520 8.418535 6.038658 36 37 38 39 40 36 H 0.000000 37 H 1.772507 0.000000 38 H 3.982881 4.816820 0.000000 39 H 3.162285 4.703742 2.407294 0.000000 40 H 4.931349 6.133268 6.047459 4.950172 0.000000 41 H 4.514384 6.281997 4.762158 2.498969 4.299207 42 H 6.394218 7.165841 4.506853 5.344689 4.653209 43 H 6.815811 5.598871 6.651292 8.332585 9.348562 44 H 7.244207 8.325929 3.662566 4.640521 7.107196 45 H 8.029949 6.787827 7.412626 9.287619 11.166911 46 H 5.480629 4.843704 4.479006 6.044225 9.511181 47 H 9.752191 8.561525 8.795115 10.734473 13.275170 48 H 7.806890 7.138125 6.532460 8.108519 11.938307 41 42 43 44 45 41 H 0.000000 42 H 6.217970 0.000000 43 H 10.473501 7.596819 0.000000 44 H 5.767174 4.166345 9.282556 0.000000 45 H 11.637652 9.134530 2.246002 10.001169 0.000000 46 H 8.497954 8.098468 4.796178 7.575061 4.297011 47 H 13.189799 11.060042 4.697405 11.205357 2.451773 48 H 10.539424 10.242136 6.345182 9.118978 4.958732 46 47 48 46 H 0.000000 47 H 4.956629 0.000000 48 H 2.479422 4.305230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760578 0.0623100 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 3094.3399360740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000094 0.000505 -0.000148 Rot= 1.000000 0.000148 0.000038 -0.000047 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3545. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3545. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2409 763. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094290 A.U. after 8 cycles NFock= 8 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 -0.000010201 0.000023105 -0.000003197 2 9 -0.000000986 -0.000002488 -0.000002909 3 9 -0.000005734 0.000000407 -0.000001621 4 8 0.000004836 0.000000027 -0.000004314 5 7 -0.000010143 0.000005201 0.000007800 6 7 0.000000002 0.000001195 -0.000001617 7 7 0.000009284 0.000001498 -0.000001636 8 7 0.000009861 -0.000001156 0.000008206 9 7 -0.000005049 0.000001528 0.000002521 10 6 0.000000302 -0.000002800 0.000009860 11 6 0.000003570 -0.000001108 -0.000002678 12 6 0.000003413 -0.000001253 -0.000004888 13 6 -0.000006088 0.000000073 -0.000010086 14 6 -0.000002259 0.000000398 -0.000006909 15 6 0.000001978 -0.000018905 0.000002608 16 6 0.000000983 -0.000002948 0.000007480 17 6 0.000000333 0.000002696 0.000000794 18 6 -0.000008037 0.000015232 0.000002332 19 6 -0.000003552 0.000000129 -0.000002789 20 6 -0.000005418 0.000000119 0.000001014 21 6 -0.000002107 -0.000008040 0.000002051 22 6 0.000011912 -0.000021186 -0.000004675 23 6 0.000010286 0.000003098 0.000000439 24 6 0.000002956 0.000002557 0.000002114 25 6 -0.000006860 -0.000005534 0.000004314 26 6 0.000001998 -0.000001663 -0.000001159 27 6 -0.000000097 0.000002423 -0.000005235 28 6 -0.000004576 -0.000000607 0.000000154 29 6 -0.000000880 0.000000047 0.000001926 30 6 0.000000687 0.000001571 -0.000001140 31 6 0.000004602 0.000002431 -0.000003349 32 1 0.000002112 -0.000002097 -0.000001486 33 1 0.000000405 0.000000826 0.000003525 34 1 0.000000189 -0.000002631 0.000000353 35 1 -0.000000522 0.000001523 -0.000001576 36 1 -0.000000226 0.000001672 -0.000002215 37 1 -0.000000286 0.000000968 -0.000004054 38 1 0.000000753 0.000005043 0.000002307 39 1 0.000000417 0.000002493 0.000002258 40 1 0.000001155 -0.000001874 0.000000533 41 1 -0.000000563 0.000003258 0.000000042 42 1 -0.000001978 -0.000000516 0.000003507 43 1 0.000007091 -0.000004283 -0.000001052 44 1 -0.000000151 0.000000645 0.000005462 45 1 -0.000004642 -0.000007185 -0.000000686 46 1 0.000001349 0.000003570 -0.000000918 47 1 0.000001407 -0.000001155 0.000000524 48 1 -0.000001527 0.000003696 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023105 RMS 0.000005106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014778 RMS 0.000003237 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= -1.66D-06 DEPred=-1.81D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 8.4090D-02 1.0625D-01 Trust test= 9.15D-01 RLast= 3.54D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00128 0.00247 0.00318 0.00502 Eigenvalues --- 0.00538 0.00897 0.01033 0.01323 0.01511 Eigenvalues --- 0.01798 0.01828 0.01875 0.02050 0.02073 Eigenvalues --- 0.02133 0.02142 0.02145 0.02162 0.02178 Eigenvalues --- 0.02182 0.02185 0.02205 0.02211 0.02217 Eigenvalues --- 0.02238 0.02246 0.02268 0.02276 0.02286 Eigenvalues --- 0.02397 0.02477 0.02522 0.02875 0.03875 Eigenvalues --- 0.04582 0.04869 0.04924 0.05416 0.05589 Eigenvalues --- 0.05697 0.05774 0.05832 0.05941 0.06679 Eigenvalues --- 0.06776 0.08121 0.08760 0.09350 0.12425 Eigenvalues --- 0.14554 0.15056 0.15788 0.15966 0.15991 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16059 0.16212 0.16360 0.16461 0.16653 Eigenvalues --- 0.17747 0.18548 0.19228 0.21964 0.22083 Eigenvalues --- 0.22448 0.22815 0.23412 0.23591 0.24034 Eigenvalues --- 0.24200 0.24573 0.24915 0.24956 0.25010 Eigenvalues --- 0.25062 0.25435 0.25686 0.26213 0.26394 Eigenvalues --- 0.26936 0.28125 0.28588 0.29487 0.31110 Eigenvalues --- 0.31974 0.33344 0.33861 0.34418 0.34462 Eigenvalues --- 0.34516 0.34640 0.34799 0.35044 0.35252 Eigenvalues --- 0.35401 0.35408 0.35417 0.35487 0.35499 Eigenvalues --- 0.35581 0.35656 0.35859 0.36019 0.36308 Eigenvalues --- 0.36852 0.40890 0.41751 0.42399 0.42655 Eigenvalues --- 0.42892 0.43738 0.44535 0.45622 0.46408 Eigenvalues --- 0.46616 0.46989 0.47403 0.47647 0.47728 Eigenvalues --- 0.48090 0.48757 0.49123 0.51415 0.52746 Eigenvalues --- 0.53321 0.55292 0.56434 0.57058 0.61351 Eigenvalues --- 0.64396 0.65086 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.52296398D-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. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67748 0.00362 1.18732 -0.39838 -0.04048 RFO-DIIS coefs: -0.42956 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00289792 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000652 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 3.30138 -0.00000 0.00005 -0.00004 0.00001 3.30139 R2 3.23233 0.00000 0.00003 -0.00001 0.00002 3.23235 R3 2.55178 -0.00000 0.00003 -0.00003 -0.00000 2.55178 R4 2.53087 0.00001 -0.00003 0.00004 0.00001 2.53088 R5 2.65395 0.00001 -0.00003 0.00004 0.00001 2.65396 R6 1.84544 0.00000 -0.00001 0.00001 0.00000 1.84544 R7 2.55028 0.00000 -0.00002 0.00002 0.00000 2.55028 R8 2.73657 -0.00000 -0.00001 0.00002 0.00001 2.73658 R9 2.53380 -0.00000 0.00002 -0.00002 -0.00001 2.53379 R10 2.45364 0.00000 -0.00003 0.00002 -0.00001 2.45363 R11 2.60131 -0.00000 -0.00002 0.00001 -0.00001 2.60130 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00001 2.49966 R13 2.50122 -0.00000 -0.00002 0.00003 0.00000 2.50122 R14 2.55600 -0.00000 -0.00000 0.00001 0.00000 2.55600 R15 2.19712 -0.00001 -0.00001 0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00001 -0.00001 -0.00000 2.94788 R17 2.92115 -0.00000 -0.00001 -0.00000 -0.00001 2.92113 R18 2.89769 0.00001 -0.00002 0.00003 0.00002 2.89770 R19 2.89044 0.00000 -0.00001 0.00002 0.00001 2.89045 R20 2.84343 0.00000 -0.00001 0.00001 -0.00001 2.84342 R21 2.06800 -0.00000 0.00002 -0.00002 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63649 0.00000 -0.00003 0.00002 -0.00000 2.63649 R25 2.63856 -0.00000 0.00000 0.00000 0.00001 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 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06552 R29 2.61654 0.00000 0.00000 0.00001 0.00001 2.61656 R30 2.62893 0.00000 -0.00001 0.00001 -0.00000 2.62892 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00001 2.59451 R33 2.77725 -0.00000 -0.00002 -0.00000 -0.00002 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00001 -0.00001 2.62014 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00001 -0.00001 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 2.04206 0.00000 0.00001 0.00000 0.00001 2.04207 R40 2.65117 -0.00001 -0.00002 0.00001 -0.00001 2.65116 R41 2.65007 0.00000 -0.00002 0.00002 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61610 -0.00000 0.00001 -0.00001 0.00000 2.61610 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04859 -0.00000 0.00002 -0.00001 0.00001 2.04860 R47 2.65014 0.00000 -0.00002 0.00002 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64785 0.00000 0.00000 0.00001 0.00001 2.64786 R50 2.05004 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00002 -0.00001 0.00000 2.69912 A1 1.56373 0.00000 -0.00002 0.00002 0.00000 1.56374 A2 1.86927 0.00000 0.00003 -0.00001 0.00002 1.86929 A3 2.09780 -0.00001 -0.00001 -0.00002 -0.00003 2.09778 A4 1.91096 0.00001 -0.00001 0.00002 0.00001 1.91097 A5 2.27372 0.00000 0.00002 -0.00000 0.00002 2.27374 A6 1.95563 -0.00000 0.00001 -0.00001 0.00001 1.95563 A7 1.79353 -0.00001 0.00000 -0.00001 -0.00000 1.79353 A8 1.79146 0.00000 -0.00000 0.00001 0.00001 1.79146 A9 1.87364 -0.00000 0.00001 -0.00002 -0.00000 1.87364 A10 1.90486 -0.00000 0.00001 0.00001 0.00002 1.90488 A11 1.93173 0.00000 0.00001 -0.00001 0.00000 1.93173 A12 1.91965 -0.00000 -0.00000 -0.00001 -0.00002 1.91963 A13 1.90864 0.00000 -0.00005 0.00006 0.00001 1.90865 A14 1.92468 -0.00000 0.00002 -0.00003 -0.00001 1.92467 A15 1.94175 -0.00000 -0.00003 0.00002 -0.00001 1.94175 A16 1.96973 -0.00000 -0.00003 -0.00001 -0.00004 1.96969 A17 1.85525 0.00000 0.00001 0.00001 0.00002 1.85527 A18 1.92037 0.00001 -0.00003 0.00005 0.00002 1.92039 A19 1.90043 -0.00000 0.00003 -0.00004 -0.00001 1.90043 A20 1.87275 -0.00000 0.00005 -0.00003 0.00001 1.87276 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89321 -0.00000 0.00000 -0.00002 -0.00001 1.89320 A23 1.87751 0.00000 0.00002 -0.00001 0.00001 1.87752 A24 1.89622 0.00000 -0.00003 0.00006 0.00004 1.89625 A25 1.94586 -0.00000 -0.00000 -0.00002 -0.00002 1.94584 A26 1.90579 -0.00000 0.00001 -0.00002 -0.00001 1.90578 A27 2.14682 -0.00000 0.00002 -0.00002 0.00000 2.14682 A28 2.10648 0.00000 -0.00001 0.00001 -0.00000 2.10648 A29 2.02988 0.00000 -0.00001 0.00000 -0.00000 2.02987 A30 1.92533 0.00000 -0.00005 0.00005 -0.00000 1.92533 A31 1.93064 -0.00000 0.00002 -0.00001 0.00000 1.93064 A32 1.92003 0.00000 0.00001 -0.00001 0.00000 1.92003 A33 1.89952 0.00000 0.00001 -0.00001 0.00000 1.89953 A34 1.89640 -0.00000 0.00000 -0.00001 -0.00000 1.89640 A35 1.89117 0.00000 0.00001 -0.00001 -0.00001 1.89116 A36 1.98259 0.00000 -0.00000 -0.00000 -0.00001 1.98258 A37 2.10883 0.00000 0.00005 -0.00001 0.00003 2.10886 A38 2.19148 -0.00000 -0.00004 0.00002 -0.00002 2.19146 A39 2.08242 0.00000 -0.00001 0.00002 0.00001 2.08243 A40 2.04282 -0.00000 0.00000 -0.00001 -0.00001 2.04281 A41 2.15795 -0.00000 0.00001 -0.00001 0.00000 2.15795 A42 2.13396 -0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05658 -0.00000 -0.00002 0.00002 -0.00000 2.05657 A44 2.09261 0.00000 0.00003 -0.00002 0.00000 2.09262 A45 2.00044 0.00000 0.00001 0.00000 0.00001 2.00046 A46 2.07758 0.00001 -0.00006 0.00002 -0.00003 2.07754 A47 2.20516 -0.00001 0.00005 -0.00002 0.00002 2.20519 A48 2.04862 -0.00000 0.00001 -0.00001 -0.00000 2.04862 A49 2.11054 -0.00000 0.00000 -0.00002 -0.00002 2.11052 A50 2.12402 0.00000 -0.00001 0.00003 0.00002 2.12404 A51 2.06654 -0.00000 0.00001 -0.00002 -0.00000 2.06654 A52 2.12153 0.00000 0.00001 -0.00001 0.00000 2.12153 A53 2.09512 0.00000 -0.00002 0.00002 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0.00009 D96 -3.14006 0.00000 0.00001 -0.00001 -0.00001 -3.14007 D97 3.14076 -0.00000 0.00000 -0.00001 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00211 0.00000 0.00001 -0.00001 0.00000 -0.00211 D100 3.13804 0.00000 0.00000 0.00001 0.00001 3.13804 D101 3.14159 -0.00000 0.00028 0.00000 0.00028 -3.14132 D102 0.00092 0.00000 0.00065 -0.00001 0.00064 0.00156 D103 -0.00022 0.00000 0.00026 0.00002 0.00028 0.00005 D104 -3.14089 0.00000 0.00063 0.00001 0.00064 -3.14025 D105 -3.14138 0.00000 -0.00024 -0.00000 -0.00024 3.14156 D106 0.00109 0.00000 -0.00016 -0.00001 -0.00017 0.00092 D107 0.00042 -0.00000 -0.00021 -0.00002 -0.00024 0.00019 D108 -3.14029 0.00000 -0.00014 -0.00003 -0.00017 -3.14045 D109 -0.00015 -0.00000 -0.00012 -0.00001 -0.00013 -0.00028 D110 -3.14122 0.00000 0.00005 -0.00001 0.00004 -3.14118 D111 3.14053 -0.00000 -0.00049 0.00001 -0.00048 3.14005 D112 -0.00054 -0.00000 -0.00032 0.00001 -0.00031 -0.00086 D113 -0.00024 0.00000 0.00004 0.00001 0.00004 -0.00020 D114 3.14157 0.00000 0.00010 0.00001 0.00011 -3.14150 D115 3.14046 -0.00000 -0.00004 0.00001 -0.00003 3.14043 D116 -0.00091 -0.00000 0.00003 0.00002 0.00004 -0.00087 D117 0.00033 -0.00000 -0.00006 -0.00001 -0.00007 0.00027 D118 -3.14126 -0.00000 0.00001 0.00000 0.00001 -3.14125 D119 3.14141 -0.00000 -0.00023 -0.00001 -0.00024 3.14117 D120 -0.00019 -0.00000 -0.00016 0.00000 -0.00015 -0.00034 D121 -0.00014 0.00000 0.00010 0.00001 0.00011 -0.00003 D122 3.14146 0.00000 0.00003 -0.00000 0.00003 3.14148 D123 3.14123 -0.00000 0.00004 0.00000 0.00004 3.14127 D124 -0.00036 -0.00000 -0.00004 -0.00000 -0.00004 -0.00040 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.019245 0.000006 NO RMS Displacement 0.002898 0.000004 NO Predicted change in Energy=-8.304764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701646 2.560688 2 9 0 -3.564226 -1.136929 1.727824 3 9 0 -6.998770 -1.092788 -1.444152 4 8 0 -0.864973 0.297374 -1.249630 5 7 0 -2.136122 2.031802 0.743380 6 7 0 1.551050 -1.019684 0.226595 7 7 0 -1.834262 2.740362 -0.364823 8 7 0 -3.515845 3.729719 0.761247 9 7 0 8.660247 0.909820 -1.678038 10 6 0 -1.555054 -0.206677 -0.135136 11 6 0 -0.884041 -1.559939 0.254564 12 6 0 -1.434404 0.798576 1.032939 13 6 0 -3.030028 -0.450386 -0.476261 14 6 0 -0.801497 -2.503921 -0.946118 15 6 0 0.479773 -1.381671 0.864711 16 6 0 -3.962335 -0.899297 0.459570 17 6 0 -3.507964 -0.231465 -1.769786 18 6 0 2.650998 -0.965467 1.052463 19 6 0 -5.296979 -1.122729 0.166346 20 6 0 -4.839041 -0.441773 -2.115257 21 6 0 -3.140230 2.632126 1.398504 22 6 0 2.402168 -1.304580 2.359402 23 6 0 -5.712470 -0.884403 -1.134809 24 6 0 3.947910 -0.566612 0.487835 25 6 0 -2.691537 3.746285 -0.310996 26 6 0 5.110102 -0.514622 1.271948 27 6 0 4.034740 -0.227092 -0.870028 28 6 0 6.322342 -0.135966 0.720949 29 6 0 5.242120 0.153075 -1.432860 30 6 0 6.395358 0.200804 -0.638450 31 6 0 7.643888 0.591683 -1.211569 32 1 0 -1.525245 -2.012255 1.017350 33 1 0 -0.377271 1.029671 1.187382 34 1 0 -1.850589 0.391689 1.954468 35 1 0 -0.146668 -2.085996 -1.712165 36 1 0 -1.792494 -2.664499 -1.378295 37 1 0 -0.401121 -3.471905 -0.634017 38 1 0 -1.066903 1.251219 -1.305167 39 1 0 -2.801908 0.106653 -2.519834 40 1 0 -5.983951 -1.470126 0.928728 41 1 0 -5.197616 -0.268701 -3.123617 42 1 0 -3.552747 2.245689 2.320188 43 1 0 3.084812 -1.344850 3.196128 44 1 0 -2.713050 4.514620 -1.071766 45 1 0 5.074586 -0.772752 2.325087 46 1 0 3.137158 -0.265853 -1.476705 47 1 0 7.214824 -0.099589 1.336359 48 1 0 5.298235 0.413821 -2.484399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430636 0.000000 3 F 8.744291 4.675412 0.000000 4 O 4.596169 4.267133 6.292366 0.000000 5 N 5.057131 3.612405 6.180106 2.931919 0.000000 6 N 2.560026 5.332305 8.711840 3.122666 4.813924 7 N 5.913688 4.733428 6.521513 2.773192 1.349552 8 N 7.137262 4.961943 6.344377 4.780350 2.187893 9 N 9.346048 12.854059 15.788286 9.554498 11.121317 10 C 3.849490 2.893573 5.668576 1.404413 2.473908 11 C 2.830271 3.087527 6.363472 2.390099 3.835004 12 C 3.655064 2.960606 6.377728 2.405323 1.448137 13 C 5.008200 2.369536 4.135264 2.417583 2.906519 14 C 3.917962 4.080601 6.375385 2.818404 5.020798 15 C 1.747022 4.142317 7.832172 3.016284 4.302259 16 C 5.222115 1.350344 3.589085 3.734573 3.465104 17 C 6.249004 3.613352 3.610214 2.745112 3.649703 18 C 2.535371 6.254160 9.968316 4.388217 5.656472 19 C 6.530052 2.332563 2.343222 4.864603 4.502783 20 C 7.395685 4.108244 2.353431 4.133868 4.647166 21 C 5.938942 3.807099 6.069927 4.200057 1.340824 22 C 1.710485 6.002071 10.143447 5.124995 5.859953 23 C 7.489742 3.587951 1.339286 4.990793 4.982180 24 C 3.975881 7.635118 11.128309 5.189325 6.620612 25 C 7.055142 5.363223 6.576696 4.014021 2.087977 26 C 4.698392 8.708562 12.423215 6.535993 7.698794 27 C 4.972878 8.082137 11.082302 4.942302 6.766479 28 C 6.072890 9.987991 13.529790 7.465150 8.731858 29 C 6.289826 9.444880 12.304133 6.111544 7.918591 30 C 6.761418 10.323861 13.480549 7.286650 8.834487 31 C 8.185737 11.715372 14.741064 8.514034 10.076922 32 H 2.767304 2.329895 6.071564 3.302960 4.099102 33 H 3.258560 3.891390 7.434652 2.590972 2.072429 34 H 3.393507 2.307508 6.344923 3.353591 2.058697 35 H 4.382937 4.941048 6.928896 2.531868 5.190751 36 H 4.786454 3.888506 5.438743 3.106371 5.164768 37 H 3.829685 4.586462 7.060134 3.847285 5.932811 38 H 5.193040 4.597707 6.379713 0.976566 2.439074 39 H 6.457721 4.491127 4.495487 2.324116 3.846822 40 H 6.933359 2.569950 2.608217 5.837229 5.206116 41 H 8.351423 5.192135 2.596899 4.754373 5.442309 42 H 5.844513 3.434113 6.098423 4.874799 2.130469 43 H 2.445301 6.812404 11.102899 6.169478 6.684004 44 H 7.989603 6.364135 7.067467 4.607840 3.129215 45 H 4.428877 8.667088 12.652095 7.014423 7.896938 46 H 4.904851 7.479059 10.169657 4.047942 6.165669 47 H 6.771366 10.835924 14.517023 8.492823 9.609092 48 H 7.113988 9.934328 12.432551 6.286759 8.264749 6 7 8 9 10 6 N 0.000000 7 N 5.093923 0.000000 8 N 6.965350 2.252684 0.000000 9 N 7.608633 10.733598 12.734173 0.000000 10 C 3.231054 2.969133 4.488142 10.391318 0.000000 11 C 2.494459 4.447376 5.929891 10.046298 1.559950 12 C 3.587366 2.425728 3.605248 10.452930 1.545798 13 C 4.669516 3.409274 4.386425 11.830341 1.533397 14 C 3.018724 5.376524 7.010067 10.085333 2.550073 15 C 1.298407 4.884431 6.488604 8.867731 2.553591 16 C 5.519618 4.295979 4.660274 12.929495 2.574567 17 C 5.495494 3.688761 4.700763 12.221961 2.546871 18 C 1.376548 5.988274 7.756258 6.861735 4.435880 19 C 6.849069 5.214980 5.203133 14.224527 3.864200 20 C 6.830191 4.713671 5.237028 13.573826 3.841968 21 C 6.059471 2.196950 1.323590 12.315954 3.594946 22 C 2.313965 6.459900 7.932285 7.769688 4.804969 23 C 7.391241 5.363981 5.450716 14.494459 4.329291 24 C 2.453255 6.715402 8.616313 5.392307 5.549799 25 C 6.403359 1.322762 1.352577 11.780380 4.116847 26 C 3.743621 7.842075 9.627160 4.830629 6.819019 27 C 2.828339 6.595923 8.679214 4.831228 5.637933 28 C 4.877559 8.716786 10.570481 3.509217 7.924094 29 C 4.213449 7.609858 9.711253 3.509469 6.929292 30 C 5.070031 8.616895 10.613404 2.590978 7.976743 31 C 6.464325 9.755466 11.759205 1.162665 9.296054 32 H 3.327775 4.959160 6.082626 10.933796 2.142248 33 H 2.973447 2.731049 4.162030 9.481652 2.159811 34 H 4.068005 3.300855 3.916541 11.132890 2.193588 35 H 2.788917 5.287441 7.161820 9.302571 2.828854 36 H 4.057139 5.499218 6.959426 11.051036 2.764545 37 H 3.250387 6.381114 7.969420 10.119184 3.498880 38 H 3.789059 1.921102 4.050969 9.740279 1.932026 39 H 5.268752 3.537914 4.939819 11.521055 2.709170 40 H 7.581037 6.051562 5.758297 15.063596 4.726863 41 H 7.571815 5.289381 5.823048 13.982810 4.712018 42 H 6.410502 3.226016 2.152673 12.920046 4.004184 43 H 3.358018 7.318922 8.674593 7.741221 5.824184 44 H 7.106111 2.102387 2.149532 11.946298 4.950644 45 H 4.108522 8.204253 9.824120 5.631432 7.094031 46 H 2.446473 5.915118 8.076848 5.650421 4.880591 47 H 5.844356 9.635627 11.407963 3.492096 8.893118 48 H 4.842089 7.796018 9.960793 3.492758 7.271288 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.523979 2.526580 0.000000 14 C 1.529559 3.901759 3.066614 0.000000 15 C 1.504676 2.906175 3.870943 2.486000 0.000000 16 C 3.155054 3.098703 1.395169 3.813354 4.486552 17 C 3.570408 3.635369 1.396266 3.628698 4.915852 18 C 3.672403 4.450027 5.905621 4.275616 2.218714 19 C 4.435420 4.400214 2.450317 4.832662 5.824571 20 C 4.744299 4.800121 2.441088 4.681998 6.168744 21 C 4.896162 2.530887 3.609539 6.111130 5.431384 22 C 3.910847 4.571877 6.187033 4.756927 2.436318 23 C 5.069559 5.082657 2.795989 5.174562 6.526043 24 C 4.938509 5.579443 7.045184 5.325999 3.582504 25 C 5.634086 3.474987 4.213543 6.560542 6.142917 26 C 6.169077 6.679235 8.325988 6.619979 4.728378 27 C 5.218774 5.880886 7.079256 5.345927 4.120699 28 C 7.360515 7.819068 9.433928 7.689955 5.975623 29 C 6.581160 7.146524 8.349112 6.619808 5.505835 30 C 7.542370 8.028452 9.449246 7.694473 6.305384 31 C 8.916535 9.353930 10.749840 8.998764 7.715543 32 H 1.094338 2.812342 2.633378 2.149594 2.107376 33 H 2.798758 1.093063 3.463437 4.149465 2.579382 34 H 2.762742 1.089946 2.829948 4.230668 3.124575 35 H 2.165289 4.185047 3.537859 1.091004 2.743864 36 H 2.170614 4.234994 2.692109 1.092994 3.440918 37 H 2.162961 4.699301 4.008193 1.093024 2.718683 38 H 3.220064 2.409706 2.726978 3.781592 3.746023 39 H 3.762051 3.869241 2.130381 3.646001 4.943651 40 H 5.145060 5.084904 3.426299 5.607282 6.464647 41 H 5.629061 5.707697 3.426360 5.391064 7.026963 42 H 5.086414 2.870283 3.919462 6.387247 5.615815 43 H 4.944781 5.449493 7.188725 5.796986 3.496153 44 H 6.481103 4.457993 5.010628 7.275283 6.979278 45 H 6.357041 6.819506 8.581156 6.944500 4.859607 46 H 4.565303 5.322641 6.250530 4.561082 3.713350 47 H 8.300273 8.701029 10.409882 8.674787 6.872198 48 H 7.044018 7.605796 8.610426 6.934426 6.136603 16 17 18 19 20 16 C 0.000000 17 C 2.371177 0.000000 18 C 6.640186 6.814446 0.000000 19 C 1.384621 2.782720 7.998767 0.000000 20 C 2.758202 1.391166 8.149196 2.424690 0.000000 21 C 3.745451 4.286426 6.826474 4.502079 4.968031 22 C 6.654361 7.289132 1.372954 8.007461 8.555824 23 C 2.367538 2.385240 8.645133 1.386519 1.385669 24 C 7.917289 7.797387 1.469651 9.267179 9.165271 25 C 4.877513 4.314756 7.252746 5.542876 5.040532 26 C 9.116855 9.143489 2.509707 10.483295 10.510181 27 C 8.134673 7.596182 2.481112 9.431714 8.963296 28 C 10.316278 10.141391 3.778458 11.674327 11.520159 29 C 9.455727 8.765008 3.760569 10.735816 10.121725 30 C 10.473666 9.977102 4.270785 11.794498 11.349255 31 C 11.820327 11.196115 5.699079 13.126457 12.558192 32 H 2.736640 3.856231 4.305579 3.967548 4.822954 33 H 4.135615 4.487377 3.628938 5.466156 5.742818 34 H 2.891511 4.123746 4.787460 4.167546 5.117437 35 H 4.547967 3.839390 4.089705 5.566183 4.988418 36 H 3.346923 3.002625 5.342276 4.128485 3.842535 37 H 4.527305 4.630648 4.294401 5.488955 5.574128 38 H 4.015289 2.893615 4.928986 5.068977 4.213252 39 H 3.351921 1.084163 6.606431 3.866823 2.148107 40 H 2.152414 3.866105 8.650569 1.083440 3.410891 41 H 3.842239 2.165448 8.917728 3.400455 1.084121 42 H 3.677037 4.781860 7.099655 4.362066 5.343237 43 H 7.572948 8.328543 2.219780 8.915343 9.581952 44 H 5.763350 4.862556 7.957180 6.323710 5.493136 45 H 9.228332 9.524765 2.744174 10.599623 10.867668 46 H 7.386015 6.651671 2.668802 8.635306 8.003652 47 H 11.239981 11.164395 4.653907 12.607972 12.542982 48 H 9.805579 8.858680 4.628142 11.029324 10.180013 21 22 23 24 25 21 C 0.000000 22 C 6.865797 0.000000 23 C 5.039848 8.844965 0.000000 24 C 7.829622 2.537062 9.800863 0.000000 25 C 2.089274 7.654287 5.589989 7.957479 0.000000 26 C 8.830970 3.023160 11.093119 1.402934 9.029210 27 C 8.049942 3.775645 9.772936 1.402357 7.832181 28 C 9.882393 4.406581 12.200029 2.424402 9.868476 29 C 9.188368 4.956949 11.007644 2.425283 8.781381 30 C 10.049276 5.215254 12.166493 2.801329 9.759576 31 C 11.281538 6.619915 13.437895 4.229642 10.843595 32 H 4.931910 4.210283 4.841146 5.685570 6.023747 33 H 3.200997 3.814137 6.125406 4.663119 3.870525 34 H 2.644207 4.596439 5.107462 6.057388 4.134348 35 H 6.395182 4.866707 5.723226 4.890205 6.515761 36 H 6.130355 5.780566 4.312104 6.390291 6.560912 37 H 6.992357 4.638565 5.929282 5.349146 7.579751 38 H 3.676333 5.656468 5.115780 5.627408 3.138975 39 H 4.673955 7.271928 3.372218 7.420203 4.258882 40 H 5.013573 8.508891 2.162165 9.982615 6.291888 41 H 5.753018 9.428322 2.144649 9.837275 5.505577 42 H 1.081206 6.933034 5.137984 8.217446 3.149064 43 H 7.602562 1.080617 9.816374 2.947108 8.460839 44 H 3.135043 8.473575 6.176564 8.521718 1.081467 45 H 8.940635 2.725039 11.328898 2.165037 9.363936 46 H 7.488038 4.041644 8.877804 2.146438 7.171459 47 H 10.709495 5.065598 13.184747 3.407467 10.753629 48 H 9.550157 5.899366 11.168814 3.408636 8.925551 26 27 28 29 30 26 C 0.000000 27 C 2.413946 0.000000 28 C 1.384380 2.787945 0.000000 29 C 2.789127 1.385306 2.426792 0.000000 30 C 2.411086 2.410236 1.402394 1.401186 0.000000 31 C 3.716428 3.716583 2.451648 2.451497 1.428313 32 H 6.807023 6.136974 8.074215 7.515944 8.388997 33 H 5.701163 5.027747 6.816237 6.261920 7.063228 34 H 7.052550 6.557269 8.282319 7.863679 8.646115 35 H 6.245620 4.652837 7.181278 5.842130 7.012876 36 H 7.700103 6.336872 8.755048 7.578093 8.706219 37 H 6.538486 5.501035 7.626886 6.754614 7.725344 38 H 6.922074 5.329307 7.786551 6.405153 7.565264 39 H 8.795652 7.040810 9.685736 8.117269 9.388194 40 H 11.140413 10.254503 12.380146 11.586050 12.589494 41 H 11.208502 9.503515 12.145277 10.584169 11.865645 42 H 9.152217 8.594306 10.283348 9.788467 10.578274 43 H 2.914369 4.322658 4.250826 5.322150 5.296485 44 H 9.591037 8.249680 10.318919 9.079548 10.087610 45 H 1.084894 3.404084 2.129708 3.873938 3.387448 46 H 3.392564 1.084073 3.871945 2.146692 3.396514 47 H 2.146219 3.872639 1.084701 3.409395 2.159081 48 H 3.873957 2.147878 3.409592 1.084837 2.157912 31 32 33 34 35 31 C 0.000000 32 H 9.788850 0.000000 33 H 8.383662 3.255775 0.000000 34 H 10.010439 2.600574 1.779356 0.000000 35 H 8.253080 3.058785 4.262386 4.741990 0.000000 36 H 9.983778 2.497190 4.715129 4.522275 1.776197 37 H 9.031527 2.474115 4.856156 4.871198 1.774230 38 H 8.736225 4.031678 2.595665 3.460950 3.485612 39 H 10.538571 4.316400 4.524851 4.583190 3.536996 40 H 13.948115 4.492418 6.144164 4.647922 6.436419 41 H 13.011549 5.802921 6.595923 6.117650 5.550390 42 H 11.856377 4.892672 3.584075 2.543307 6.828231 43 H 6.630469 5.142483 4.653969 5.377311 5.923099 44 H 11.075881 6.955242 4.764922 5.186568 7.110877 45 H 4.579403 6.841368 5.853703 7.032164 6.729451 46 H 4.595246 5.568504 4.596407 6.089576 3.761898 47 H 2.674675 8.952591 7.677066 9.099733 8.211631 48 H 2.674662 8.044127 6.787681 8.414851 6.040894 36 37 38 39 40 36 H 0.000000 37 H 1.772504 0.000000 38 H 3.983049 4.816805 0.000000 39 H 3.162485 4.703845 2.407425 0.000000 40 H 4.931247 6.133293 6.047592 4.950172 0.000000 41 H 4.514516 6.282116 4.762322 2.498972 4.299214 42 H 6.394311 7.165958 4.506838 5.344628 4.653407 43 H 6.815785 5.598759 6.651162 8.332620 9.348757 44 H 7.244387 8.325937 3.662522 4.640579 7.107598 45 H 8.028109 6.784180 7.415732 9.289014 11.168142 46 H 5.483124 4.848537 4.472702 6.041472 9.509522 47 H 9.750892 8.559061 8.797121 10.735348 13.276001 48 H 7.808838 7.141810 6.527389 8.106043 11.936767 41 42 43 44 45 41 H 0.000000 42 H 6.217939 0.000000 43 H 10.473580 7.597133 0.000000 44 H 5.767436 4.166352 9.282430 0.000000 45 H 11.638753 9.140125 2.246154 10.007107 0.000000 46 H 8.495927 8.091914 4.796076 7.565834 4.296999 47 H 13.190476 11.063853 4.697491 11.209491 2.451807 48 H 10.537425 10.236195 6.345120 9.110037 4.958743 46 47 48 46 H 0.000000 47 H 4.956646 0.000000 48 H 2.479447 4.305240 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760365 0.0623200 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3692270694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000018 0.000172 -0.000035 Rot= 1.000000 0.000086 0.000009 -0.000017 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2413 779. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094297 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 -0.000001731 -0.000013550 -0.000011044 2 9 -0.000000439 -0.000002493 -0.000002493 3 9 -0.000001640 0.000000754 0.000000013 4 8 0.000003764 -0.000000238 -0.000003225 5 7 -0.000002392 -0.000000686 0.000007854 6 7 0.000004857 -0.000007961 -0.000003720 7 7 0.000003800 -0.000002383 -0.000001780 8 7 -0.000001797 -0.000006090 -0.000000315 9 7 -0.000002661 0.000001603 0.000000611 10 6 0.000000235 -0.000002574 0.000006734 11 6 -0.000000044 0.000001705 -0.000002359 12 6 -0.000000587 0.000001106 -0.000002749 13 6 -0.000003219 0.000002334 -0.000011338 14 6 0.000000726 -0.000000830 -0.000004798 15 6 -0.000002072 0.000007788 0.000009536 16 6 -0.000003011 -0.000003432 0.000007323 17 6 0.000001401 0.000001650 0.000002231 18 6 -0.000006330 -0.000004896 -0.000004122 19 6 0.000002501 -0.000000049 0.000001461 20 6 -0.000005011 0.000000287 0.000001944 21 6 0.000003317 -0.000000683 0.000002992 22 6 0.000003878 0.000007815 0.000003475 23 6 0.000004096 0.000003351 -0.000004804 24 6 0.000003639 -0.000001172 0.000000149 25 6 -0.000001873 0.000003810 0.000013555 26 6 0.000002542 -0.000000190 -0.000000968 27 6 -0.000000641 0.000003404 -0.000005971 28 6 -0.000003734 -0.000001706 0.000001845 29 6 -0.000000665 0.000000958 0.000003201 30 6 0.000001376 0.000001488 -0.000003897 31 6 0.000001114 0.000002805 -0.000000097 32 1 0.000001663 -0.000002200 -0.000001657 33 1 -0.000000456 -0.000000570 0.000001257 34 1 0.000000186 -0.000001977 0.000000781 35 1 -0.000000155 0.000002443 -0.000001782 36 1 0.000000071 0.000002655 -0.000001608 37 1 -0.000000640 0.000001081 -0.000003873 38 1 -0.000002095 0.000003417 0.000002318 39 1 0.000001180 0.000002805 0.000001894 40 1 0.000000012 -0.000001822 -0.000000480 41 1 -0.000000719 0.000003198 0.000000145 42 1 -0.000000700 -0.000000284 0.000003509 43 1 0.000002124 -0.000001580 -0.000001553 44 1 -0.000000254 0.000000443 0.000005271 45 1 -0.000000668 -0.000003731 -0.000001409 46 1 0.000000842 0.000001886 -0.000000091 47 1 0.000001120 -0.000001115 -0.000000419 48 1 -0.000000909 0.000003423 -0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013555 RMS 0.000003603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006452 RMS 0.000001651 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= -6.85D-08 DEPred=-8.30D-08 R= 8.25D-01 Trust test= 8.25D-01 RLast= 9.84D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00116 0.00246 0.00323 0.00472 Eigenvalues --- 0.00543 0.00982 0.01082 0.01356 0.01506 Eigenvalues --- 0.01800 0.01883 0.01903 0.02051 0.02073 Eigenvalues --- 0.02134 0.02142 0.02153 0.02169 0.02181 Eigenvalues --- 0.02182 0.02203 0.02212 0.02216 0.02238 Eigenvalues --- 0.02246 0.02268 0.02275 0.02286 0.02379 Eigenvalues --- 0.02476 0.02521 0.02901 0.03451 0.03863 Eigenvalues --- 0.04591 0.04898 0.04917 0.05410 0.05598 Eigenvalues --- 0.05700 0.05778 0.05821 0.05994 0.06727 Eigenvalues --- 0.06802 0.08083 0.08821 0.09331 0.12374 Eigenvalues --- 0.14057 0.15600 0.15797 0.15970 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16061 0.16225 0.16385 0.16590 0.16606 Eigenvalues --- 0.17701 0.18701 0.19241 0.22034 0.22130 Eigenvalues --- 0.22533 0.22829 0.23422 0.23662 0.24004 Eigenvalues --- 0.24221 0.24562 0.24884 0.24969 0.25020 Eigenvalues --- 0.25071 0.25382 0.25716 0.26245 0.26402 Eigenvalues --- 0.26879 0.28002 0.28659 0.29472 0.31068 Eigenvalues --- 0.32012 0.33378 0.33910 0.34436 0.34470 Eigenvalues --- 0.34515 0.34669 0.34791 0.35008 0.35187 Eigenvalues --- 0.35404 0.35409 0.35422 0.35486 0.35495 Eigenvalues --- 0.35566 0.35628 0.35860 0.35959 0.36235 Eigenvalues --- 0.37007 0.40962 0.41745 0.42348 0.42562 Eigenvalues --- 0.42932 0.44063 0.44443 0.45576 0.46445 Eigenvalues --- 0.46690 0.47139 0.47468 0.47647 0.47766 Eigenvalues --- 0.48137 0.48727 0.49100 0.51715 0.53041 Eigenvalues --- 0.53238 0.55659 0.56431 0.57373 0.61488 Eigenvalues --- 0.64493 0.65655 1.26633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.55487985D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74469 0.12997 0.01133 0.22956 -0.24025 RFO-DIIS coefs: 0.12470 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230566 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000411 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 3.30139 -0.00001 0.00002 -0.00008 -0.00006 3.30134 R2 3.23235 0.00000 0.00001 0.00001 0.00003 3.23238 R3 2.55178 -0.00000 0.00000 -0.00002 -0.00001 2.55177 R4 2.53088 0.00000 -0.00001 0.00003 0.00001 2.53090 R5 2.65396 0.00000 -0.00000 0.00004 0.00003 2.65399 R6 1.84544 0.00000 -0.00001 0.00001 0.00001 1.84545 R7 2.55028 0.00000 -0.00000 0.00002 0.00001 2.55029 R8 2.73658 -0.00000 -0.00001 0.00001 0.00000 2.73658 R9 2.53379 -0.00000 0.00001 -0.00002 -0.00001 2.53378 R10 2.45363 0.00000 0.00001 0.00001 0.00001 2.45365 R11 2.60130 -0.00000 -0.00001 -0.00002 -0.00003 2.60127 R12 2.49966 0.00000 0.00000 0.00000 0.00001 2.49966 R13 2.50122 -0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55600 -0.00000 0.00000 -0.00002 -0.00002 2.55598 R15 2.19712 -0.00000 0.00000 -0.00001 -0.00001 2.19711 R16 2.94788 0.00000 0.00001 -0.00003 -0.00003 2.94785 R17 2.92113 0.00000 0.00001 -0.00001 0.00000 2.92114 R18 2.89770 0.00000 0.00000 -0.00000 -0.00000 2.89770 R19 2.89045 0.00000 0.00000 -0.00001 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00001 0.00001 2.84343 R21 2.06800 -0.00000 -0.00000 0.00001 0.00001 2.06801 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00001 0.00001 2.05971 R24 2.63649 0.00001 -0.00000 0.00001 0.00001 2.63650 R25 2.63856 -0.00000 0.00001 -0.00003 -0.00002 2.63854 R26 2.06170 -0.00000 0.00000 -0.00001 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00001 0.00000 2.06546 R28 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06552 R29 2.61656 -0.00000 -0.00001 0.00000 -0.00000 2.61655 R30 2.62892 0.00000 -0.00000 0.00002 0.00001 2.62894 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00001 0.00002 0.00001 2.59452 R33 2.77724 0.00000 -0.00002 0.00002 0.00000 2.77724 R34 2.62014 0.00000 0.00001 -0.00001 0.00000 2.62014 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00000 -0.00002 -0.00001 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00001 -0.00001 0.00000 2.04207 R40 2.65116 -0.00000 -0.00001 0.00001 -0.00001 2.65116 R41 2.65007 0.00000 0.00000 -0.00001 -0.00001 2.65006 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61610 -0.00000 0.00001 -0.00001 -0.00000 2.61610 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61785 -0.00000 -0.00000 0.00001 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00001 0.00001 2.04861 R47 2.65014 0.00000 0.00000 -0.00001 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00001 -0.00001 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00001 0.00001 2.69913 A1 1.56374 0.00000 -0.00000 0.00001 0.00001 1.56375 A2 1.86929 -0.00000 -0.00001 -0.00001 -0.00002 1.86928 A3 2.09778 -0.00000 -0.00000 -0.00002 -0.00002 2.09776 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27374 0.00000 -0.00000 0.00001 0.00001 2.27375 A6 1.95563 -0.00000 -0.00002 0.00001 -0.00001 1.95563 A7 1.79353 -0.00000 -0.00000 -0.00000 -0.00001 1.79352 A8 1.79146 0.00000 -0.00001 0.00002 0.00001 1.79147 A9 1.87364 -0.00000 0.00002 -0.00003 -0.00001 1.87363 A10 1.90488 -0.00000 -0.00001 -0.00002 -0.00003 1.90485 A11 1.93173 0.00000 -0.00001 0.00002 0.00000 1.93174 A12 1.91963 0.00000 -0.00002 0.00005 0.00003 1.91966 A13 1.90865 -0.00000 -0.00001 0.00001 0.00000 1.90865 A14 1.92467 -0.00000 0.00003 -0.00003 -0.00000 1.92467 A15 1.94175 -0.00000 0.00001 -0.00004 -0.00002 1.94172 A16 1.96969 0.00000 -0.00001 0.00001 -0.00000 1.96969 A17 1.85527 0.00000 -0.00002 0.00004 0.00002 1.85529 A18 1.92039 0.00000 -0.00003 0.00004 0.00001 1.92040 A19 1.90043 0.00000 0.00002 -0.00003 -0.00001 1.90042 A20 1.87276 -0.00000 0.00003 -0.00003 -0.00000 1.87276 A21 1.94431 0.00000 -0.00001 0.00000 -0.00001 1.94430 A22 1.89320 -0.00000 0.00001 -0.00001 0.00000 1.89320 A23 1.87752 -0.00000 0.00001 -0.00001 0.00000 1.87752 A24 1.89625 0.00000 -0.00003 0.00002 -0.00001 1.89624 A25 1.94584 -0.00000 0.00002 -0.00000 0.00002 1.94586 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14682 -0.00000 0.00002 -0.00006 -0.00004 2.14679 A28 2.10648 0.00000 -0.00001 0.00003 0.00002 2.10650 A29 2.02987 0.00000 -0.00001 0.00002 0.00002 2.02989 A30 1.92533 -0.00000 -0.00001 -0.00000 -0.00001 1.92532 A31 1.93064 -0.00000 0.00001 -0.00002 -0.00001 1.93063 A32 1.92003 0.00000 -0.00001 0.00001 0.00001 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89640 0.00000 0.00000 0.00001 0.00001 1.89640 A35 1.89116 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00001 1.98259 A37 2.10886 0.00000 0.00003 -0.00000 0.00003 2.10889 A38 2.19146 -0.00000 -0.00004 0.00000 -0.00004 2.19142 A39 2.08243 0.00000 -0.00000 -0.00001 -0.00001 2.08242 A40 2.04281 0.00000 -0.00000 0.00003 0.00002 2.04283 A41 2.15795 -0.00000 0.00000 -0.00002 -0.00002 2.15793 A42 2.13396 -0.00000 0.00000 -0.00001 -0.00001 2.13396 A43 2.05657 -0.00000 -0.00000 0.00000 -0.00000 2.05657 A44 2.09262 0.00000 0.00000 0.00001 0.00001 2.09262 A45 2.00046 0.00000 0.00003 -0.00001 0.00002 2.00047 A46 2.07754 0.00000 0.00001 -0.00005 -0.00004 2.07750 A47 2.20519 -0.00000 -0.00004 0.00006 0.00002 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 A49 2.11052 -0.00000 0.00001 -0.00001 0.00000 2.11053 A50 2.12404 -0.00000 -0.00001 0.00001 -0.00000 2.12404 A51 2.06654 -0.00000 0.00000 -0.00001 -0.00001 2.06653 A52 2.12153 0.00000 0.00000 -0.00001 -0.00000 2.12152 A53 2.09512 0.00000 -0.00000 0.00001 0.00001 2.09513 A54 1.92683 0.00000 0.00001 -0.00001 -0.00000 1.92683 A55 2.14386 0.00000 -0.00001 0.00004 0.00003 2.14389 A56 2.21247 -0.00000 0.00000 -0.00004 -0.00003 2.21244 A57 1.92234 -0.00000 -0.00001 -0.00002 -0.00003 1.92231 A58 2.10619 0.00000 0.00006 -0.00001 0.00004 2.10623 A59 2.25465 -0.00000 -0.00004 0.00003 -0.00001 2.25464 A60 2.06897 -0.00000 0.00000 -0.00002 -0.00001 2.06895 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 -0.00001 0.00002 0.00001 2.12943 A63 2.12511 -0.00000 -0.00005 0.00007 0.00002 2.12513 A64 2.08558 0.00000 0.00001 -0.00005 -0.00004 2.08555 A65 2.07249 0.00000 0.00004 -0.00002 0.00002 2.07251 A66 2.00195 0.00000 0.00001 -0.00001 0.00000 2.00195 A67 2.12298 -0.00000 -0.00001 0.00001 -0.00000 2.12298 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 -0.00001 0.00001 -0.00000 2.10956 A70 2.10205 -0.00000 -0.00006 0.00004 -0.00003 2.10202 A71 2.07157 0.00000 0.00008 -0.00004 0.00003 2.07160 A72 2.11041 -0.00000 -0.00002 0.00001 -0.00002 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09910 0.00000 0.00002 -0.00000 0.00002 2.09912 A75 2.09103 -0.00000 -0.00002 0.00002 -0.00000 2.09103 A76 2.09884 0.00000 0.00002 -0.00001 0.00001 2.09885 A77 2.09332 -0.00000 0.00000 -0.00001 -0.00001 2.09331 A78 2.09017 0.00000 -0.00001 0.00002 0.00001 2.09018 A79 2.10002 -0.00000 0.00001 -0.00001 0.00000 2.10002 A80 2.09300 0.00000 -0.00001 -0.00000 -0.00001 2.09299 A81 2.09271 -0.00000 0.00002 -0.00003 -0.00000 2.09271 A82 2.09461 0.00000 -0.00001 0.00002 0.00001 2.09461 A83 2.09587 -0.00000 -0.00001 0.00001 -0.00000 2.09586 A84 3.14153 0.00000 0.00003 -0.00007 -0.00004 3.14149 A85 3.14163 0.00000 -0.00001 -0.00001 -0.00001 3.14162 D1 0.00692 0.00001 0.00005 0.00009 0.00013 0.00705 D2 3.12436 0.00000 -0.00009 0.00014 0.00006 3.12442 D3 -0.00374 -0.00001 -0.00012 -0.00002 -0.00013 -0.00388 D4 3.14108 -0.00000 -0.00043 -0.00005 -0.00048 3.14060 D5 -2.81060 -0.00000 -0.00003 -0.00010 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0.00025 -3.13748 D24 0.00518 -0.00000 0.00001 -0.00003 -0.00003 0.00515 D25 -3.14130 0.00000 -0.00001 0.00001 0.00000 -3.14130 D26 0.00783 -0.00000 0.00001 -0.00004 -0.00003 0.00780 D27 -3.14151 -0.00000 -0.00000 -0.00004 -0.00005 -3.14155 D28 -0.00824 0.00000 -0.00001 0.00005 0.00004 -0.00820 D29 3.13836 0.00000 0.00000 0.00001 0.00001 3.13837 D30 -0.92403 -0.00000 -0.00002 0.00001 -0.00001 -0.92405 D31 1.24450 -0.00000 -0.00005 0.00004 -0.00002 1.24448 D32 -2.99046 0.00000 -0.00004 0.00003 -0.00001 -2.99047 D33 -2.99456 -0.00000 -0.00001 0.00002 0.00001 -2.99456 D34 -0.82604 -0.00000 -0.00005 0.00005 0.00000 -0.82603 D35 1.22219 0.00000 -0.00003 0.00004 0.00001 1.22220 D36 1.17259 -0.00000 -0.00003 0.00002 -0.00001 1.17258 D37 -2.94207 -0.00000 -0.00006 0.00005 -0.00002 -2.94209 D38 -0.89384 -0.00000 -0.00005 0.00004 -0.00001 -0.89385 D39 1.16667 -0.00000 0.00005 0.00000 0.00005 1.16672 D40 -0.91785 -0.00000 0.00006 -0.00000 0.00006 -0.91779 D41 -3.01888 -0.00000 0.00007 -0.00001 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-3.11726 -0.00000 -0.00001 0.00002 0.00001 -3.11725 D61 1.06334 0.00000 -0.00002 0.00004 0.00002 1.06336 D62 -1.02539 0.00000 -0.00002 0.00003 0.00002 -1.02538 D63 1.91773 0.00000 0.00027 -0.00005 0.00021 1.91794 D64 -1.25107 -0.00000 0.00012 0.00001 0.00013 -1.25094 D65 -2.18526 0.00000 0.00026 -0.00006 0.00019 -2.18507 D66 0.92912 -0.00000 0.00011 -0.00000 0.00011 0.92923 D67 -0.12016 0.00000 0.00028 -0.00009 0.00019 -0.11997 D68 2.99423 -0.00000 0.00013 -0.00003 0.00010 2.99433 D69 -0.00178 -0.00000 0.00005 -0.00005 -0.00001 -0.00179 D70 3.14073 -0.00000 0.00005 -0.00006 -0.00001 3.14072 D71 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13598 D72 -0.00468 -0.00000 0.00000 -0.00002 -0.00001 -0.00469 D73 -3.14147 0.00000 -0.00004 0.00004 0.00000 -3.14147 D74 0.00844 0.00000 -0.00004 0.00005 0.00001 0.00844 D75 0.00385 0.00000 -0.00000 0.00001 0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00001 0.00001 -3.12942 D77 -3.13860 0.00000 -0.00000 0.00001 0.00001 -3.13860 D78 0.00302 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0.00002 0.00001 -3.14006 D97 3.14075 0.00000 0.00001 -0.00002 -0.00001 3.14074 D98 -0.00228 -0.00000 0.00001 -0.00002 -0.00001 -0.00229 D99 -0.00211 0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D100 3.13804 -0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14132 0.00000 0.00022 0.00002 0.00024 -3.14108 D102 0.00156 0.00000 0.00052 0.00002 0.00054 0.00210 D103 0.00005 0.00000 0.00023 -0.00002 0.00021 0.00026 D104 -3.14025 0.00000 0.00053 -0.00002 0.00051 -3.13974 D105 3.14156 -0.00000 -0.00018 -0.00002 -0.00021 3.14136 D106 0.00092 -0.00000 -0.00013 -0.00004 -0.00016 0.00076 D107 0.00019 -0.00000 -0.00020 0.00002 -0.00018 0.00001 D108 -3.14045 0.00000 -0.00014 0.00001 -0.00013 -3.14059 D109 -0.00028 0.00000 -0.00011 0.00001 -0.00010 -0.00038 D110 -3.14118 0.00000 0.00003 0.00001 0.00004 -3.14114 D111 3.14005 -0.00000 -0.00040 0.00001 -0.00039 3.13966 D112 -0.00086 -0.00000 -0.00026 0.00000 -0.00026 -0.00111 D113 -0.00020 0.00000 0.00004 -0.00001 0.00003 -0.00017 D114 -3.14150 0.00000 0.00009 -0.00000 0.00008 -3.14141 D115 3.14043 -0.00000 -0.00002 0.00000 -0.00001 3.14042 D116 -0.00087 0.00000 0.00003 0.00001 0.00004 -0.00083 D117 0.00027 -0.00000 -0.00005 0.00000 -0.00005 0.00022 D118 -3.14125 -0.00000 0.00002 -0.00001 0.00001 -3.14124 D119 3.14117 -0.00000 -0.00019 0.00001 -0.00019 3.14099 D120 -0.00034 -0.00000 -0.00012 -0.00001 -0.00013 -0.00047 D121 -0.00003 0.00000 0.00009 -0.00000 0.00009 0.00005 D122 3.14148 0.00000 0.00002 0.00001 0.00003 3.14151 D123 3.14127 -0.00000 0.00004 -0.00001 0.00003 3.14130 D124 -0.00040 0.00000 -0.00003 0.00001 -0.00003 -0.00043 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.015301 0.000006 NO RMS Displacement 0.002306 0.000004 NO Predicted change in Energy=-1.450346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750635 -1.701381 2.561283 2 9 0 -3.564205 -1.136067 1.728216 3 9 0 -6.998702 -1.092895 -1.443835 4 8 0 -0.864708 0.296602 -1.249758 5 7 0 -2.135805 2.031966 0.742473 6 7 0 1.551033 -1.020020 0.227025 7 7 0 -1.833841 2.740030 -0.366025 8 7 0 -3.515671 3.729770 0.759331 9 7 0 8.659541 0.911313 -1.678027 10 6 0 -1.554910 -0.206928 -0.135083 11 6 0 -0.884080 -1.560106 0.255166 12 6 0 -1.434185 0.798809 1.032570 13 6 0 -3.029898 -0.450590 -0.476169 14 6 0 -0.801632 -2.504548 -0.945158 15 6 0 0.479744 -1.381759 0.865276 16 6 0 -3.962278 -0.898958 0.459860 17 6 0 -3.507766 -0.232197 -1.769797 18 6 0 2.650984 -0.965619 1.052848 19 6 0 -5.296944 -1.122337 0.166704 20 6 0 -4.838870 -0.442488 -2.115204 21 6 0 -3.140048 2.632519 1.397171 22 6 0 2.402176 -1.304310 2.359906 23 6 0 -5.712369 -0.884545 -1.134571 24 6 0 3.947821 -0.566695 0.488091 25 6 0 -2.691202 3.745916 -0.312784 26 6 0 5.110955 -0.518830 1.271062 27 6 0 4.033567 -0.222856 -0.868748 28 6 0 6.323034 -0.139757 0.719997 29 6 0 5.240788 0.157734 -1.431639 30 6 0 6.394947 0.201491 -0.638341 31 6 0 7.643307 0.592813 -1.211539 32 1 0 -1.525350 -2.012069 1.018113 33 1 0 -0.377033 1.029883 1.186907 34 1 0 -1.850400 0.392356 1.954281 35 1 0 -0.146736 -2.086983 -1.711341 36 1 0 -1.792645 -2.665151 -1.377291 37 1 0 -0.401388 -3.472470 -0.632691 38 1 0 -1.066616 1.250430 -1.305734 39 1 0 -2.801643 0.105481 -2.519980 40 1 0 -5.983983 -1.469299 0.929224 41 1 0 -5.197397 -0.269828 -3.123650 42 1 0 -3.552669 2.246527 2.318996 43 1 0 3.084772 -1.343956 3.196702 44 1 0 -2.712667 4.513893 -1.073917 45 1 0 5.076333 -0.780816 2.323279 46 1 0 3.135266 -0.258556 -1.474558 47 1 0 7.216268 -0.106621 1.334501 48 1 0 5.296066 0.421918 -2.482366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430736 0.000000 3 F 8.744337 4.675419 0.000000 4 O 4.596226 4.267101 6.292396 0.000000 5 N 5.057418 3.612263 6.180005 2.931921 0.000000 6 N 2.560010 5.332232 8.711776 3.122528 4.813842 7 N 5.913948 4.733300 6.521409 2.773183 1.349558 8 N 7.137633 4.961599 6.343780 4.780239 2.187888 9 N 9.346054 12.853569 15.787725 9.553670 11.119990 10 C 3.849586 2.893518 5.668566 1.404430 2.473902 11 C 2.830269 3.087517 6.363450 2.390091 3.835005 12 C 3.655318 2.960516 6.377694 2.405314 1.448138 13 C 5.008295 2.369531 4.135255 2.417599 2.906471 14 C 3.917874 4.080623 6.375353 2.818369 5.020765 15 C 1.746992 4.142289 7.832151 3.016259 4.302290 16 C 5.222203 1.350337 3.589086 3.734581 3.464994 17 C 6.249059 3.613346 3.610220 2.745146 3.649687 18 C 2.535360 6.254099 9.968252 4.388084 5.656430 19 C 6.530123 2.332572 2.343220 4.864614 4.502659 20 C 7.395735 4.108248 2.353431 4.133910 4.647128 21 C 5.939297 3.806802 6.069533 4.199989 1.340819 22 C 1.710500 6.002087 10.143454 5.124951 5.860043 23 C 7.489791 3.587955 1.339293 4.990811 4.982082 24 C 3.975882 7.634961 11.128144 5.189011 6.620292 25 C 7.055462 5.362981 6.576315 4.013946 2.087979 26 C 4.698457 8.709097 12.423526 6.536667 7.700747 27 C 4.972806 8.081109 11.081456 4.940456 6.763240 28 C 6.072943 9.988325 13.529940 7.465519 8.733203 29 C 6.289771 9.443861 12.303225 6.109783 7.915405 30 C 6.761419 10.323486 13.480137 7.285978 8.833517 31 C 8.185747 11.714927 14.740557 8.513256 10.075732 32 H 2.767310 2.329927 6.071544 3.302975 4.099128 33 H 3.258887 3.891326 7.434615 2.590920 2.072432 34 H 3.393754 2.307446 6.344933 3.353598 2.058702 35 H 4.382839 4.941042 6.928868 2.531802 5.190697 36 H 4.786386 3.888535 5.438699 3.106335 5.164694 37 H 3.829541 4.586510 7.060090 3.847251 5.932798 38 H 5.193208 4.597627 6.379646 0.976570 2.439081 39 H 6.457759 4.491115 4.495498 2.324158 3.846854 40 H 6.933437 2.569972 2.608206 5.837238 5.205977 41 H 8.351460 5.192137 2.596906 4.754420 5.442288 42 H 5.844921 3.433816 6.098014 4.874766 2.130484 43 H 2.445345 6.812384 11.102886 6.169346 6.683900 44 H 7.989916 6.363891 7.067037 4.607756 3.129218 45 H 4.428967 8.668287 12.652866 7.015938 7.900989 46 H 4.904715 7.477346 10.168302 4.044568 6.160025 47 H 6.771460 10.836668 14.517481 8.493712 9.611728 48 H 7.113912 9.932811 12.431192 6.284120 8.259816 6 7 8 9 10 6 N 0.000000 7 N 5.093825 0.000000 8 N 6.965296 2.252679 0.000000 9 N 7.608558 10.732037 12.732643 0.000000 10 C 3.230963 2.969124 4.488001 10.390676 0.000000 11 C 2.494445 4.447369 5.929776 10.046185 1.559935 12 C 3.587278 2.425723 3.605243 10.451952 1.545799 13 C 4.669439 3.409214 4.386097 11.829718 1.533395 14 C 3.018752 5.376472 7.009852 10.085584 2.550041 15 C 1.298414 4.884458 6.488629 8.867674 2.553579 16 C 5.519552 4.295877 4.659857 12.928958 2.574545 17 C 5.495399 3.688730 4.700397 12.221268 2.546876 18 C 1.376530 5.988213 7.756318 6.861728 4.435802 19 C 6.849007 5.214860 5.202604 14.224002 3.864177 20 C 6.830112 4.713623 5.236558 13.573172 3.841974 21 C 6.059415 2.196951 1.323591 12.314613 3.594847 22 C 2.313968 6.459972 7.932511 7.769717 4.804971 23 C 7.391164 5.363878 5.450161 14.493870 4.329273 24 C 2.453213 6.715025 8.616084 5.392298 5.549579 25 C 6.403287 1.322766 1.352568 11.778719 4.116760 26 C 3.743562 7.844133 9.629702 4.830621 6.819698 27 C 2.828280 6.592261 8.675535 4.831242 5.636453 28 C 4.877487 8.718212 10.572365 3.509207 7.924498 29 C 4.213380 7.606193 9.707491 3.509481 6.927882 30 C 5.069956 8.615759 10.612380 2.590980 7.976234 31 C 6.464248 9.754065 11.757876 1.162662 9.295459 32 H 3.327778 4.959178 6.082521 10.933770 2.142257 33 H 2.973367 2.731024 4.162123 9.480589 2.159804 34 H 4.067919 3.300858 3.916550 11.132019 2.193603 35 H 2.788923 5.287367 7.161603 9.302763 2.828807 36 H 4.057150 5.499122 6.959094 11.051232 2.764500 37 H 3.250472 6.381080 7.969238 10.119818 3.498856 38 H 3.788981 1.921092 4.050863 9.739185 1.932033 39 H 5.268640 3.537939 4.939554 11.520286 2.709184 40 H 7.580989 6.051429 5.757755 15.063129 4.726840 41 H 7.571731 5.289352 5.822587 13.982118 4.712027 42 H 6.410494 3.226027 2.152658 12.918864 4.004121 43 H 3.358017 7.318793 8.674637 7.741270 5.824112 44 H 7.106037 2.102388 2.149526 11.944481 4.950552 45 H 4.108435 8.208485 9.829235 5.631441 7.095511 46 H 2.446428 5.908671 8.070438 5.650452 4.877972 47 H 5.844287 9.638448 11.411540 3.492070 8.894004 48 H 4.842031 7.790258 9.954758 3.492769 7.269186 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523968 2.526577 0.000000 14 C 1.529558 3.901756 3.066572 0.000000 15 C 1.504678 2.906199 3.870935 2.486011 0.000000 16 C 3.155047 3.098655 1.395176 3.813355 4.486537 17 C 3.570372 3.635379 1.396255 3.628605 4.915826 18 C 3.672381 4.449969 5.905554 4.275615 2.218702 19 C 4.435408 4.400163 2.450312 4.832658 5.824554 20 C 4.744269 4.800123 2.441082 4.681922 6.168723 21 C 4.896087 2.530888 3.609307 6.110986 5.431412 22 C 3.910862 4.571936 6.187051 4.756932 2.436322 23 C 5.069530 5.082622 2.795972 5.174518 6.526016 24 C 4.938460 5.579162 7.044987 5.326047 3.582479 25 C 5.634015 3.474983 4.213321 6.560387 6.142945 26 C 6.169015 6.680712 8.326522 6.619168 4.728364 27 C 5.218685 5.878361 7.078031 5.347065 4.120625 28 C 7.360431 7.820041 9.434234 7.689332 5.975593 29 C 6.581056 7.144129 8.347888 6.620819 5.505760 30 C 7.542268 8.027705 9.448768 7.694643 6.305329 31 C 8.916424 9.353039 10.749269 8.998978 7.715487 32 H 1.094342 2.812393 2.633393 2.149589 2.107380 33 H 2.798800 1.093063 3.463426 4.149481 2.579444 34 H 2.762766 1.089949 2.829993 4.230687 3.124579 35 H 2.165278 4.185017 3.537804 1.091003 2.743861 36 H 2.170607 4.234967 2.692043 1.092996 3.440923 37 H 2.162965 4.699318 4.008157 1.093024 2.718708 38 H 3.220069 2.409717 2.726926 3.781547 3.746056 39 H 3.762003 3.869271 2.130371 3.645869 4.943616 40 H 5.145057 5.084846 3.426298 5.607300 6.464636 41 H 5.629025 5.707706 3.426351 5.390970 7.026937 42 H 5.086375 2.870322 3.919270 6.387145 5.615881 43 H 4.944809 5.449393 7.188691 5.797078 3.496162 44 H 6.481023 4.457987 5.010392 7.275105 6.979303 45 H 6.356957 6.822609 8.582362 6.942939 4.859582 46 H 4.565208 5.318232 6.248432 4.563323 3.713247 47 H 8.300193 8.702948 10.410608 8.673731 6.872183 48 H 7.043913 7.602178 8.608587 6.936075 6.136523 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640129 6.814355 0.000000 19 C 1.384620 2.782723 7.998711 0.000000 20 C 2.758212 1.391174 8.149118 2.424692 0.000000 21 C 3.745123 4.286199 6.826507 4.501688 4.967740 22 C 6.654379 7.289122 1.372960 8.007478 8.555823 23 C 2.367539 2.385235 8.645059 1.386521 1.385661 24 C 7.917124 7.797162 1.469652 9.267023 9.165070 25 C 4.877240 4.314516 7.252756 5.542534 5.040230 26 C 9.117352 9.143924 2.509721 10.483711 10.510549 27 C 8.133625 7.594978 2.481081 9.430783 8.962256 28 C 10.316573 10.141610 3.778464 11.674566 11.520334 29 C 9.454670 8.763766 3.760543 10.734854 10.120624 30 C 10.473258 9.976573 4.270776 11.794106 11.348766 31 C 11.819838 11.195478 5.699075 13.125982 12.557596 32 H 2.736655 3.856211 4.305581 3.967549 4.822932 33 H 4.135578 4.487365 3.628896 5.466113 5.742805 34 H 2.891507 4.123795 4.787394 4.167540 5.117482 35 H 4.547953 3.839293 4.089674 5.566169 4.988346 36 H 3.346919 3.002494 5.342267 4.128475 3.842426 37 H 4.527313 4.630547 4.294452 5.488955 5.574036 38 H 4.015228 2.893571 4.928928 5.068903 4.213207 39 H 3.351928 1.084163 6.606322 3.866825 2.148117 40 H 2.152413 3.866107 8.650528 1.083440 3.410889 41 H 3.842248 2.165452 8.917642 3.400458 1.084120 42 H 3.676716 4.781665 7.099741 4.361663 5.342962 43 H 7.572928 8.328487 2.219780 8.915334 9.581915 44 H 5.763068 4.862284 7.957193 6.323347 5.492789 45 H 9.229451 9.525808 2.744169 10.600582 10.868572 46 H 7.384255 6.649642 2.668754 8.633773 8.001944 47 H 11.240670 11.165005 4.653925 12.608565 12.543509 48 H 9.803996 8.856810 4.628116 11.027881 10.178356 21 22 23 24 25 21 C 0.000000 22 C 6.865983 0.000000 23 C 5.039473 8.844966 0.000000 24 C 7.829386 2.537082 9.800681 0.000000 25 C 2.089273 7.654447 5.589629 7.957176 0.000000 26 C 8.833230 3.023250 11.093474 1.402931 9.031627 27 C 8.046633 3.775604 9.771989 1.402351 7.828331 28 C 9.884027 4.406655 12.200207 2.424395 9.870235 29 C 9.185050 4.956925 11.006646 2.425268 8.777435 30 C 10.048350 5.215280 12.166052 2.801318 9.758435 31 C 11.280360 6.619951 13.437359 4.229636 10.842136 32 H 4.931849 4.210320 4.841125 5.685563 6.023694 33 H 3.201079 3.814234 6.125366 4.662807 3.870567 34 H 2.644218 4.596479 5.107473 6.057133 4.134355 35 H 6.395034 4.866681 5.723181 4.890212 6.515595 36 H 6.130126 5.780576 4.312043 6.390314 6.560668 37 H 6.992245 4.638592 5.929229 5.349327 7.579623 38 H 3.676273 5.656513 5.115705 5.627107 3.138898 39 H 4.673811 7.271900 3.372216 7.419944 4.258718 40 H 5.013168 8.508922 2.162165 9.982486 6.291538 41 H 5.752749 9.428311 2.144647 9.837063 5.505286 42 H 1.081206 6.933274 5.137610 8.217285 3.149056 43 H 7.602569 1.080619 9.816348 2.947128 8.460802 44 H 3.135043 8.473738 6.176166 8.521405 1.081468 45 H 8.945247 2.725161 11.329765 2.165018 9.368817 46 H 7.482293 4.041552 8.876267 2.146436 7.164722 47 H 10.712614 5.065707 13.185262 3.407466 10.757023 48 H 9.544924 5.899327 11.167321 3.408627 8.919221 26 27 28 29 30 26 C 0.000000 27 C 2.413949 0.000000 28 C 1.384378 2.787951 0.000000 29 C 2.789120 1.385308 2.426787 0.000000 30 C 2.411082 2.410243 1.402392 1.401185 0.000000 31 C 3.716432 3.716590 2.451655 2.451497 1.428318 32 H 6.806930 6.137026 8.074128 7.515980 8.388968 33 H 5.702947 5.024785 6.817401 6.259181 7.062399 34 H 7.053901 6.555079 8.283213 7.861581 8.645454 35 H 6.244770 4.654016 7.180599 5.843150 7.012992 36 H 7.699361 6.337836 8.754454 7.578972 8.706340 37 H 6.537140 5.503139 7.625916 6.756541 7.725814 38 H 6.923333 5.326669 7.787370 6.402592 7.564431 39 H 8.796077 7.039494 9.685934 8.115905 9.387601 40 H 11.140821 10.253665 12.380392 11.585180 12.589151 41 H 11.208818 9.502499 12.145405 10.583072 11.865131 42 H 9.154438 8.591306 10.284972 9.785459 10.577480 43 H 2.914505 4.322611 4.250941 5.322126 5.296529 44 H 9.593554 8.245639 10.320778 9.075325 10.086385 45 H 1.084894 3.404073 2.129726 3.873930 3.387457 46 H 3.392568 1.084078 3.871957 2.146710 3.396531 47 H 2.146225 3.872647 1.084703 3.409389 2.159075 48 H 3.873951 2.147883 3.409585 1.084839 2.157905 31 32 33 34 35 31 C 0.000000 32 H 9.788822 0.000000 33 H 8.382686 3.255855 0.000000 34 H 10.009650 2.600640 1.779358 0.000000 35 H 8.253234 3.058775 4.262362 4.741980 0.000000 36 H 9.983937 2.497183 4.715119 4.522285 1.776200 37 H 9.032094 2.474109 4.856204 4.871236 1.774235 38 H 8.735222 4.031700 2.595656 3.460969 3.485544 39 H 10.537860 4.316369 4.524850 4.583249 3.536852 40 H 13.947696 4.492428 6.144119 4.647903 6.436426 41 H 13.010918 5.802890 6.595912 6.117700 5.550301 42 H 11.855350 4.892643 3.584203 2.543361 6.828125 43 H 6.630528 5.142553 4.653867 5.377204 5.923143 44 H 11.074295 6.955177 4.764959 5.186574 7.110687 45 H 4.579427 6.841174 5.857403 7.035064 6.727903 46 H 4.595263 5.568622 4.591265 6.085844 3.764405 47 H 2.674676 8.952469 7.679299 9.101515 8.210530 48 H 2.674649 8.044213 6.783601 8.411700 6.042612 36 37 38 39 40 36 H 0.000000 37 H 1.772509 0.000000 38 H 3.982966 4.816773 0.000000 39 H 3.162312 4.703702 2.407409 0.000000 40 H 4.931267 6.133322 6.047517 4.950174 0.000000 41 H 4.514386 6.281997 4.762284 2.498982 4.299213 42 H 6.394122 7.165888 4.506810 5.344512 4.652968 43 H 6.815876 5.598941 6.651075 8.332539 9.348770 44 H 7.244112 8.325784 3.662432 4.640379 7.107226 45 H 8.026693 6.781459 7.418323 9.290058 11.169064 46 H 5.485022 4.852413 4.467813 6.039232 9.508142 47 H 9.749892 8.557305 8.798784 10.735946 13.276587 48 H 7.810314 7.144826 6.523390 8.103977 11.935458 41 42 43 44 45 41 H 0.000000 42 H 6.217681 0.000000 43 H 10.473535 7.597207 0.000000 44 H 5.767085 4.166342 9.282396 0.000000 45 H 11.639573 9.144643 2.246399 10.012163 0.000000 46 H 8.494286 8.086715 4.795969 7.558776 4.296983 47 H 13.190937 11.066911 4.697664 11.213089 2.451844 48 H 10.535773 10.231441 6.345073 9.103175 4.958737 46 47 48 46 H 0.000000 47 H 4.956659 0.000000 48 H 2.479471 4.305230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760335 0.0623286 0.0596360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4112169528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000001 0.000107 -0.000015 Rot= 1.000000 0.000059 0.000007 -0.000013 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2417 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 396. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2100 114. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 7 cycles NFock= 7 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 0.000002189 -0.000003151 0.000002765 2 9 -0.000002222 -0.000003390 0.000001612 3 9 0.000003274 0.000001556 0.000000390 4 8 -0.000003840 -0.000001022 0.000000070 5 7 0.000002676 -0.000004191 0.000001756 6 7 -0.000007191 0.000005035 -0.000000279 7 7 0.000000862 -0.000002154 0.000001006 8 7 -0.000000740 0.000000116 0.000008116 9 7 0.000002244 0.000003746 -0.000003377 10 6 0.000003704 0.000006768 -0.000002097 11 6 0.000001977 -0.000007685 0.000002957 12 6 0.000001611 0.000002014 0.000003774 13 6 -0.000001390 -0.000000875 0.000000746 14 6 0.000000050 -0.000001880 -0.000005335 15 6 0.000000926 0.000000847 -0.000007202 16 6 -0.000003465 -0.000000940 -0.000003400 17 6 -0.000003868 0.000001685 -0.000003442 18 6 0.000003755 -0.000007433 0.000002328 19 6 0.000004522 -0.000000855 0.000004120 20 6 0.000003047 0.000003075 0.000000734 21 6 -0.000004613 0.000001138 0.000003559 22 6 -0.000000485 0.000000683 -0.000005379 23 6 -0.000005411 0.000000758 -0.000002961 24 6 0.000000561 -0.000001424 0.000003500 25 6 0.000000023 0.000000013 0.000006715 26 6 -0.000001473 -0.000001443 0.000000499 27 6 0.000002585 0.000004022 -0.000011869 28 6 0.000001166 -0.000001488 0.000004172 29 6 -0.000003178 0.000001516 -0.000001130 30 6 0.000001359 0.000002975 -0.000006989 31 6 -0.000005483 -0.000000651 0.000006934 32 1 0.000001776 0.000000639 -0.000003557 33 1 -0.000000179 -0.000000984 0.000001686 34 1 0.000001392 -0.000001686 -0.000001374 35 1 0.000000363 0.000001943 -0.000002906 36 1 0.000001490 0.000001684 -0.000001965 37 1 -0.000000686 0.000001493 -0.000003797 38 1 0.000000117 0.000000970 0.000003276 39 1 0.000000721 0.000003182 0.000001356 40 1 -0.000000548 -0.000001731 -0.000000423 41 1 -0.000001365 0.000003107 -0.000000389 42 1 0.000000392 -0.000003364 0.000001961 43 1 0.000001264 -0.000004238 -0.000000804 44 1 0.000000003 0.000000388 0.000005574 45 1 0.000002310 -0.000001959 -0.000000883 46 1 0.000001149 0.000001454 0.000001081 47 1 -0.000000222 -0.000001567 0.000000002 48 1 -0.000001147 0.000003303 -0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011869 RMS 0.000003136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008412 RMS 0.000001676 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= -7.49D-09 DEPred=-1.45D-08 R= 5.17D-01 Trust test= 5.17D-01 RLast= 8.10D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00164 0.00237 0.00316 0.00453 Eigenvalues --- 0.00541 0.00980 0.01101 0.01359 0.01501 Eigenvalues --- 0.01800 0.01887 0.01903 0.02050 0.02073 Eigenvalues --- 0.02133 0.02141 0.02144 0.02178 0.02181 Eigenvalues --- 0.02185 0.02204 0.02214 0.02216 0.02238 Eigenvalues --- 0.02248 0.02269 0.02276 0.02287 0.02448 Eigenvalues --- 0.02492 0.02521 0.02910 0.03649 0.03859 Eigenvalues --- 0.04703 0.04868 0.04928 0.05442 0.05606 Eigenvalues --- 0.05695 0.05771 0.05858 0.06013 0.06732 Eigenvalues --- 0.06817 0.08081 0.09040 0.09315 0.12285 Eigenvalues --- 0.14131 0.15703 0.15847 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16069 0.16230 0.16401 0.16584 0.16654 Eigenvalues --- 0.17628 0.18787 0.19979 0.22034 0.22150 Eigenvalues --- 0.22654 0.22875 0.23415 0.23735 0.23991 Eigenvalues --- 0.24237 0.24563 0.24843 0.24970 0.25019 Eigenvalues --- 0.25078 0.25467 0.25821 0.26280 0.26454 Eigenvalues --- 0.26833 0.27984 0.28690 0.29471 0.30972 Eigenvalues --- 0.32040 0.33442 0.33892 0.34440 0.34474 Eigenvalues --- 0.34512 0.34654 0.34786 0.35099 0.35195 Eigenvalues --- 0.35406 0.35410 0.35434 0.35482 0.35499 Eigenvalues --- 0.35550 0.35621 0.35864 0.35932 0.36195 Eigenvalues --- 0.37141 0.41188 0.41750 0.42297 0.42513 Eigenvalues --- 0.42947 0.44063 0.44644 0.45538 0.46519 Eigenvalues --- 0.46730 0.47232 0.47486 0.47647 0.47803 Eigenvalues --- 0.48205 0.48740 0.49212 0.52116 0.52939 Eigenvalues --- 0.53310 0.55744 0.56393 0.57479 0.61646 Eigenvalues --- 0.64500 0.66175 1.26870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.51530649D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41144 0.80093 -0.20865 -0.00372 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072721 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30134 0.00000 0.00003 0.00002 0.00005 3.30139 R2 3.23238 -0.00000 -0.00001 0.00000 -0.00001 3.23236 R3 2.55177 0.00000 0.00001 0.00001 0.00001 2.55178 R4 2.53090 -0.00000 -0.00000 -0.00000 -0.00001 2.53089 R5 2.65399 -0.00000 -0.00002 -0.00001 -0.00002 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00001 0.00000 -0.00001 2.55029 R8 2.73658 -0.00000 0.00000 -0.00001 -0.00000 2.73658 R9 2.53378 0.00000 0.00000 0.00000 0.00001 2.53379 R10 2.45365 -0.00000 -0.00001 -0.00001 -0.00002 2.45363 R11 2.60127 0.00000 0.00002 0.00001 0.00002 2.60129 R12 2.49966 0.00000 -0.00001 0.00000 -0.00000 2.49966 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00001 2.50122 R14 2.55598 0.00000 0.00001 0.00000 0.00001 2.55599 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94785 0.00001 0.00001 0.00002 0.00003 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 -0.00000 2.92113 R18 2.89770 0.00001 0.00001 0.00001 0.00002 2.89772 R19 2.89045 0.00000 0.00000 0.00001 0.00001 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00001 2.84342 R21 2.06801 -0.00000 -0.00001 -0.00000 -0.00001 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05971 -0.00000 -0.00000 -0.00000 -0.00001 2.05970 R24 2.63650 0.00000 -0.00001 0.00000 -0.00001 2.63649 R25 2.63854 0.00000 0.00001 0.00000 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 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62894 -0.00000 -0.00001 -0.00000 -0.00001 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59452 -0.00000 -0.00001 -0.00001 -0.00001 2.59451 R33 2.77724 0.00000 -0.00001 -0.00000 -0.00001 2.77723 R34 2.62014 0.00000 -0.00000 0.00000 -0.00000 2.62014 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00001 0.00000 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 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65006 0.00001 0.00001 0.00001 0.00002 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61610 -0.00000 0.00000 -0.00000 0.00000 2.61610 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00001 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00001 2.04860 R47 2.65014 0.00001 0.00000 0.00001 0.00001 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00001 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69913 -0.00000 -0.00000 -0.00000 -0.00001 2.69912 A1 1.56375 -0.00000 -0.00001 -0.00000 -0.00001 1.56374 A2 1.86928 -0.00000 0.00001 0.00001 0.00002 1.86929 A3 2.09776 -0.00000 0.00001 -0.00001 -0.00001 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27375 0.00000 -0.00000 0.00002 0.00001 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00001 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00001 0.00001 1.87364 A10 1.90485 0.00000 0.00002 0.00001 0.00003 1.90489 A11 1.93174 -0.00000 -0.00000 -0.00002 -0.00002 1.93171 A12 1.91966 -0.00000 -0.00002 0.00000 -0.00002 1.91964 A13 1.90865 0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00001 -0.00001 0.00000 1.94173 A16 1.96969 -0.00000 -0.00001 0.00001 0.00000 1.96969 A17 1.85529 -0.00000 -0.00001 0.00000 -0.00001 1.85529 A18 1.92040 -0.00000 -0.00000 -0.00001 -0.00001 1.92040 A19 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A20 1.87276 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94430 0.00000 0.00001 0.00001 0.00001 1.94432 A22 1.89320 -0.00000 -0.00000 -0.00001 -0.00002 1.89319 A23 1.87752 -0.00000 -0.00000 0.00001 0.00001 1.87753 A24 1.89624 0.00000 0.00002 0.00001 0.00003 1.89627 A25 1.94586 -0.00000 -0.00002 -0.00001 -0.00003 1.94583 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14679 0.00001 0.00002 0.00002 0.00004 2.14683 A28 2.10650 -0.00001 -0.00001 -0.00001 -0.00003 2.10647 A29 2.02989 -0.00000 -0.00001 -0.00000 -0.00001 2.02988 A30 1.92532 0.00000 0.00001 -0.00000 0.00000 1.92532 A31 1.93063 -0.00000 0.00001 -0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89640 0.00000 -0.00001 0.00000 -0.00000 1.89640 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89116 A36 1.98259 -0.00000 -0.00000 -0.00000 -0.00001 1.98258 A37 2.10889 0.00000 -0.00001 -0.00000 -0.00001 2.10888 A38 2.19142 -0.00000 0.00002 0.00000 0.00002 2.19144 A39 2.08242 0.00000 0.00001 0.00001 0.00001 2.08244 A40 2.04283 -0.00000 -0.00002 -0.00001 -0.00003 2.04281 A41 2.15793 0.00000 0.00001 0.00000 0.00001 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05657 -0.00000 0.00000 -0.00002 -0.00001 2.05656 A44 2.09262 0.00000 -0.00000 0.00001 0.00001 2.09263 A45 2.00047 0.00000 -0.00001 -0.00000 -0.00001 2.00046 A46 2.07750 0.00000 0.00002 0.00000 0.00002 2.07752 A47 2.20521 -0.00000 -0.00001 -0.00000 -0.00001 2.20520 A48 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 -0.00000 -0.00000 -0.00001 2.11052 A50 2.12404 -0.00000 0.00001 0.00000 0.00001 2.12405 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12152 0.00000 0.00000 0.00001 0.00001 2.12153 A53 2.09513 -0.00000 -0.00000 -0.00001 -0.00001 2.09512 A54 1.92683 0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14389 -0.00000 -0.00002 -0.00000 -0.00002 2.14387 A56 2.21244 0.00000 0.00002 -0.00000 0.00002 2.21246 A57 1.92231 0.00000 0.00002 0.00000 0.00002 1.92233 A58 2.10623 -0.00000 -0.00002 0.00000 -0.00002 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06895 0.00000 0.00001 0.00000 0.00001 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 -0.00001 -0.00000 -0.00001 2.12942 A63 2.12513 -0.00000 -0.00001 -0.00001 -0.00002 2.12511 A64 2.08555 0.00000 0.00002 0.00001 0.00002 2.08557 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00195 0.00000 -0.00000 0.00000 0.00000 2.00195 A67 2.12298 -0.00000 0.00000 -0.00000 0.00000 2.12298 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10202 0.00000 0.00001 0.00001 0.00002 2.10204 A71 2.07160 -0.00000 -0.00001 -0.00000 -0.00001 2.07159 A72 2.11039 -0.00000 0.00001 -0.00000 0.00000 2.11039 A73 2.07367 -0.00000 -0.00000 -0.00001 -0.00001 2.07367 A74 2.09912 0.00000 -0.00001 0.00001 0.00000 2.09912 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 -0.00001 -0.00000 -0.00001 2.09884 A77 2.09331 0.00000 0.00001 0.00000 0.00001 2.09332 A78 2.09018 -0.00000 -0.00001 -0.00000 -0.00001 2.09017 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10001 A80 2.09299 0.00000 0.00001 0.00000 0.00001 2.09300 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00001 2.09461 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14149 0.00000 0.00002 0.00002 0.00004 3.14153 A85 3.14162 0.00000 -0.00000 0.00000 0.00000 3.14162 D1 0.00705 -0.00000 -0.00017 0.00022 0.00005 0.00711 D2 3.12442 -0.00000 -0.00009 0.00006 -0.00003 3.12439 D3 -0.00388 -0.00000 0.00016 -0.00024 -0.00008 -0.00396 D4 3.14060 0.00000 0.00021 -0.00007 0.00014 3.14074 D5 -2.81072 0.00000 0.00010 0.00015 0.00025 -2.81047 D6 -0.73068 -0.00000 0.00009 0.00016 0.00025 -0.73042 D7 1.39058 0.00000 0.00010 0.00016 0.00026 1.39084 D8 3.10526 0.00000 0.00015 0.00007 0.00022 3.10548 D9 0.00009 0.00000 -0.00001 0.00003 0.00002 0.00011 D10 -0.98470 -0.00000 0.00003 -0.00008 -0.00006 -0.98476 D11 1.10161 0.00000 0.00005 -0.00007 -0.00003 1.10158 D12 -3.12219 -0.00000 0.00004 -0.00008 -0.00003 -3.12222 D13 2.11188 -0.00000 0.00022 -0.00003 0.00019 2.11207 D14 -2.08499 0.00000 0.00024 -0.00002 0.00022 -2.08477 D15 -0.02560 -0.00000 0.00023 -0.00002 0.00021 -0.02539 D16 -0.00526 -0.00000 -0.00002 0.00002 0.00000 -0.00526 D17 -3.13946 -0.00000 -0.00002 -0.00002 -0.00004 -3.13950 D18 -3.10559 -0.00000 -0.00019 -0.00003 -0.00022 -3.10581 D19 0.04340 -0.00000 -0.00020 -0.00007 -0.00027 0.04313 D20 -0.00810 0.00000 0.00013 -0.00014 -0.00001 -0.00812 D21 -3.12412 0.00000 0.00005 0.00003 0.00008 -3.12405 D22 0.00510 -0.00000 -0.00000 -0.00005 -0.00005 0.00505 D23 -3.13748 -0.00000 -0.00011 0.00002 -0.00009 -3.13757 D24 0.00515 -0.00000 0.00003 -0.00006 -0.00003 0.00512 D25 -3.14130 -0.00000 0.00000 0.00001 0.00002 -3.14129 D26 0.00780 0.00000 0.00003 -0.00005 -0.00002 0.00778 D27 -3.14155 -0.00000 0.00004 -0.00001 0.00003 -3.14153 D28 -0.00820 -0.00000 -0.00004 0.00007 0.00003 -0.00816 D29 3.13837 -0.00000 -0.00001 -0.00000 -0.00001 3.13836 D30 -0.92405 0.00000 -0.00000 0.00003 0.00003 -0.92402 D31 1.24448 0.00000 0.00000 0.00002 0.00002 1.24450 D32 -2.99047 0.00000 -0.00000 0.00003 0.00002 -2.99045 D33 -2.99456 0.00000 -0.00001 0.00000 -0.00001 -2.99457 D34 -0.82603 0.00000 -0.00001 -0.00000 -0.00001 -0.82605 D35 1.22220 0.00000 -0.00002 0.00000 -0.00001 1.22219 D36 1.17258 -0.00000 0.00000 0.00000 0.00000 1.17258 D37 -2.94209 -0.00000 0.00000 -0.00000 0.00000 -2.94208 D38 -0.89385 -0.00000 -0.00000 0.00000 0.00000 -0.89384 D39 1.16672 -0.00000 -0.00004 -0.00007 -0.00011 1.16660 D40 -0.91779 -0.00000 -0.00005 -0.00007 -0.00012 -0.91791 D41 -3.01882 -0.00000 -0.00005 -0.00007 -0.00012 -3.01894 D42 -3.06525 -0.00000 -0.00004 -0.00006 -0.00009 -3.06534 D43 1.13343 -0.00000 -0.00005 -0.00005 -0.00010 1.13333 D44 -0.96760 -0.00000 -0.00004 -0.00005 -0.00010 -0.96770 D45 -0.95882 0.00000 -0.00005 -0.00005 -0.00011 -0.95893 D46 -3.04333 0.00000 -0.00006 -0.00005 -0.00011 -3.04344 D47 1.13883 0.00000 -0.00006 -0.00005 -0.00011 1.13872 D48 -3.09559 -0.00000 -0.00004 -0.00006 -0.00010 -3.09569 D49 0.04999 -0.00000 -0.00004 -0.00007 -0.00012 0.04987 D50 1.12696 -0.00000 -0.00004 -0.00006 -0.00010 1.12686 D51 -2.01064 -0.00000 -0.00005 -0.00007 -0.00012 -2.01076 D52 -0.98605 0.00000 -0.00002 -0.00006 -0.00008 -0.98613 D53 2.15953 0.00000 -0.00002 -0.00007 -0.00009 2.15944 D54 1.12687 -0.00000 -0.00002 0.00001 -0.00000 1.12686 D55 -0.97571 -0.00000 -0.00002 0.00002 -0.00001 -0.97572 D56 -3.06445 -0.00000 -0.00002 0.00002 -0.00000 -3.06445 D57 -1.06927 0.00000 -0.00002 0.00001 -0.00001 -1.06928 D58 3.11134 0.00000 -0.00002 0.00001 -0.00001 3.11133 D59 1.02260 0.00000 -0.00002 0.00001 -0.00001 1.02260 D60 -3.11725 0.00000 -0.00002 0.00001 -0.00001 -3.11726 D61 1.06336 -0.00000 -0.00003 0.00001 -0.00001 1.06334 D62 -1.02538 0.00000 -0.00002 0.00002 -0.00001 -1.02539 D63 1.91794 -0.00000 -0.00010 0.00018 0.00008 1.91802 D64 -1.25094 -0.00000 -0.00002 0.00000 -0.00001 -1.25096 D65 -2.18507 0.00000 -0.00009 0.00018 0.00009 -2.18498 D66 0.92923 -0.00000 -0.00001 -0.00000 -0.00001 0.92922 D67 -0.11997 0.00000 -0.00009 0.00018 0.00009 -0.11988 D68 2.99433 0.00000 -0.00000 -0.00000 -0.00001 2.99432 D69 -0.00179 -0.00000 0.00000 -0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13598 0.00000 0.00001 0.00001 0.00002 3.13600 D72 -0.00469 0.00000 0.00001 0.00001 0.00001 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00844 -0.00000 -0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 -0.00001 -0.00001 -0.00001 0.00384 D76 -3.12942 -0.00000 -0.00001 -0.00001 -0.00002 -3.12944 D77 -3.13860 -0.00000 -0.00001 -0.00000 -0.00001 -3.13861 D78 0.00301 -0.00000 -0.00000 -0.00000 -0.00001 0.00301 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00001 3.13256 D84 -0.00776 0.00000 0.00000 0.00001 0.00001 -0.00775 D85 0.00029 0.00000 -0.00012 0.00021 0.00009 0.00038 D86 3.13868 0.00000 -0.00018 0.00003 -0.00015 3.13853 D87 -3.14023 0.00000 -0.00000 0.00013 0.00013 -3.14010 D88 -0.00183 -0.00000 -0.00005 -0.00005 -0.00011 -0.00194 D89 -3.11809 -0.00000 -0.00119 -0.00005 -0.00125 -3.11933 D90 0.02376 -0.00000 -0.00121 -0.00005 -0.00126 0.02250 D91 0.02239 -0.00000 -0.00132 0.00003 -0.00129 0.02110 D92 -3.11895 -0.00000 -0.00134 0.00004 -0.00130 -3.12025 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 D96 -3.14006 -0.00000 -0.00001 -0.00000 -0.00001 -3.14007 D97 3.14074 0.00000 0.00000 0.00000 0.00001 3.14075 D98 -0.00229 0.00000 0.00001 0.00000 0.00001 -0.00228 D99 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D101 -3.14108 0.00000 -0.00008 0.00001 -0.00007 -3.14115 D102 0.00210 0.00000 -0.00017 0.00001 -0.00016 0.00194 D103 0.00026 0.00000 -0.00006 -0.00000 -0.00006 0.00020 D104 -3.13974 -0.00000 -0.00016 0.00000 -0.00015 -3.13989 D105 3.14136 -0.00000 0.00007 -0.00001 0.00006 3.14141 D106 0.00076 -0.00000 0.00006 -0.00000 0.00005 0.00081 D107 0.00001 -0.00000 0.00005 -0.00000 0.00005 0.00006 D108 -3.14059 -0.00000 0.00004 0.00000 0.00004 -3.14054 D109 -0.00038 0.00000 0.00003 0.00001 0.00004 -0.00034 D110 -3.14114 0.00000 -0.00001 0.00000 -0.00001 -3.14115 D111 3.13966 0.00000 0.00012 0.00000 0.00012 3.13978 D112 -0.00111 0.00000 0.00008 -0.00000 0.00008 -0.00103 D113 -0.00017 0.00000 -0.00001 0.00001 -0.00000 -0.00017 D114 -3.14141 0.00000 -0.00002 0.00001 -0.00002 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00001 -0.00000 -0.00002 -0.00084 D117 0.00022 -0.00000 0.00001 -0.00001 0.00001 0.00022 D118 -3.14124 -0.00000 -0.00000 -0.00001 -0.00001 -3.14125 D119 3.14099 -0.00000 0.00006 -0.00000 0.00005 3.14104 D120 -0.00047 -0.00000 0.00004 -0.00001 0.00003 -0.00044 D121 0.00005 0.00000 -0.00003 -0.00000 -0.00003 0.00003 D122 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14151 D123 3.14130 0.00000 -0.00001 -0.00000 -0.00001 3.14129 D124 -0.00043 0.00000 0.00001 0.00000 0.00001 -0.00042 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004785 0.000006 NO RMS Displacement 0.000727 0.000004 NO Predicted change in Energy=-4.032103D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750685 -1.701599 2.561093 2 9 0 -3.564279 -1.136559 1.728070 3 9 0 -6.998764 -1.092978 -1.443976 4 8 0 -0.864887 0.296796 -1.249741 5 7 0 -2.135906 2.031932 0.742702 6 7 0 1.551004 -1.019853 0.226910 7 7 0 -1.833825 2.740152 -0.365660 8 7 0 -3.515475 3.729975 0.759900 9 7 0 8.659722 0.910927 -1.678044 10 6 0 -1.555007 -0.206876 -0.135096 11 6 0 -0.884082 -1.560065 0.255016 12 6 0 -1.434325 0.798726 1.032676 13 6 0 -3.029997 -0.450591 -0.476182 14 6 0 -0.801589 -2.504393 -0.945401 15 6 0 0.479738 -1.381700 0.865120 16 6 0 -3.962346 -0.899215 0.459749 17 6 0 -3.507899 -0.231953 -1.769767 18 6 0 2.650985 -0.965563 1.052720 19 6 0 -5.297000 -1.122631 0.166557 20 6 0 -4.838984 -0.442264 -2.115208 21 6 0 -3.140039 2.632539 1.397527 22 6 0 2.402192 -1.304394 2.359738 23 6 0 -5.712453 -0.884598 -1.134664 24 6 0 3.947835 -0.566653 0.487993 25 6 0 -2.690991 3.746191 -0.312209 26 6 0 5.110667 -0.517496 1.271329 27 6 0 4.033922 -0.224160 -0.869174 28 6 0 6.322796 -0.138544 0.720290 29 6 0 5.241187 0.156314 -1.432038 30 6 0 6.395055 0.201317 -0.638382 31 6 0 7.643465 0.592518 -1.211541 32 1 0 -1.525315 -2.012132 1.017925 33 1 0 -0.377183 1.029780 1.187117 34 1 0 -1.850600 0.392151 1.954302 35 1 0 -0.146732 -2.086716 -1.711559 36 1 0 -1.792597 -2.665025 -1.377533 37 1 0 -0.401278 -3.472317 -0.633031 38 1 0 -1.066658 1.250664 -1.305498 39 1 0 -2.801798 0.105943 -2.519872 40 1 0 -5.984002 -1.469800 0.929016 41 1 0 -5.197536 -0.269416 -3.123615 42 1 0 -3.552734 2.246409 2.319261 43 1 0 3.084827 -1.344268 3.196495 44 1 0 -2.712331 4.514313 -1.073198 45 1 0 5.075771 -0.778284 2.323836 46 1 0 3.135844 -0.260820 -1.475251 47 1 0 7.215790 -0.104397 1.335087 48 1 0 5.296725 0.419432 -2.483019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430814 0.000000 3 F 8.744425 4.675411 0.000000 4 O 4.596316 4.267152 6.292348 0.000000 5 N 5.057491 3.612552 6.180130 2.931896 0.000000 6 N 2.560020 5.332281 8.711815 3.122593 4.813807 7 N 5.913944 4.733610 6.521675 2.773162 1.349554 8 N 7.137676 4.962145 6.344387 4.780272 2.187889 9 N 9.346039 12.853794 15.787926 9.553993 11.120354 10 C 3.849656 2.893591 5.668583 1.404417 2.473910 11 C 2.830280 3.087508 6.363496 2.390104 3.835016 12 C 3.655401 2.960676 6.377721 2.405332 1.448136 13 C 5.008356 2.369544 4.135262 2.417578 2.906544 14 C 3.917848 4.080548 6.375394 2.818385 5.020791 15 C 1.747018 4.142325 7.832195 3.016290 4.302263 16 C 5.222273 1.350344 3.589087 3.734576 3.465193 17 C 6.249140 3.613358 3.610213 2.745089 3.649663 18 C 2.535365 6.254186 9.968319 4.388193 5.656449 19 C 6.530200 2.332561 2.343223 4.864597 4.502857 20 C 7.395818 4.108249 2.353429 4.133847 4.647142 21 C 5.939392 3.807274 6.069874 4.200005 1.340824 22 C 1.710494 6.002162 10.143516 5.125032 5.860052 23 C 7.489878 3.587950 1.339288 4.990774 4.982201 24 C 3.975879 7.635079 11.128232 5.189177 6.620379 25 C 7.055453 5.363451 6.576881 4.013969 2.087975 26 C 4.698408 8.708992 12.423461 6.536522 7.700121 27 C 4.972846 8.081510 11.081759 4.941108 6.764235 28 C 6.072900 9.988288 13.529928 7.465476 8.732761 29 C 6.289797 9.444260 12.303547 6.110410 7.916372 30 C 6.761408 10.323679 13.480303 7.286264 8.833790 31 C 8.185729 11.715142 14.740753 8.513575 10.076065 32 H 2.767305 2.329873 6.071609 3.302972 4.099149 33 H 3.258885 3.891430 7.434654 2.591022 2.072419 34 H 3.393917 2.307559 6.344879 3.353597 2.058702 35 H 4.382833 4.941000 6.928886 2.531828 5.190710 36 H 4.786360 3.888424 5.438743 3.106342 5.164752 37 H 3.829476 4.586408 7.060149 3.847269 5.932818 38 H 5.193180 4.597769 6.379790 0.976568 2.439015 39 H 6.457829 4.491125 4.495496 2.324066 3.846717 40 H 6.933500 2.569941 2.608223 5.837224 5.206215 41 H 8.351550 5.192140 2.596895 4.754351 5.442259 42 H 5.845055 3.434255 6.098244 4.874760 2.130478 43 H 2.445330 6.812490 11.102969 6.169469 6.684002 44 H 7.989876 6.364375 7.067722 4.607783 3.129213 45 H 4.428901 8.667973 12.652661 7.015530 7.899721 46 H 4.904784 7.477956 10.168763 4.045693 6.161767 47 H 6.771390 10.836498 14.517370 8.493506 9.610882 48 H 7.113953 9.933367 12.431655 6.285020 8.261322 6 7 8 9 10 6 N 0.000000 7 N 5.093706 0.000000 8 N 6.965210 2.252684 0.000000 9 N 7.608590 10.732332 12.732873 0.000000 10 C 3.230988 2.969154 4.488123 10.390903 0.000000 11 C 2.494446 4.447373 5.929896 10.046229 1.559952 12 C 3.587294 2.425712 3.605248 10.452291 1.545797 13 C 4.669472 3.409382 4.386425 11.829952 1.533406 14 C 3.018752 5.376511 7.010034 10.085514 2.550062 15 C 1.298405 4.884369 6.488607 8.867692 2.553592 16 C 5.519583 4.296149 4.660384 12.929168 2.574579 17 C 5.495453 3.688827 4.700654 12.221522 2.546874 18 C 1.376543 5.988126 7.756227 6.861721 4.435863 19 C 6.849041 5.215164 5.203237 14.224205 3.864209 20 C 6.830159 4.713774 5.236937 13.573405 3.841973 21 C 6.059389 2.196954 1.323588 12.314929 3.594932 22 C 2.313967 6.459876 7.932411 7.769686 4.805015 23 C 7.391209 5.364133 5.450722 14.494088 4.329295 24 C 2.453234 6.715004 8.616028 5.392295 5.549680 25 C 6.403151 1.322763 1.352574 11.778918 4.116863 26 C 3.743579 7.843340 9.628754 4.830630 6.819511 27 C 2.828323 6.593264 8.676547 4.831224 5.636958 28 C 4.877513 8.717606 10.571594 3.509220 7.924401 29 C 4.213423 7.607180 9.708491 3.509465 6.928364 30 C 5.069992 8.615947 10.612504 2.590977 7.976428 31 C 6.464284 9.754327 11.758069 1.162664 9.295680 32 H 3.327771 4.959203 6.082690 10.933779 2.142262 33 H 2.973364 2.730988 4.162024 9.480978 2.159822 34 H 4.067991 3.300851 3.916564 11.132383 2.193579 35 H 2.788936 5.287380 7.161735 9.302721 2.828829 36 H 4.057153 5.499229 6.959379 11.051186 2.764524 37 H 3.250458 6.381101 7.969410 10.119615 3.498876 38 H 3.788888 1.921045 4.050871 9.739440 1.932032 39 H 5.268692 3.537889 4.939620 11.520553 2.709152 40 H 7.581010 6.051764 5.758462 15.063309 4.726871 41 H 7.571787 5.289458 5.822899 13.982364 4.712025 42 H 6.410502 3.226024 2.152664 12.919212 4.004171 43 H 3.358020 7.318782 8.674614 7.741220 5.824192 44 H 7.105863 2.102386 2.149529 11.944615 4.950662 45 H 4.108460 8.207028 9.827503 5.631447 7.095074 46 H 2.446467 5.910553 8.072323 5.650429 4.878833 47 H 5.844307 9.637404 11.410229 3.492103 8.893752 48 H 4.842075 7.791899 9.956460 3.492750 7.269886 11 12 13 14 15 11 C 0.000000 12 C 2.543899 0.000000 13 C 2.523993 2.526582 0.000000 14 C 1.529562 3.901761 3.066606 0.000000 15 C 1.504675 2.906195 3.870956 2.486007 0.000000 16 C 3.155052 3.098732 1.395172 3.813323 4.486562 17 C 3.570441 3.635339 1.396264 3.628729 4.915872 18 C 3.672392 4.450042 5.905616 4.275600 2.218710 19 C 4.435428 4.400231 2.450317 4.832642 5.824587 20 C 4.744333 4.800097 2.441087 4.682028 6.168769 21 C 4.896183 2.530899 3.609513 6.111116 5.431424 22 C 3.910859 4.571988 6.187092 4.756906 2.436326 23 C 5.069579 5.082648 2.795984 5.174566 6.526061 24 C 4.938478 5.579299 7.045087 5.326020 3.582488 25 C 5.634094 3.474978 4.213643 6.560531 6.142873 26 C 6.169024 6.680294 8.326386 6.619398 4.728357 27 C 5.218736 5.879205 7.078465 5.346722 4.120667 28 C 7.360454 7.819782 9.434175 7.689514 5.975595 29 C 6.581111 7.144926 8.348323 6.620523 5.505799 30 C 7.542311 8.027984 9.448963 7.694597 6.305350 31 C 8.916471 9.353358 10.749495 8.998924 7.715507 32 H 1.094337 2.812369 2.633408 2.149592 2.107376 33 H 2.798760 1.093063 3.463450 4.149473 2.579385 34 H 2.762767 1.089947 2.829919 4.230682 3.124635 35 H 2.165286 4.185032 3.537836 1.091004 2.743864 36 H 2.170611 4.234977 2.692083 1.092994 3.440919 37 H 2.162968 4.699316 4.008191 1.093024 2.718699 38 H 3.220052 2.409664 2.727038 3.781585 3.745967 39 H 3.762077 3.869176 2.130369 3.646046 4.943657 40 H 5.145057 5.084930 3.426297 5.607248 6.464657 41 H 5.629104 5.707664 3.426361 5.391112 7.026993 42 H 5.086458 2.870321 3.919383 6.387247 5.615917 43 H 4.944806 5.449521 7.188762 5.797019 3.496169 44 H 6.481105 4.457980 5.010749 7.275266 6.979208 45 H 6.356968 6.821686 8.582014 6.943394 4.859576 46 H 4.565267 5.319660 6.249140 4.562646 3.713301 47 H 8.300208 8.702389 10.410414 8.674041 6.872173 48 H 7.043977 7.603355 8.609218 6.935594 6.136569 16 17 18 19 20 16 C 0.000000 17 C 2.371182 0.000000 18 C 6.640193 6.814431 0.000000 19 C 1.384622 2.782721 7.998776 0.000000 20 C 2.758207 1.391168 8.149187 2.424691 0.000000 21 C 3.745517 4.286302 6.826507 4.502119 4.967910 22 C 6.654433 7.289178 1.372953 8.007536 8.555878 23 C 2.367539 2.385237 8.645131 1.386519 1.385667 24 C 7.917219 7.797273 1.469648 9.267114 9.165169 25 C 4.877710 4.314793 7.252611 5.543097 5.040618 26 C 9.117234 9.143823 2.509700 10.483618 10.510464 27 C 8.134005 7.595406 2.481102 9.431123 8.962624 28 C 10.316523 10.141581 3.778448 11.674532 11.520314 29 C 9.455053 8.764207 3.760556 10.735204 10.121011 30 C 10.473434 9.976786 4.270772 11.794275 11.348958 31 C 11.820040 11.195727 5.699067 13.126177 12.557824 32 H 2.736653 3.856281 4.305578 3.967574 4.823008 33 H 4.135635 4.487372 3.628947 5.466170 5.742815 34 H 2.891502 4.123691 4.787537 4.167525 5.117382 35 H 4.547929 3.839399 4.089675 5.566151 4.988425 36 H 3.346865 3.002657 5.342257 4.128442 3.842565 37 H 4.527277 4.630683 4.294401 5.488939 5.574164 38 H 4.015356 2.893675 4.928867 5.069050 4.213322 39 H 3.351919 1.084163 6.606390 3.866824 2.148118 40 H 2.152410 3.866107 8.650581 1.083440 3.410894 41 H 3.842244 2.165452 8.917717 3.400455 1.084122 42 H 3.677025 4.781677 7.099790 4.361999 5.343025 43 H 7.573012 8.328568 2.219776 8.915418 9.581993 44 H 5.763570 4.862631 7.956992 6.323974 5.493277 45 H 9.229139 9.525516 2.744157 10.600321 10.868320 46 H 7.384855 6.650330 2.668781 8.634298 8.002521 47 H 11.240493 11.164851 4.653900 12.608417 12.543376 48 H 9.804546 8.857451 4.628132 11.028382 10.178920 21 22 23 24 25 21 C 0.000000 22 C 6.865976 0.000000 23 C 5.039797 8.845029 0.000000 24 C 7.829434 2.537066 9.800778 0.000000 25 C 2.089273 7.654294 5.590158 7.957069 0.000000 26 C 8.832486 3.023191 11.093399 1.402930 9.030642 27 C 8.047632 3.775622 9.772332 1.402360 7.829326 28 C 9.883461 4.406601 12.200191 2.424393 9.869426 29 C 9.186027 4.956928 11.007005 2.425276 8.778421 30 C 10.048572 5.215251 12.166234 2.801319 9.758522 31 C 11.280643 6.619914 13.437571 4.229631 10.842299 32 H 4.931978 4.210305 4.841187 5.685561 6.023814 33 H 3.201013 3.814228 6.125407 4.662955 3.870474 34 H 2.644237 4.596617 5.107416 6.057327 4.134357 35 H 6.395129 4.866672 5.723211 4.890204 6.515692 36 H 6.130313 5.780550 4.312097 6.390298 6.560923 37 H 6.992370 4.638534 5.929292 5.349239 7.579747 38 H 3.676252 5.656430 5.115851 5.627112 3.138906 39 H 4.673768 7.271944 3.372222 7.420053 4.258809 40 H 5.013662 8.508970 2.162170 9.982563 6.292147 41 H 5.752856 9.428372 2.144647 9.837168 5.505621 42 H 1.081206 6.933324 5.137819 8.217383 3.149060 43 H 7.602647 1.080621 9.816434 2.947108 8.460723 44 H 3.135042 8.473532 6.176790 8.521229 1.081467 45 H 8.943786 2.725088 11.329532 2.165028 9.367080 46 H 7.484056 4.041589 8.876793 2.146437 7.166645 47 H 10.711579 5.065633 13.185137 3.407460 10.755693 48 H 9.546490 5.899339 11.167835 3.408634 8.920949 26 27 28 29 30 26 C 0.000000 27 C 2.413955 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789131 1.385304 2.426796 0.000000 30 C 2.411087 2.410238 1.402396 1.401188 0.000000 31 C 3.716429 3.716582 2.451651 2.451496 1.428313 32 H 6.806939 6.137027 8.074142 7.515985 8.388979 33 H 5.702426 5.025787 6.817084 6.260112 7.062720 34 H 7.053592 6.555872 8.283045 7.862339 8.645765 35 H 6.245024 4.653664 7.180811 5.842858 7.012972 36 H 7.699572 6.337552 8.754631 7.578723 8.706314 37 H 6.537514 5.502480 7.626184 6.755944 7.725656 38 H 6.922845 5.327419 7.787024 6.403322 7.564611 39 H 8.795965 7.039946 9.685899 8.116375 9.387823 40 H 11.140725 10.253970 12.380351 11.585495 12.589298 41 H 11.208753 9.502861 12.145402 10.583460 11.865334 42 H 9.153789 8.592273 10.284493 9.786408 10.577739 43 H 2.914420 4.322624 4.250859 5.322119 5.296481 44 H 9.592456 8.246616 10.319845 9.076309 10.086401 45 H 1.084896 3.404088 2.129718 3.873943 3.387457 46 H 3.392568 1.084075 3.871953 2.146704 3.396525 47 H 2.146219 3.872647 1.084703 3.409400 2.159084 48 H 3.873963 2.147878 3.409597 1.084839 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788833 0.000000 33 H 8.383052 3.255773 0.000000 34 H 10.009995 2.600613 1.779354 0.000000 35 H 8.253210 3.058780 4.262391 4.741992 0.000000 36 H 9.983907 2.497183 4.715125 4.522257 1.776200 37 H 9.031913 2.474116 4.856170 4.871235 1.774234 38 H 8.735459 4.031687 2.595630 3.460911 3.485578 39 H 10.538122 4.316441 4.524820 4.583113 3.537019 40 H 13.947868 4.492429 6.144179 4.647911 6.436377 41 H 13.011160 5.802983 6.595917 6.117588 5.550415 42 H 11.855665 4.892757 3.584140 2.543369 6.828201 43 H 6.630468 5.142531 4.653946 5.377419 5.923107 44 H 11.074391 6.955306 4.764862 5.186574 7.110794 45 H 4.579416 6.841207 5.856273 7.034280 6.728368 46 H 4.595256 5.568611 4.592952 6.087104 3.763647 47 H 2.674680 8.952484 7.678639 9.101067 8.210869 48 H 2.674660 8.044212 6.784958 8.412777 6.042115 36 37 38 39 40 36 H 0.000000 37 H 1.772504 0.000000 38 H 3.983064 4.816793 0.000000 39 H 3.162545 4.703893 2.407447 0.000000 40 H 4.931188 6.133260 6.047665 4.950174 0.000000 41 H 4.514572 6.282171 4.762389 2.498992 4.299217 42 H 6.394259 7.165997 4.506767 5.344408 4.653391 43 H 6.815819 5.598820 6.651048 8.332606 9.348844 44 H 7.244406 8.325921 3.662459 4.640538 7.107904 45 H 8.027104 6.782251 7.417421 9.289750 11.168809 46 H 5.484458 4.851214 4.469275 6.039979 9.508613 47 H 9.750187 8.557809 8.798172 10.735783 13.276435 48 H 7.809895 7.143907 6.524580 8.104672 11.935912 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473616 7.597349 0.000000 44 H 5.767540 4.166346 9.282256 0.000000 45 H 11.639352 9.143297 2.246269 10.010292 0.000000 46 H 8.494845 8.088361 4.796006 7.560733 4.296993 47 H 13.190827 11.065984 4.697550 11.211597 2.451822 48 H 10.536337 10.232920 6.345077 9.104978 4.958750 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479465 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760209 0.0623261 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3806197718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 -0.000055 -0.000007 Rot= 1.000000 -0.000020 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3433 3130. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 6 cycles NFock= 6 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 -0.000003824 0.000004779 -0.000004474 2 9 0.000000770 -0.000001507 -0.000002840 3 9 -0.000000119 0.000000995 0.000000431 4 8 0.000005097 0.000000462 -0.000000452 5 7 0.000000788 -0.000002230 0.000005400 6 7 0.000004533 0.000002627 -0.000002776 7 7 0.000004129 0.000002468 0.000004528 8 7 0.000002961 0.000001048 0.000004850 9 7 0.000000073 0.000002476 -0.000000503 10 6 -0.000001820 -0.000002669 0.000003100 11 6 -0.000001121 0.000000062 -0.000002765 12 6 -0.000001317 -0.000000995 0.000000859 13 6 -0.000001080 0.000001684 -0.000005682 14 6 0.000000474 0.000000377 -0.000004087 15 6 0.000000584 -0.000008905 0.000004078 16 6 -0.000002813 -0.000002606 0.000004710 17 6 0.000001361 0.000001594 0.000002415 18 6 -0.000006032 0.000002510 -0.000003629 19 6 0.000003728 -0.000000340 0.000002284 20 6 -0.000003176 0.000001320 0.000001182 21 6 -0.000000722 -0.000004109 0.000001302 22 6 0.000004035 -0.000009129 0.000000087 23 6 0.000000592 0.000002276 -0.000004517 24 6 0.000001297 0.000000699 -0.000001284 25 6 -0.000007617 -0.000001304 0.000004581 26 6 0.000002608 -0.000001150 -0.000000308 27 6 -0.000000697 0.000002364 -0.000002099 28 6 -0.000000608 -0.000000892 0.000001140 29 6 -0.000000305 0.000001377 0.000000497 30 6 0.000000485 0.000001347 -0.000002249 31 6 -0.000001595 0.000001733 0.000000949 32 1 0.000000584 -0.000001022 -0.000001818 33 1 0.000000225 -0.000002040 0.000001019 34 1 0.000000347 -0.000002324 0.000001138 35 1 -0.000000191 0.000002060 -0.000002092 36 1 0.000000036 0.000002071 -0.000002408 37 1 -0.000000330 0.000001179 -0.000003470 38 1 -0.000001974 0.000002608 0.000001087 39 1 -0.000000017 0.000002461 0.000000852 40 1 -0.000000483 -0.000001645 -0.000001140 41 1 -0.000000477 0.000003202 0.000000331 42 1 0.000000397 -0.000001666 0.000003403 43 1 0.000000032 -0.000003767 -0.000002706 44 1 0.000000153 0.000000868 0.000005517 45 1 0.000000851 -0.000002111 -0.000002336 46 1 0.000000183 0.000001569 -0.000000471 47 1 0.000000440 -0.000000997 -0.000001128 48 1 -0.000000441 0.000003190 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009129 RMS 0.000002647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004176 RMS 0.000001030 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= -2.10D-09 DEPred=-4.03D-09 R= 5.21D-01 Trust test= 5.21D-01 RLast= 2.72D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00165 0.00279 0.00372 0.00494 Eigenvalues --- 0.00538 0.00997 0.01230 0.01384 0.01500 Eigenvalues --- 0.01799 0.01884 0.01914 0.02046 0.02073 Eigenvalues --- 0.02126 0.02135 0.02144 0.02179 0.02183 Eigenvalues --- 0.02187 0.02204 0.02212 0.02216 0.02238 Eigenvalues --- 0.02249 0.02269 0.02276 0.02287 0.02479 Eigenvalues --- 0.02519 0.02549 0.02914 0.03847 0.04477 Eigenvalues --- 0.04746 0.04910 0.04968 0.05460 0.05623 Eigenvalues --- 0.05694 0.05859 0.05965 0.06073 0.06801 Eigenvalues --- 0.06933 0.08094 0.09018 0.09313 0.12266 Eigenvalues --- 0.14322 0.15732 0.15853 0.15977 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16013 Eigenvalues --- 0.16077 0.16205 0.16335 0.16590 0.16653 Eigenvalues --- 0.17606 0.18786 0.20168 0.22041 0.22252 Eigenvalues --- 0.22793 0.22855 0.23450 0.23730 0.24163 Eigenvalues --- 0.24271 0.24559 0.24825 0.24970 0.25019 Eigenvalues --- 0.25042 0.25467 0.25780 0.26073 0.26665 Eigenvalues --- 0.27202 0.28011 0.28700 0.29476 0.30928 Eigenvalues --- 0.32037 0.33494 0.33804 0.34443 0.34470 Eigenvalues --- 0.34508 0.34632 0.34789 0.35158 0.35241 Eigenvalues --- 0.35406 0.35414 0.35427 0.35482 0.35502 Eigenvalues --- 0.35556 0.35630 0.35864 0.35998 0.36177 Eigenvalues --- 0.37076 0.41179 0.41703 0.42273 0.42563 Eigenvalues --- 0.42961 0.44100 0.44882 0.45612 0.46551 Eigenvalues --- 0.46694 0.47203 0.47473 0.47646 0.47847 Eigenvalues --- 0.48235 0.48765 0.49494 0.52030 0.52438 Eigenvalues --- 0.53294 0.55410 0.55833 0.57276 0.61711 Eigenvalues --- 0.64548 0.65730 1.26835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.40416626D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21033 0.55354 0.23268 0.00345 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30139 -0.00000 -0.00003 0.00001 -0.00002 3.30136 R2 3.23236 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55178 -0.00000 -0.00001 0.00000 -0.00001 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65396 0.00000 0.00001 -0.00000 0.00001 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00001 -0.00000 0.00001 2.45364 R11 2.60129 -0.00000 -0.00001 0.00000 -0.00001 2.60128 R12 2.49966 0.00000 0.00000 0.00000 0.00000 2.49966 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00002 0.00001 -0.00001 2.94787 R17 2.92113 0.00000 0.00000 0.00000 0.00001 2.92114 R18 2.89772 0.00000 -0.00002 0.00001 -0.00001 2.89771 R19 2.89045 0.00000 -0.00001 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00001 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63649 0.00000 0.00000 0.00000 0.00001 2.63650 R25 2.63856 -0.00000 -0.00001 0.00000 -0.00001 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00001 2.61655 R30 2.62893 0.00000 0.00001 -0.00000 0.00001 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00001 -0.00000 0.00000 2.59451 R33 2.77723 0.00000 0.00001 0.00000 0.00001 2.77724 R34 2.62014 0.00000 0.00000 0.00000 0.00001 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61853 -0.00000 -0.00001 -0.00000 -0.00001 2.61853 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 -0.00001 0.00001 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61610 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61785 -0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00001 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00001 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00001 -0.00000 -0.00001 1.86928 A3 2.09775 0.00000 0.00001 -0.00000 0.00001 2.09776 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00001 0.00001 -0.00001 2.27375 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00001 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87364 -0.00000 -0.00001 -0.00000 -0.00001 1.87363 A10 1.90489 0.00000 -0.00002 0.00000 -0.00002 1.90487 A11 1.93171 0.00000 0.00002 -0.00001 0.00001 1.93172 A12 1.91964 -0.00000 0.00001 0.00000 0.00001 1.91965 A13 1.90865 0.00000 -0.00000 0.00001 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 0.00000 0.00001 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 -0.00001 -0.00001 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85528 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90042 0.00000 -0.00000 0.00001 0.00000 1.90042 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94432 0.00000 -0.00001 0.00000 -0.00001 1.94431 A22 1.89319 0.00000 0.00001 -0.00000 0.00001 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89627 -0.00000 -0.00002 0.00000 -0.00001 1.89625 A25 1.94583 -0.00000 0.00002 -0.00000 0.00002 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14683 -0.00000 -0.00002 0.00001 -0.00002 2.14681 A28 2.10647 0.00000 0.00002 -0.00001 0.00001 2.10649 A29 2.02988 0.00000 0.00001 -0.00000 0.00001 2.02988 A30 1.92532 -0.00000 -0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89640 0.00000 -0.00000 0.00000 0.00000 1.89640 A35 1.89116 0.00000 0.00000 0.00000 0.00000 1.89116 A36 1.98258 0.00000 0.00001 -0.00000 0.00000 1.98258 A37 2.10888 -0.00000 0.00000 0.00000 0.00001 2.10889 A38 2.19144 -0.00000 -0.00001 -0.00000 -0.00001 2.19143 A39 2.08244 -0.00000 -0.00001 0.00001 -0.00001 2.08243 A40 2.04281 0.00000 0.00001 -0.00000 0.00001 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00001 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00001 -0.00001 0.00000 2.05656 A44 2.09263 0.00000 -0.00001 0.00001 -0.00000 2.09263 A45 2.00046 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 -0.00001 0.00001 0.00000 2.07752 A47 2.20520 -0.00000 0.00000 -0.00001 -0.00001 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11052 0.00000 0.00001 0.00000 0.00001 2.11053 A50 2.12405 -0.00000 -0.00001 -0.00000 -0.00001 2.12404 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00001 -0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14387 0.00000 0.00001 -0.00000 0.00000 2.14388 A56 2.21246 -0.00000 -0.00001 -0.00000 -0.00001 2.21245 A57 1.92233 -0.00000 -0.00001 -0.00000 -0.00001 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00001 -0.00000 -0.00001 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12511 0.00000 0.00001 -0.00001 0.00000 2.12511 A64 2.08557 -0.00000 -0.00001 0.00001 -0.00000 2.08557 A65 2.07251 -0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 -0.00000 0.00000 0.00000 2.00195 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 -0.00001 0.00000 -0.00000 2.10203 A71 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 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D115 3.14042 0.00000 0.00000 0.00000 0.00001 3.14042 D116 -0.00084 0.00000 0.00000 0.00000 0.00001 -0.00084 D117 0.00022 0.00000 0.00001 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00001 -0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000809 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.764441D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750663 -1.701280 2.561147 2 9 0 -3.564279 -1.136496 1.728051 3 9 0 -6.998695 -1.092983 -1.444073 4 8 0 -0.864833 0.296913 -1.249660 5 7 0 -2.136011 2.031927 0.742814 6 7 0 1.551049 -1.019851 0.226897 7 7 0 -1.834011 2.740190 -0.365546 8 7 0 -3.515816 3.729782 0.759985 9 7 0 8.659834 0.910610 -1.678133 10 6 0 -1.554989 -0.206816 -0.135056 11 6 0 -0.884047 -1.560004 0.255017 12 6 0 -1.434350 0.798758 1.032746 13 6 0 -3.029963 -0.450543 -0.476194 14 6 0 -0.801534 -2.504295 -0.945426 15 6 0 0.479768 -1.381625 0.865131 16 6 0 -3.962329 -0.899169 0.459724 17 6 0 -3.507829 -0.231927 -1.769791 18 6 0 2.651012 -0.965491 1.052720 19 6 0 -5.296969 -1.122602 0.166499 20 6 0 -4.838906 -0.442256 -2.115265 21 6 0 -3.140245 2.632391 1.397613 22 6 0 2.402198 -1.304196 2.359770 23 6 0 -5.712392 -0.884585 -1.134738 24 6 0 3.947884 -0.566659 0.487977 25 6 0 -2.691332 3.746100 -0.312120 26 6 0 5.110720 -0.517515 1.271312 27 6 0 4.033984 -0.224233 -0.869204 28 6 0 6.322864 -0.138638 0.720257 29 6 0 5.241268 0.156160 -1.432086 30 6 0 6.395137 0.201153 -0.638432 31 6 0 7.643562 0.592273 -1.211612 32 1 0 -1.525277 -2.012101 1.017913 33 1 0 -0.377216 1.029863 1.187164 34 1 0 -1.850581 0.392143 1.954375 35 1 0 -0.146662 -2.086597 -1.711559 36 1 0 -1.792535 -2.664909 -1.377580 37 1 0 -0.401232 -3.472228 -0.633075 38 1 0 -1.066733 1.250753 -1.305453 39 1 0 -2.801714 0.105963 -2.519886 40 1 0 -5.983994 -1.469771 0.928938 41 1 0 -5.197432 -0.269424 -3.123683 42 1 0 -3.552893 2.246221 2.319350 43 1 0 3.084816 -1.343988 3.196542 44 1 0 -2.712759 4.514220 -1.073108 45 1 0 5.075809 -0.778258 2.323829 46 1 0 3.135908 -0.260888 -1.475285 47 1 0 7.215862 -0.104500 1.335049 48 1 0 5.296819 0.419224 -2.483080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430774 0.000000 3 F 8.744390 4.675412 0.000000 4 O 4.596178 4.267134 6.292366 0.000000 5 N 5.057278 3.612416 6.180067 2.931914 0.000000 6 N 2.560018 5.332322 8.711809 3.122591 4.813931 7 N 5.913774 4.733463 6.521533 2.773186 1.349556 8 N 7.137469 4.961871 6.344082 4.780269 2.187891 9 N 9.346039 12.853858 15.787928 9.554030 11.120638 10 C 3.849541 2.893565 5.668575 1.404422 2.473907 11 C 2.830278 3.087529 6.363484 2.390097 3.835014 12 C 3.655199 2.960618 6.377715 2.405322 1.448135 13 C 5.008284 2.369540 4.135257 2.417587 2.906508 14 C 3.917934 4.080578 6.375362 2.818392 5.020786 15 C 1.747007 4.142347 7.832187 3.016253 4.302279 16 C 5.222226 1.350340 3.589085 3.734580 3.465098 17 C 6.249062 3.613354 3.610214 2.745112 3.649672 18 C 2.535363 6.254212 9.968304 4.388141 5.656514 19 C 6.530166 2.332564 2.343222 4.864603 4.502760 20 C 7.395759 4.108250 2.353429 4.133872 4.647132 21 C 5.939165 3.807034 6.069697 4.200002 1.340823 22 C 1.710496 6.002170 10.143501 5.124941 5.860000 23 C 7.489835 3.587953 1.339288 4.990789 4.982142 24 C 3.975880 7.635122 11.128226 5.189160 6.620526 25 C 7.055277 5.363215 6.576580 4.013971 2.087978 26 C 4.698412 8.709039 12.423462 6.536500 7.700265 27 C 4.972844 8.081557 11.081751 4.941128 6.764444 28 C 6.072903 9.988342 13.529931 7.465471 8.732951 29 C 6.289796 9.444315 12.303543 6.110446 7.916624 30 C 6.761408 10.323735 13.480303 7.286283 8.834028 31 C 8.185729 11.715203 14.740754 8.513605 10.076331 32 H 2.767324 2.329917 6.071611 3.302971 4.099126 33 H 3.258693 3.891406 7.434639 2.590964 2.072423 34 H 3.393679 2.307536 6.344929 3.353596 2.058699 35 H 4.382885 4.941024 6.928864 2.531845 5.190732 36 H 4.786439 3.888453 5.438701 3.106346 5.164718 37 H 3.829644 4.586440 7.060102 3.847276 5.932812 38 H 5.193074 4.597699 6.379693 0.976568 2.439054 39 H 6.457740 4.491122 4.495496 2.324101 3.846779 40 H 6.933492 2.569956 2.608212 5.837232 5.206103 41 H 8.351488 5.192141 2.596899 4.754379 5.442272 42 H 5.844811 3.434026 6.098130 4.874762 2.130480 43 H 2.445334 6.812488 11.102950 6.169360 6.683908 44 H 7.989715 6.364131 7.067360 4.607785 3.129215 45 H 4.428903 8.668011 12.652659 7.015486 7.899816 46 H 4.904784 7.478005 10.168752 4.045736 6.161988 47 H 6.771397 10.836554 14.517377 8.493496 9.611066 48 H 7.113951 9.933426 12.431651 6.285080 8.261608 6 7 8 9 10 6 N 0.000000 7 N 5.093871 0.000000 8 N 6.965365 2.252683 0.000000 9 N 7.608589 10.732708 12.733365 0.000000 10 C 3.231023 2.969145 4.488067 10.390974 0.000000 11 C 2.494445 4.447381 5.929843 10.046227 1.559948 12 C 3.587386 2.425718 3.605246 10.452460 1.545800 13 C 4.669488 3.409299 4.386264 11.829993 1.533403 14 C 3.018703 5.376513 7.009955 10.085431 2.550059 15 C 1.298410 4.884414 6.488623 8.867695 2.553584 16 C 5.519611 4.296015 4.660120 12.929220 2.574568 17 C 5.495438 3.688774 4.700529 12.221531 2.546875 18 C 1.376539 5.988237 7.756355 6.861724 4.435860 19 C 6.849056 5.215008 5.202919 14.224239 3.864196 20 C 6.830144 4.713690 5.236748 13.573404 3.841974 21 C 6.059513 2.196952 1.323590 12.315300 3.594887 22 C 2.313969 6.459866 7.932410 7.769687 4.804969 23 C 7.391206 5.363999 5.450441 14.494097 4.329287 24 C 2.453235 6.715211 8.616275 5.392294 5.549709 25 C 6.403329 1.322765 1.352571 11.779429 4.116816 26 C 3.743581 7.843547 9.629024 4.830629 6.819537 27 C 2.828323 6.593545 8.676864 4.831223 5.637012 28 C 4.877515 8.717868 10.571938 3.509220 7.924442 29 C 4.213423 7.607515 9.708886 3.509463 6.928431 30 C 5.069992 8.616266 10.612906 2.590977 7.976486 31 C 6.464284 9.754679 11.758524 1.162664 9.295745 32 H 3.327770 4.959187 6.082597 10.933772 2.142259 33 H 2.973491 2.731003 4.162073 9.481161 2.159813 34 H 4.068046 3.300853 3.916556 11.132508 2.193593 35 H 2.788868 5.287416 7.161703 9.302620 2.828837 36 H 4.057107 5.499184 6.959235 11.051094 2.764509 37 H 3.250402 6.381110 7.969329 10.119502 3.498870 38 H 3.789000 1.921084 4.050880 9.739645 1.932027 39 H 5.268664 3.537906 4.939591 11.520550 2.709163 40 H 7.581040 6.051596 5.758108 15.063357 4.726862 41 H 7.571759 5.289395 5.822745 13.982343 4.712027 42 H 6.410601 3.226024 2.152661 12.919536 4.004138 43 H 3.358020 7.318732 8.674577 7.741220 5.824131 44 H 7.106055 2.102386 2.149529 11.945206 4.950612 45 H 4.108458 8.207181 9.827718 5.631448 7.095079 46 H 2.446471 5.910844 8.072627 5.650426 4.878899 47 H 5.844311 9.637659 11.410579 3.492102 8.893790 48 H 4.842076 7.792276 9.956897 3.492745 7.269967 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523990 2.526586 0.000000 14 C 1.529561 3.901767 3.066589 0.000000 15 C 1.504677 2.906203 3.870953 2.486009 0.000000 16 C 3.155063 3.098708 1.395176 3.813331 4.486574 17 C 3.570416 3.635361 1.396260 3.628672 4.915847 18 C 3.672387 4.450074 5.905610 4.275580 2.218706 19 C 4.435430 4.400209 2.450314 4.832638 5.824593 20 C 4.744313 4.800114 2.441085 4.681976 6.168750 21 C 4.896135 2.530892 3.609405 6.111051 5.431424 22 C 3.910861 4.571926 6.187066 4.756938 2.436324 23 C 5.069568 5.082644 2.795979 5.174536 6.526053 24 C 4.938478 5.579388 7.045101 5.325979 3.582491 25 C 5.634062 3.474980 4.213479 6.560476 6.142911 26 C 6.169026 6.680377 8.326403 6.619364 4.728360 27 C 5.218735 5.879337 7.078490 5.346656 4.120671 28 C 7.360455 7.819893 9.434201 7.689466 5.975598 29 C 6.581111 7.145082 8.348357 6.620447 5.505803 30 C 7.542310 8.028127 9.448996 7.694528 6.305353 31 C 8.916469 9.353517 10.749532 8.998847 7.715509 32 H 1.094338 2.812368 2.633419 2.149595 2.107379 33 H 2.798784 1.093063 3.463441 4.149489 2.579420 34 H 2.762767 1.089947 2.829969 4.230685 3.124617 35 H 2.165285 4.185048 3.537827 1.091004 2.743854 36 H 2.170607 4.234968 2.692051 1.092994 3.440920 37 H 2.162965 4.699321 4.008168 1.093023 2.718713 38 H 3.220061 2.409692 2.726967 3.781578 3.746000 39 H 3.762044 3.869218 2.130369 3.645969 4.943621 40 H 5.145072 5.084906 3.426299 5.607261 6.464679 41 H 5.629076 5.707689 3.426358 5.391046 7.026965 42 H 5.086409 2.870317 3.919319 6.387185 5.615904 43 H 4.944807 5.449425 7.188724 5.797062 3.496165 44 H 6.481073 4.457983 5.010569 7.275207 6.979255 45 H 6.356965 6.821733 8.582020 6.943371 4.859572 46 H 4.565270 5.319805 6.249169 4.562573 3.713311 47 H 8.300210 8.702495 10.410440 8.673997 6.872178 48 H 7.043978 7.603533 8.609261 6.935507 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640205 6.814398 0.000000 19 C 1.384619 2.782722 7.998780 0.000000 20 C 2.758211 1.391170 8.149158 2.424693 0.000000 21 C 3.745314 4.286244 6.826593 4.501897 4.967818 22 C 6.654428 7.289133 1.372956 8.007533 8.555844 23 C 2.367540 2.385235 8.645117 1.386523 1.385664 24 C 7.917248 7.797257 1.469652 9.267132 9.165152 25 C 4.877469 4.314646 7.252759 5.542804 5.040409 26 C 9.117266 9.143810 2.509707 10.483642 10.510453 27 C 8.134040 7.595398 2.481102 9.431142 8.962610 28 C 10.316563 10.141576 3.778454 11.674560 11.520307 29 C 9.455097 8.764209 3.760557 10.735229 10.121005 30 C 10.473478 9.976786 4.270775 11.794303 11.348953 31 C 11.820088 11.195732 5.699069 13.126208 12.557821 32 H 2.736679 3.856271 4.305577 3.967591 4.823003 33 H 4.135621 4.487364 3.629005 5.466153 5.742808 34 H 2.891530 4.123754 4.787535 4.167559 5.117448 35 H 4.547941 3.839353 4.089634 5.566152 4.988385 36 H 3.346868 3.002576 5.342236 4.128432 3.842492 37 H 4.527278 4.630617 4.294396 5.488926 5.574098 38 H 4.015282 2.893597 4.928929 5.068960 4.213237 39 H 3.351924 1.084164 6.606342 3.866825 2.148119 40 H 2.152413 3.866108 8.650605 1.083440 3.410892 41 H 3.842248 2.165453 8.917676 3.400459 1.084122 42 H 3.676864 4.781666 7.099851 4.361827 5.342991 43 H 7.572997 8.328513 2.219779 8.915408 9.581951 44 H 5.763314 4.862450 7.957162 6.323648 5.493018 45 H 9.229162 9.525495 2.744160 10.600339 10.868304 46 H 7.384892 6.650325 2.668782 8.634317 8.002508 47 H 11.240535 11.164848 4.653909 12.608449 12.543372 48 H 9.804594 8.857460 4.628133 11.028411 10.178917 21 22 23 24 25 21 C 0.000000 22 C 6.865941 0.000000 23 C 5.039629 8.845011 0.000000 24 C 7.829619 2.537068 9.800775 0.000000 25 C 2.089272 7.654314 5.589878 7.957338 0.000000 26 C 8.832683 3.023194 11.093402 1.402932 9.030929 27 C 8.047877 3.775622 9.772329 1.402359 7.829672 28 C 9.883717 4.406603 12.200197 2.424394 9.869788 29 C 9.186331 4.956927 11.007008 2.425274 8.778845 30 C 10.048876 5.215252 12.166239 2.801318 9.758946 31 C 11.280986 6.619914 13.437579 4.229630 10.842774 32 H 4.931896 4.210316 4.841191 5.685562 6.023748 33 H 3.201049 3.814181 6.125393 4.663071 3.870520 34 H 2.644226 4.596524 5.107468 6.057377 4.134354 35 H 6.395103 4.866678 5.723189 4.890141 6.515683 36 H 6.130204 5.780580 4.312053 6.390255 6.560798 37 H 6.992301 4.638610 5.929248 5.349196 7.579698 38 H 3.676268 5.656421 5.115755 5.627233 3.138915 39 H 4.673782 7.271883 3.372219 7.420022 4.258757 40 H 5.013412 8.508990 2.162168 9.982598 6.291832 41 H 5.752797 9.428329 2.144647 9.837136 5.505439 42 H 1.081205 6.933267 5.137714 8.217534 3.149057 43 H 7.602574 1.080620 9.816410 2.947109 8.460708 44 H 3.135042 8.473571 6.176462 8.521531 1.081467 45 H 8.943934 2.725087 11.329531 2.165027 9.367311 46 H 7.484298 4.041592 8.876789 2.146438 7.166982 47 H 10.711836 5.065637 13.185147 3.407463 10.756057 48 H 9.546829 5.899339 11.167840 3.408632 8.921419 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789130 1.385304 2.426796 0.000000 30 C 2.411085 2.410239 1.402397 1.401187 0.000000 31 C 3.716427 3.716582 2.451651 2.451494 1.428313 32 H 6.806941 6.137024 8.074142 7.515981 8.388976 33 H 5.702535 5.025942 6.817219 6.260287 7.062884 34 H 7.053635 6.555961 8.283114 7.862450 8.645865 35 H 6.244967 4.653576 7.180741 5.842761 7.012884 36 H 7.699536 6.337481 8.754579 7.578640 8.706240 37 H 6.537479 5.502397 7.626126 6.755844 7.725567 38 H 6.922963 5.327589 7.787172 6.403518 7.564792 39 H 8.795938 7.039925 9.685880 8.116365 9.387811 40 H 11.140767 10.254003 12.380397 11.585534 12.589341 41 H 11.208726 9.502829 12.145378 10.583434 11.865310 42 H 9.153951 8.592480 10.284708 9.786669 10.577999 43 H 2.914422 4.322622 4.250860 5.322117 5.296481 44 H 9.592784 8.247003 10.320259 9.076789 10.086886 45 H 1.084895 3.404086 2.129718 3.873940 3.387456 46 H 3.392570 1.084075 3.871955 2.146703 3.396524 47 H 2.146221 3.872649 1.084703 3.409399 2.159083 48 H 3.873961 2.147879 3.409597 1.084840 2.157912 31 32 33 34 35 31 C 0.000000 32 H 9.788828 0.000000 33 H 8.383228 3.255800 0.000000 34 H 10.010109 2.600609 1.779355 0.000000 35 H 8.253114 3.058782 4.262402 4.742000 0.000000 36 H 9.983822 2.497192 4.715122 4.522262 1.776199 37 H 9.031810 2.474108 4.856199 4.871229 1.774234 38 H 8.735654 4.031687 2.595643 3.460940 3.485592 39 H 10.538115 4.316423 4.524820 4.583182 3.536949 40 H 13.947913 4.492460 6.144169 4.647940 6.436392 41 H 13.011137 5.802971 6.595910 6.117660 5.550359 42 H 11.855963 4.892675 3.584173 2.543360 6.828173 43 H 6.630467 5.142544 4.653863 5.377292 5.923123 44 H 11.074938 6.955239 4.764907 5.186572 7.110785 45 H 4.579416 6.841208 5.856346 7.034288 6.728322 46 H 4.595253 5.568611 4.593116 6.087207 3.763550 47 H 2.674679 8.952487 7.678768 9.101132 8.210803 48 H 2.674656 8.044208 6.785149 8.412910 6.042009 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.983013 4.816797 0.000000 39 H 3.162442 4.703809 2.407395 0.000000 40 H 4.931198 6.133266 6.047579 4.950175 0.000000 41 H 4.514483 6.282087 4.762308 2.498990 4.299215 42 H 6.394165 7.165922 4.506789 5.344453 4.653181 43 H 6.815862 5.598920 6.651015 8.332535 9.348860 44 H 7.244267 8.325872 3.662459 4.640454 7.107553 45 H 8.027081 6.782237 7.417506 9.289714 11.168848 46 H 5.484379 4.851122 4.469462 6.039961 9.508644 47 H 9.750141 8.557758 8.798314 10.735765 13.276486 48 H 7.809798 7.143787 6.524801 8.104673 11.935950 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473566 7.597252 0.000000 44 H 5.767297 4.166344 9.282263 0.000000 45 H 11.639321 9.143412 2.246271 10.010559 0.000000 46 H 8.494813 8.088566 4.796007 7.561106 4.296993 47 H 13.190806 11.066201 4.697555 11.212016 2.451828 48 H 10.536314 10.233213 6.345075 9.105512 4.958748 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479463 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): 0.2760325 0.0623246 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3875212337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000002 0.000015 0.000003 Rot= 1.000000 0.000005 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3198 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2717 1894. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 -0.000002935 -0.000002500 2 9 0.000000190 -0.000002182 -0.000001067 3 9 0.000000104 0.000001128 0.000000043 4 8 0.000000670 0.000000495 -0.000000037 5 7 -0.000000889 -0.000001487 0.000003387 6 7 0.000000734 -0.000001065 -0.000001590 7 7 0.000001552 -0.000000148 0.000002077 8 7 -0.000000314 -0.000001669 0.000004671 9 7 -0.000000110 0.000002664 -0.000000416 10 6 0.000000298 0.000000167 0.000000720 11 6 -0.000000025 -0.000000670 -0.000000880 12 6 0.000000031 -0.000000530 0.000000681 13 6 -0.000001049 0.000000458 -0.000001891 14 6 0.000000162 0.000000360 -0.000003617 15 6 0.000000251 -0.000000508 -0.000000292 16 6 -0.000001162 -0.000001430 0.000000903 17 6 -0.000000301 0.000001779 0.000000389 18 6 -0.000001022 -0.000000377 -0.000001424 19 6 0.000001589 -0.000000490 0.000000851 20 6 -0.000000868 0.000001882 0.000000716 21 6 0.000000109 -0.000001031 0.000003592 22 6 0.000000986 -0.000002714 -0.000001598 23 6 -0.000000230 0.000001381 -0.000001822 24 6 0.000000482 -0.000000239 -0.000000299 25 6 -0.000001220 0.000000058 0.000006630 26 6 0.000000393 -0.000001095 -0.000001010 27 6 0.000000321 0.000001856 -0.000002957 28 6 -0.000000316 -0.000000860 0.000000507 29 6 -0.000000865 0.000001696 0.000000053 30 6 0.000000482 0.000001591 -0.000001929 31 6 -0.000000879 0.000001457 0.000000738 32 1 0.000000748 -0.000001136 -0.000002171 33 1 0.000000041 -0.000001262 0.000001443 34 1 0.000000308 -0.000002367 0.000000616 35 1 -0.000000086 0.000002003 -0.000002184 36 1 0.000000153 0.000001700 -0.000002459 37 1 -0.000000134 0.000000908 -0.000003689 38 1 -0.000000267 0.000002207 0.000001770 39 1 -0.000000044 0.000002603 0.000000965 40 1 -0.000000068 -0.000001575 -0.000000808 41 1 -0.000000613 0.000003181 0.000000343 42 1 0.000000061 -0.000002510 0.000003026 43 1 0.000000395 -0.000003622 -0.000001942 44 1 -0.000000220 0.000000743 0.000005538 45 1 0.000001149 -0.000002236 -0.000001542 46 1 -0.000000042 0.000001710 -0.000000227 47 1 0.000000271 -0.000001104 -0.000000847 48 1 -0.000000524 0.000003216 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001753 RMS 0.000000351 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= -1.72D-09 DEPred=-1.76D-09 R= 9.76D-01 Trust test= 9.76D-01 RLast= 6.36D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00189 0.00285 0.00365 0.00499 Eigenvalues --- 0.00538 0.00997 0.01239 0.01400 0.01498 Eigenvalues --- 0.01799 0.01883 0.01918 0.02041 0.02072 Eigenvalues --- 0.02116 0.02135 0.02144 0.02179 0.02184 Eigenvalues --- 0.02187 0.02204 0.02211 0.02216 0.02238 Eigenvalues --- 0.02249 0.02269 0.02276 0.02287 0.02479 Eigenvalues --- 0.02519 0.02634 0.02927 0.03839 0.04573 Eigenvalues --- 0.04820 0.04905 0.04998 0.05461 0.05621 Eigenvalues --- 0.05693 0.05864 0.05981 0.06145 0.06773 Eigenvalues --- 0.06944 0.08096 0.08974 0.09311 0.12235 Eigenvalues --- 0.14258 0.15498 0.15786 0.15983 0.15994 Eigenvalues --- 0.15999 0.16003 0.16004 0.16010 0.16016 Eigenvalues --- 0.16063 0.16115 0.16195 0.16571 0.16610 Eigenvalues --- 0.17590 0.18784 0.20202 0.22027 0.22197 Eigenvalues --- 0.22699 0.22828 0.23439 0.23767 0.24121 Eigenvalues --- 0.24274 0.24561 0.24761 0.24950 0.24988 Eigenvalues --- 0.25026 0.25468 0.25662 0.25988 0.26634 Eigenvalues --- 0.27192 0.27992 0.28703 0.29467 0.30855 Eigenvalues --- 0.32012 0.33403 0.33810 0.34443 0.34469 Eigenvalues --- 0.34509 0.34601 0.34790 0.35162 0.35256 Eigenvalues --- 0.35405 0.35409 0.35422 0.35480 0.35503 Eigenvalues --- 0.35550 0.35625 0.35861 0.36003 0.36162 Eigenvalues --- 0.36705 0.41121 0.41694 0.42252 0.42545 Eigenvalues --- 0.42935 0.43986 0.44825 0.45598 0.46492 Eigenvalues --- 0.46616 0.47159 0.47388 0.47618 0.47840 Eigenvalues --- 0.47990 0.48782 0.49499 0.50604 0.52208 Eigenvalues --- 0.53271 0.54580 0.55821 0.57119 0.61470 Eigenvalues --- 0.64391 0.65194 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.25796468D-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=F Rises=F RFO-DIIS coefs: 0.93768 0.06232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65398 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49966 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 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-3.14144 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.867836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701305 2.561126 2 9 0 -3.564264 -1.136520 1.728046 3 9 0 -6.998714 -1.092954 -1.444039 4 8 0 -0.864836 0.296911 -1.249673 5 7 0 -2.136001 2.031918 0.742819 6 7 0 1.551050 -1.019861 0.226883 7 7 0 -1.833992 2.740187 -0.365535 8 7 0 -3.515795 3.729780 0.760002 9 7 0 8.659834 0.910628 -1.678117 10 6 0 -1.554991 -0.206823 -0.135068 11 6 0 -0.884048 -1.560014 0.254994 12 6 0 -1.434344 0.798745 1.032740 13 6 0 -3.029969 -0.450544 -0.476198 14 6 0 -0.801535 -2.504293 -0.945458 15 6 0 0.479767 -1.381638 0.865113 16 6 0 -3.962327 -0.899178 0.459727 17 6 0 -3.507849 -0.231911 -1.769787 18 6 0 2.651008 -0.965496 1.052713 19 6 0 -5.296971 -1.122600 0.166513 20 6 0 -4.838931 -0.442229 -2.115248 21 6 0 -3.140231 2.632384 1.397624 22 6 0 2.402192 -1.304219 2.359757 23 6 0 -5.712406 -0.884565 -1.134717 24 6 0 3.947881 -0.566657 0.487977 25 6 0 -2.691308 3.746101 -0.312100 26 6 0 5.110697 -0.517422 1.271339 27 6 0 4.034006 -0.224318 -0.869226 28 6 0 6.322842 -0.138544 0.720289 29 6 0 5.241291 0.156077 -1.432103 30 6 0 6.395138 0.201160 -0.638422 31 6 0 7.643565 0.592284 -1.211595 32 1 0 -1.525277 -2.012117 1.017886 33 1 0 -0.377210 1.029846 1.187158 34 1 0 -1.850574 0.392123 1.954366 35 1 0 -0.146649 -2.086596 -1.711580 36 1 0 -1.792534 -2.664886 -1.377623 37 1 0 -0.401251 -3.472235 -0.633112 38 1 0 -1.066722 1.250755 -1.305453 39 1 0 -2.801738 0.105985 -2.519883 40 1 0 -5.983990 -1.469776 0.928955 41 1 0 -5.197469 -0.269384 -3.123661 42 1 0 -3.552882 2.246212 2.319358 43 1 0 3.084809 -1.344027 3.196530 44 1 0 -2.712729 4.514226 -1.073083 45 1 0 5.075772 -0.778088 2.323874 46 1 0 3.135946 -0.261044 -1.475326 47 1 0 7.215822 -0.104334 1.335103 48 1 0 5.296859 0.419072 -2.483113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430749 0.000000 3 F 8.744380 4.675411 0.000000 4 O 4.596180 4.267135 6.292374 0.000000 5 N 5.057270 3.612424 6.180061 2.931916 0.000000 6 N 2.560017 5.332310 8.711819 3.122596 4.813926 7 N 5.913763 4.733474 6.521541 2.773186 1.349557 8 N 7.137460 4.961888 6.344075 4.780268 2.187890 9 N 9.346041 12.853845 15.787947 9.554033 11.120624 10 C 3.849539 2.893564 5.668576 1.404423 2.473907 11 C 2.830276 3.087521 6.363490 2.390097 3.835014 12 C 3.655193 2.960618 6.377709 2.405324 1.448134 13 C 5.008280 2.369541 4.135256 2.417593 2.906510 14 C 3.917936 4.080576 6.375382 2.818386 5.020786 15 C 1.747006 4.142332 7.832190 3.016256 4.302274 16 C 5.222211 1.350340 3.589084 3.734585 3.465101 17 C 6.249063 3.613355 3.610214 2.745121 3.649668 18 C 2.535363 6.254193 9.968307 4.388144 5.656498 19 C 6.530150 2.332563 2.343222 4.864609 4.502759 20 C 7.395758 4.108251 2.353429 4.133882 4.647126 21 C 5.939158 3.807049 6.069686 4.200004 1.340823 22 C 1.710496 6.002147 10.143497 5.124946 5.859990 23 C 7.489826 3.587953 1.339289 4.990796 4.982137 24 C 3.975880 7.635106 11.128236 5.189164 6.620510 25 C 7.055266 5.363230 6.576586 4.013970 2.087976 26 C 4.698413 8.709007 12.423459 6.536484 7.700201 27 C 4.972846 8.081562 11.081780 4.941161 6.764486 28 C 6.072904 9.988313 13.529932 7.465459 8.732893 29 C 6.289797 9.444318 12.303574 6.110474 7.916659 30 C 6.761410 10.323723 13.480320 7.286290 8.834016 31 C 8.185730 11.715190 14.740773 8.513611 10.076318 32 H 2.767321 2.329906 6.071610 3.302971 4.099129 33 H 3.258689 3.891403 7.434635 2.590969 2.072421 34 H 3.393670 2.307532 6.344916 3.353597 2.058699 35 H 4.382878 4.941028 6.928903 2.531848 5.190737 36 H 4.786444 3.888458 5.438722 3.106322 5.164708 37 H 3.829653 4.586423 7.060106 3.847275 5.932811 38 H 5.193068 4.597707 6.379710 0.976569 2.439055 39 H 6.457744 4.491121 4.495498 2.324108 3.846771 40 H 6.933473 2.569957 2.608210 5.837238 5.206105 41 H 8.351490 5.192142 2.596899 4.754391 5.442265 42 H 5.844808 3.434044 6.098110 4.874766 2.130481 43 H 2.445333 6.812464 11.102943 6.169367 6.683902 44 H 7.989702 6.364147 7.067372 4.607780 3.129213 45 H 4.428910 8.667969 12.652648 7.015460 7.899717 46 H 4.904784 7.478025 10.168795 4.045799 6.162083 47 H 6.771398 10.836515 14.517370 8.493473 9.610981 48 H 7.113952 9.933439 12.431694 6.285123 8.261677 6 7 8 9 10 6 N 0.000000 7 N 5.093861 0.000000 8 N 6.965358 2.252685 0.000000 9 N 7.608589 10.732685 12.733342 0.000000 10 C 3.231026 2.969145 4.488067 10.390974 0.000000 11 C 2.494445 4.447378 5.929843 10.046227 1.559948 12 C 3.587382 2.425714 3.605245 10.452450 1.545800 13 C 4.669495 3.409307 4.386266 11.830000 1.533405 14 C 3.018705 5.376509 7.009955 10.085434 2.550059 15 C 1.298410 4.884405 6.488618 8.867695 2.553584 16 C 5.519610 4.296026 4.660129 12.929220 2.574569 17 C 5.495454 3.688779 4.700520 12.221551 2.546878 18 C 1.376538 5.988216 7.756336 6.861724 4.435858 19 C 6.849057 5.215019 5.202923 14.224243 3.864197 20 C 6.830161 4.713696 5.236737 13.573429 3.841978 21 C 6.059508 2.196955 1.323589 12.315281 3.594889 22 C 2.313969 6.459851 7.932397 7.769688 4.804969 23 C 7.391215 5.364007 5.450435 14.494113 4.329288 24 C 2.453236 6.715188 8.616254 5.392294 5.549709 25 C 6.403319 1.322766 1.352571 11.779403 4.116814 26 C 3.743584 7.843473 9.628943 4.830631 6.819519 27 C 2.828324 6.593587 8.676910 4.831221 5.637036 28 C 4.877517 8.717800 10.571863 3.509223 7.924427 29 C 4.213424 7.607550 9.708925 3.509460 6.928451 30 C 5.069994 8.616247 10.612886 2.590976 7.976488 31 C 6.464284 9.754660 11.758503 1.162664 9.295747 32 H 3.327768 4.959188 6.082602 10.933771 2.142259 33 H 2.973485 2.730995 4.162070 9.481149 2.159815 34 H 4.068039 3.300852 3.916557 11.132496 2.193591 35 H 2.788861 5.287418 7.161710 9.302613 2.828845 36 H 4.057104 5.499168 6.959226 11.051090 2.764497 37 H 3.250418 6.381107 7.969327 10.119526 3.498869 38 H 3.788994 1.921082 4.050880 9.739634 1.932029 39 H 5.268682 3.537905 4.939576 11.520575 2.709164 40 H 7.581039 6.051610 5.758117 15.063357 4.726863 41 H 7.571781 5.289400 5.822729 13.982377 4.712032 42 H 6.410601 3.226026 2.152659 12.919521 4.004142 43 H 3.358020 7.318723 8.674570 7.741224 5.824132 44 H 7.106042 2.102384 2.149528 11.945174 4.950609 45 H 4.108465 8.207070 9.827593 5.631447 7.095051 46 H 2.446470 5.910948 8.072734 5.650423 4.878947 47 H 5.844312 9.637561 11.410468 3.492107 8.893765 48 H 4.842075 7.792351 9.956980 3.492743 7.270000 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523994 2.526586 0.000000 14 C 1.529562 3.901766 3.066596 0.000000 15 C 1.504677 2.906199 3.870956 2.486012 0.000000 16 C 3.155063 3.098706 1.395177 3.813338 4.486569 17 C 3.570424 3.635358 1.396260 3.628688 4.915857 18 C 3.672387 4.450061 5.905611 4.275586 2.218706 19 C 4.435431 4.400204 2.450313 4.832650 5.824589 20 C 4.744322 4.800110 2.441085 4.681996 6.168759 21 C 4.896137 2.530893 3.609406 6.111054 5.431420 22 C 3.910860 4.571918 6.187065 4.756941 2.436324 23 C 5.069573 5.082639 2.795977 5.174553 6.526056 24 C 4.938480 5.579377 7.045106 5.325986 3.582492 25 C 5.634060 3.474976 4.213484 6.560473 6.142903 26 C 6.169029 6.680328 8.326392 6.619390 4.728361 27 C 5.218737 5.879370 7.078517 5.346639 4.120673 28 C 7.360458 7.819851 9.434193 7.689488 5.975599 29 C 6.581112 7.145109 8.348382 6.620433 5.505804 30 C 7.542313 8.028119 9.449005 7.694534 6.305354 31 C 8.916471 9.353508 10.749541 8.998851 7.715510 32 H 1.094338 2.812371 2.633419 2.149596 2.107378 33 H 2.798783 1.093063 3.463444 4.149487 2.579414 34 H 2.762766 1.089947 2.829965 4.230685 3.124611 35 H 2.165285 4.185050 3.537848 1.091004 2.743849 36 H 2.170605 4.234960 2.692048 1.092993 3.440921 37 H 2.162965 4.699321 4.008166 1.093023 2.718725 38 H 3.220060 2.409690 2.726980 3.781574 3.745995 39 H 3.762051 3.869214 2.130367 3.645981 4.943632 40 H 5.145073 5.084903 3.426299 5.607272 6.464673 41 H 5.629088 5.707686 3.426358 5.391069 7.026979 42 H 5.086416 2.870322 3.919319 6.387193 5.615904 43 H 4.944806 5.449422 7.188724 5.797064 3.496164 44 H 6.481069 4.457977 5.010574 7.275202 6.979244 45 H 6.356974 6.821659 8.582000 6.943418 4.859580 46 H 4.565269 5.319878 6.249215 4.562530 3.713311 47 H 8.300213 8.702434 10.410423 8.674029 6.872179 48 H 7.043978 7.603583 8.609298 6.935478 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371187 0.000000 18 C 6.640198 6.814409 0.000000 19 C 1.384618 2.782722 7.998775 0.000000 20 C 2.758213 1.391171 8.149170 2.424694 0.000000 21 C 3.745319 4.286236 6.826577 4.501895 4.967806 22 C 6.654417 7.289140 1.372956 8.007522 8.555850 23 C 2.367540 2.385235 8.645120 1.386524 1.385663 24 C 7.917245 7.797273 1.469653 9.267130 9.165170 25 C 4.877480 4.314646 7.252737 5.542815 5.040410 26 C 9.117247 9.143811 2.509708 10.483626 10.510458 27 C 8.134057 7.595436 2.481104 9.431161 8.962648 28 C 10.316547 10.141581 3.778454 11.674548 11.520315 29 C 9.455113 8.764246 3.760558 10.735248 10.121044 30 C 10.473479 9.976808 4.270777 11.794307 11.348977 31 C 11.820089 11.195754 5.699069 13.126213 12.557847 32 H 2.736675 3.856274 4.305576 3.967588 4.823006 33 H 4.135620 4.487366 3.628990 5.466149 5.742809 34 H 2.891522 4.123748 4.787520 4.167547 5.117439 35 H 4.547959 3.839389 4.089629 5.566178 4.988427 36 H 3.346877 3.002577 5.342239 4.128448 3.842504 37 H 4.527271 4.630624 4.294419 5.488921 5.574107 38 H 4.015295 2.893614 4.928918 5.068974 4.213255 39 H 3.351924 1.084164 6.606357 3.866825 2.148121 40 H 2.152413 3.866108 8.650596 1.083441 3.410893 41 H 3.842250 2.165455 8.917693 3.400460 1.084122 42 H 3.676866 4.781655 7.099839 4.361820 5.342973 43 H 7.572985 8.328520 2.219779 8.915395 9.581956 44 H 5.763327 4.862450 7.957137 6.323663 5.493021 45 H 9.229135 9.525487 2.744167 10.600315 10.868300 46 H 7.384925 6.650381 2.668782 8.634350 8.002562 47 H 11.240510 11.164844 4.653909 12.608428 12.543372 48 H 9.804622 8.857510 4.628133 11.028440 10.178968 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039619 8.845008 0.000000 24 C 7.829601 2.537068 9.800784 0.000000 25 C 2.089270 7.654298 5.589884 7.957314 0.000000 26 C 8.832612 3.023194 11.093397 1.402932 9.030846 27 C 8.047920 3.775624 9.772357 1.402361 7.829717 28 C 9.883651 4.406603 12.200196 2.424394 9.869711 29 C 9.186368 4.956929 11.007037 2.425275 8.778884 30 C 10.048860 5.215253 12.166254 2.801318 9.758924 31 C 11.280970 6.619915 13.437595 4.229630 10.842751 32 H 4.931903 4.210314 4.841191 5.685562 6.023750 33 H 3.201048 3.814173 6.125389 4.663056 3.870512 34 H 2.644229 4.596513 5.107457 6.057363 4.134352 35 H 6.395111 4.866671 5.723225 4.890137 6.515688 36 H 6.130200 5.780583 4.312070 6.390258 6.560784 37 H 6.992301 4.638627 5.929251 5.349223 7.579695 38 H 3.676270 5.656414 5.115772 5.627222 3.138914 39 H 4.673770 7.271894 3.372220 7.420043 4.258749 40 H 5.013415 8.508975 2.162168 9.982593 6.291847 41 H 5.752782 9.428340 2.144646 9.837161 5.505437 42 H 1.081205 6.933260 5.137698 8.217521 3.149055 43 H 7.602567 1.080620 9.816405 2.947110 8.460698 44 H 3.135041 8.473553 6.176472 8.521503 1.081467 45 H 8.943822 2.725093 11.329518 2.165030 9.367186 46 H 7.484395 4.041592 8.876832 2.146438 7.167091 47 H 10.711739 5.065637 13.185138 3.407462 10.755945 48 H 9.546902 5.899341 11.167881 3.408633 8.921504 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716581 2.451652 2.451494 1.428312 32 H 6.806944 6.137022 8.074144 7.515979 8.388976 33 H 5.702477 5.025980 6.817169 6.260316 7.062872 34 H 7.053587 6.555987 8.283072 7.862471 8.645854 35 H 6.244981 4.653549 7.180752 5.842738 7.012879 36 H 7.699557 6.337460 8.754596 7.578620 8.706240 37 H 6.537540 5.502384 7.626180 6.755836 7.725592 38 H 6.922919 5.327622 7.787133 6.403545 7.564783 39 H 8.795943 7.039969 9.685890 8.116408 9.387837 40 H 11.140749 10.254017 12.380381 11.585548 12.589341 41 H 11.208739 9.502875 12.145395 10.583482 11.865343 42 H 9.153886 8.592524 10.284649 9.786705 10.577987 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592695 8.247047 10.320174 9.076827 10.086859 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788828 0.000000 33 H 8.383216 3.255802 0.000000 34 H 10.010098 2.600612 1.779354 0.000000 35 H 8.253109 3.058782 4.262400 4.742001 0.000000 36 H 9.983821 2.497198 4.715113 4.522259 1.776199 37 H 9.031834 2.474101 4.856202 4.871226 1.774235 38 H 8.735645 4.031688 2.595638 3.460938 3.485596 39 H 10.538143 4.316424 4.524822 4.583175 3.536985 40 H 13.947914 4.492457 6.144165 4.647931 6.436415 41 H 13.011173 5.802975 6.595912 6.117651 5.550407 42 H 11.855950 4.892686 3.584176 2.543367 6.828185 43 H 6.630469 5.142540 4.653861 5.377285 5.923113 44 H 11.074910 6.955239 4.764897 5.186569 7.110787 45 H 4.579413 6.841219 5.856258 7.034216 6.728355 46 H 4.595253 5.568605 4.593200 6.087266 3.763494 47 H 2.674680 8.952490 7.678697 9.101071 8.210823 48 H 2.674657 8.044203 6.785204 8.412951 6.041971 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816796 0.000000 39 H 3.162432 4.703817 2.407409 0.000000 40 H 4.931216 6.133259 6.047594 4.950175 0.000000 41 H 4.514495 6.282101 4.762328 2.498995 4.299215 42 H 6.394167 7.165926 4.506793 5.344440 4.653178 43 H 6.815864 5.598932 6.651011 8.332547 9.348841 44 H 7.244250 8.325867 3.662455 4.640446 7.107572 45 H 8.027123 6.782328 7.417442 9.289711 11.168821 46 H 5.484334 4.851066 4.469543 6.040025 9.508672 47 H 9.750168 8.557829 8.798258 10.735765 13.276462 48 H 7.809762 7.143755 6.524856 8.104729 11.935975 41 42 43 44 45 41 H 0.000000 42 H 6.217663 0.000000 43 H 10.473576 7.597249 0.000000 44 H 5.767298 4.166342 9.282250 0.000000 45 H 11.639325 9.143308 2.246274 10.010427 0.000000 46 H 8.494874 8.088658 4.796009 7.561217 4.296996 47 H 13.190815 11.066111 4.697555 11.211895 2.451822 48 H 10.536374 10.233283 6.345079 9.105601 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760331 0.0623246 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3873742172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3034 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 435. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2709 1525. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003056 -0.000002097 2 9 0.000000209 -0.000002275 -0.000000659 3 9 0.000000192 0.000001193 -0.000000042 4 8 -0.000000420 0.000000927 0.000000487 5 7 0.000000223 -0.000001726 0.000003192 6 7 0.000000352 0.000000117 -0.000001388 7 7 -0.000000300 0.000000435 0.000003542 8 7 0.000000073 -0.000000957 0.000004460 9 7 -0.000000200 0.000002460 -0.000000120 10 6 0.000000225 0.000000192 0.000000177 11 6 0.000000073 -0.000000509 -0.000001387 12 6 0.000000007 -0.000000898 0.000001157 13 6 0.000000027 0.000000462 -0.000000652 14 6 0.000000152 0.000000914 -0.000002896 15 6 0.000000101 -0.000001107 -0.000001264 16 6 -0.000000535 -0.000000989 -0.000000125 17 6 -0.000000060 0.000001758 0.000000498 18 6 -0.000000067 -0.000001571 -0.000001658 19 6 0.000000785 -0.000000522 0.000000031 20 6 -0.000000535 0.000001981 0.000000402 21 6 0.000000015 -0.000001716 0.000003256 22 6 0.000000492 -0.000002227 -0.000001391 23 6 -0.000000434 0.000000985 -0.000000717 24 6 0.000000270 -0.000000399 -0.000000977 25 6 -0.000000782 0.000000484 0.000004998 26 6 0.000000221 -0.000001079 -0.000001089 27 6 0.000000012 0.000001428 -0.000000988 28 6 0.000000120 -0.000000456 -0.000000786 29 6 -0.000000362 0.000001911 -0.000000249 30 6 0.000000046 0.000001144 -0.000000737 31 6 -0.000000468 0.000001846 0.000000026 32 1 0.000000447 -0.000001313 -0.000002032 33 1 0.000000105 -0.000001428 0.000001348 34 1 0.000000293 -0.000002394 0.000000754 35 1 -0.000000096 0.000001958 -0.000002215 36 1 0.000000006 0.000001529 -0.000002642 37 1 0.000000074 0.000000703 -0.000003757 38 1 -0.000000351 0.000001452 0.000001762 39 1 -0.000000128 0.000002738 0.000000644 40 1 0.000000088 -0.000001489 -0.000000880 41 1 -0.000000451 0.000003194 0.000000469 42 1 0.000000137 -0.000002914 0.000003187 43 1 0.000000460 -0.000003374 -0.000001938 44 1 -0.000000398 0.000000985 0.000005608 45 1 0.000000487 -0.000002322 -0.000001573 46 1 -0.000000257 0.000001833 -0.000000540 47 1 0.000000217 -0.000001080 -0.000001030 48 1 -0.000000357 0.000003170 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005608 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000126 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= -9.23D-11 DEPred=-7.87D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.86D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00068 0.00192 0.00280 0.00337 0.00487 Eigenvalues --- 0.00537 0.00996 0.01235 0.01409 0.01494 Eigenvalues --- 0.01799 0.01892 0.01923 0.02039 0.02071 Eigenvalues --- 0.02112 0.02135 0.02146 0.02178 0.02184 Eigenvalues --- 0.02188 0.02204 0.02209 0.02215 0.02238 Eigenvalues --- 0.02249 0.02269 0.02276 0.02286 0.02478 Eigenvalues --- 0.02518 0.02742 0.02939 0.03859 0.04650 Eigenvalues --- 0.04861 0.04943 0.05108 0.05445 0.05616 Eigenvalues --- 0.05684 0.05864 0.06007 0.06161 0.06890 Eigenvalues --- 0.07024 0.08116 0.08892 0.09337 0.12143 Eigenvalues --- 0.14103 0.14410 0.15707 0.15886 0.15990 Eigenvalues --- 0.15997 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16036 0.16056 0.16178 0.16564 0.16700 Eigenvalues --- 0.17552 0.18771 0.20084 0.22018 0.22175 Eigenvalues --- 0.22670 0.22844 0.23399 0.23724 0.24075 Eigenvalues --- 0.24243 0.24557 0.24575 0.24819 0.24974 Eigenvalues --- 0.25016 0.25306 0.25751 0.25959 0.26590 Eigenvalues --- 0.27497 0.27995 0.28988 0.29438 0.30823 Eigenvalues --- 0.31954 0.33237 0.33836 0.34432 0.34447 Eigenvalues --- 0.34492 0.34529 0.34801 0.35092 0.35264 Eigenvalues --- 0.35393 0.35408 0.35423 0.35479 0.35507 Eigenvalues --- 0.35557 0.35631 0.35843 0.35866 0.36079 Eigenvalues --- 0.36395 0.40870 0.41686 0.42124 0.42439 Eigenvalues --- 0.42826 0.43441 0.44751 0.45499 0.45876 Eigenvalues --- 0.46651 0.46954 0.47519 0.47539 0.47714 Eigenvalues --- 0.48053 0.48812 0.49319 0.49835 0.52184 Eigenvalues --- 0.53271 0.54303 0.55841 0.57063 0.61322 Eigenvalues --- 0.64654 0.65174 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.52128583D-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= 6.79815863D-04 Quartic linear search produced a step of -0.08006. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65398 -0.00000 -0.00000 0.00000 0.00000 2.65398 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96969 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90042 0.00000 -0.00000 0.00000 0.00000 1.90043 A20 1.87276 -0.00000 0.00000 -0.00000 0.00000 1.87276 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89116 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 -0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 -0.00000 0.00000 0.00000 2.12943 A63 2.12511 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08557 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 -0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 -0.00000 -0.00000 0.00000 0.00000 2.09300 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A84 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 -0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 -0.00000 -0.00000 -0.00001 -0.00001 3.14075 D5 -2.81060 -0.00000 -0.00000 0.00001 0.00001 -2.81059 D6 -0.73056 0.00000 -0.00000 0.00001 0.00001 -0.73055 D7 1.39071 -0.00000 -0.00000 0.00001 0.00001 1.39071 D8 3.10537 0.00000 -0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D10 -0.98474 -0.00000 0.00000 -0.00001 -0.00001 -0.98475 D11 1.10158 -0.00000 0.00000 -0.00001 -0.00001 1.10157 D12 -3.12222 -0.00000 0.00000 -0.00001 -0.00001 -3.12223 D13 2.11196 -0.00000 0.00000 -0.00002 -0.00002 2.11195 D14 -2.08489 -0.00000 -0.00000 -0.00001 -0.00001 -2.08491 D15 -0.02551 -0.00000 -0.00000 -0.00001 -0.00001 -0.02552 D16 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D17 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 -0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 -0.00000 0.00000 0.00001 0.00001 0.04328 D20 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D23 -3.13758 -0.00000 -0.00000 0.00000 0.00000 -3.13758 D24 0.00515 0.00000 -0.00000 0.00000 0.00000 0.00515 D25 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D26 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92405 0.00000 -0.00000 0.00000 0.00000 -0.92405 D31 1.24447 0.00000 -0.00000 0.00000 -0.00000 1.24447 D32 -2.99048 0.00000 -0.00000 0.00000 0.00000 -2.99048 D33 -2.99457 -0.00000 -0.00000 0.00000 0.00000 -2.99457 D34 -0.82605 -0.00000 -0.00000 -0.00000 -0.00000 -0.82605 D35 1.22218 -0.00000 -0.00000 0.00000 -0.00000 1.22218 D36 1.17256 -0.00000 -0.00000 -0.00000 -0.00000 1.17256 D37 -2.94210 -0.00000 -0.00000 -0.00000 -0.00000 -2.94210 D38 -0.89387 -0.00000 -0.00000 -0.00000 -0.00000 -0.89387 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 -0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09565 D49 0.04991 -0.00000 0.00000 -0.00001 -0.00001 0.04991 D50 1.12691 0.00000 0.00000 -0.00000 0.00000 1.12691 D51 -2.01071 0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98610 D53 2.15947 -0.00000 0.00000 -0.00001 -0.00001 2.15946 D54 1.12690 0.00000 -0.00000 0.00001 0.00001 1.12691 D55 -0.97568 0.00000 -0.00000 0.00001 0.00001 -0.97567 D56 -3.06441 0.00000 -0.00000 0.00001 0.00001 -3.06440 D57 -1.06923 -0.00000 -0.00000 0.00001 0.00001 -1.06922 D58 3.11138 0.00000 -0.00000 0.00001 0.00001 3.11139 D59 1.02265 0.00000 -0.00000 0.00002 0.00001 1.02266 D60 -3.11722 0.00000 -0.00000 0.00001 0.00001 -3.11721 D61 1.06339 0.00000 -0.00000 0.00001 0.00001 1.06340 D62 -1.02534 0.00000 -0.00000 0.00001 0.00001 -1.02533 D63 1.91783 0.00000 0.00000 -0.00001 -0.00001 1.91782 D64 -1.25107 0.00000 0.00000 -0.00001 -0.00001 -1.25108 D65 -2.18518 -0.00000 0.00000 -0.00001 -0.00001 -2.18519 D66 0.92910 -0.00000 0.00000 -0.00001 -0.00001 0.92909 D67 -0.12008 -0.00000 0.00000 -0.00001 -0.00001 -0.12009 D68 2.99421 -0.00000 0.00000 -0.00001 -0.00001 2.99420 D69 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 -0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D74 0.00845 -0.00000 -0.00000 0.00000 0.00000 0.00845 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 0.00000 0.00000 0.00001 0.00001 3.13853 D87 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11934 0.00000 0.00001 0.00006 0.00006 -3.11927 D90 0.02250 0.00000 0.00001 0.00006 0.00006 0.02256 D91 0.02106 0.00000 0.00001 0.00006 0.00007 0.02113 D92 -3.12029 0.00000 0.00001 0.00006 0.00007 -3.12022 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00193 0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00001 -0.00001 3.13977 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D113 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.953676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701280 2.561144 2 9 0 -3.564271 -1.136521 1.728049 3 9 0 -6.998709 -1.092956 -1.444047 4 8 0 -0.864833 0.296901 -1.249667 5 7 0 -2.136004 2.031919 0.742812 6 7 0 1.551052 -1.019864 0.226894 7 7 0 -1.833981 2.740187 -0.365540 8 7 0 -3.515806 3.729776 0.759967 9 7 0 8.659822 0.910634 -1.678135 10 6 0 -1.554990 -0.206826 -0.135061 11 6 0 -0.884046 -1.560015 0.255009 12 6 0 -1.434348 0.798748 1.032743 13 6 0 -3.029968 -0.450550 -0.476195 14 6 0 -0.801529 -2.504298 -0.945442 15 6 0 0.479768 -1.381634 0.865128 16 6 0 -3.962329 -0.899180 0.459729 17 6 0 -3.507842 -0.231917 -1.769785 18 6 0 2.651010 -0.965493 1.052722 19 6 0 -5.296972 -1.122601 0.166511 20 6 0 -4.838924 -0.442234 -2.115251 21 6 0 -3.140247 2.632383 1.397598 22 6 0 2.402193 -1.304197 2.359771 23 6 0 -5.712402 -0.884567 -1.134722 24 6 0 3.947883 -0.566658 0.487982 25 6 0 -2.691303 3.746097 -0.312121 26 6 0 5.110715 -0.517489 1.271322 27 6 0 4.033988 -0.224255 -0.869208 28 6 0 6.322857 -0.138609 0.720267 29 6 0 5.241269 0.156141 -1.432089 30 6 0 6.395134 0.201162 -0.638429 31 6 0 7.643557 0.592288 -1.211607 32 1 0 -1.525273 -2.012117 1.017902 33 1 0 -0.377215 1.029852 1.187164 34 1 0 -1.850581 0.392131 1.954369 35 1 0 -0.146634 -2.086606 -1.711558 36 1 0 -1.792526 -2.664883 -1.377613 37 1 0 -0.401256 -3.472242 -0.633090 38 1 0 -1.066715 1.250746 -1.305449 39 1 0 -2.801726 0.105977 -2.519878 40 1 0 -5.983995 -1.469776 0.928949 41 1 0 -5.197459 -0.269390 -3.123665 42 1 0 -3.552912 2.246214 2.319328 43 1 0 3.084808 -1.343989 3.196546 44 1 0 -2.712715 4.514219 -1.073108 45 1 0 5.075809 -0.778212 2.323844 46 1 0 3.135915 -0.260935 -1.475290 47 1 0 7.215852 -0.104451 1.335064 48 1 0 5.296822 0.419187 -2.483088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744386 4.675410 0.000000 4 O 4.596174 4.267137 6.292371 0.000000 5 N 5.057263 3.612430 6.180057 2.931917 0.000000 6 N 2.560017 5.332317 8.711820 3.122595 4.813931 7 N 5.913751 4.733485 6.521547 2.773188 1.349557 8 N 7.137458 4.961892 6.344055 4.780263 2.187891 9 N 9.346042 12.853847 15.787931 9.554020 11.120617 10 C 3.849534 2.893566 5.668576 1.404423 2.473908 11 C 2.830276 3.087524 6.363494 2.390096 3.835016 12 C 3.655188 2.960623 6.377707 2.405325 1.448133 13 C 5.008280 2.369542 4.135255 2.417592 2.906510 14 C 3.917941 4.080577 6.375385 2.818382 5.020785 15 C 1.747005 4.142339 7.832193 3.016254 4.302275 16 C 5.222216 1.350340 3.589083 3.734586 3.465104 17 C 6.249063 3.613356 3.610214 2.745118 3.649663 18 C 2.535363 6.254202 9.968309 4.388141 5.656503 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395761 4.108252 2.353429 4.133879 4.647121 21 C 5.939158 3.807050 6.069665 4.200000 1.340823 22 C 1.710497 6.002156 10.143502 5.124940 5.859988 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635114 11.128235 5.189161 6.620516 25 C 7.055257 5.363238 6.576582 4.013968 2.087977 26 C 4.698417 8.709029 12.423468 6.536497 7.700243 27 C 4.972845 8.081554 11.081764 4.941133 6.764446 28 C 6.072907 9.988331 13.529936 7.465467 8.732928 29 C 6.289796 9.444310 12.303555 6.110448 7.916622 30 C 6.761411 10.323728 13.480311 7.286281 8.834014 31 C 8.185731 11.715194 14.740761 8.513600 10.076314 32 H 2.767322 2.329912 6.071619 3.302971 4.099134 33 H 3.258680 3.891408 7.434633 2.590971 2.072421 34 H 3.393668 2.307537 6.344914 3.353597 2.058699 35 H 4.382875 4.941033 6.928913 2.531849 5.190739 36 H 4.786451 3.888458 5.438723 3.106308 5.164700 37 H 3.829666 4.586419 7.060102 3.847273 5.932811 38 H 5.193057 4.597710 6.379710 0.976569 2.439054 39 H 6.457738 4.491120 4.495500 2.324101 3.846762 40 H 6.933483 2.569959 2.608208 5.837237 5.206107 41 H 8.351493 5.192143 2.596898 4.754388 5.442258 42 H 5.844816 3.434040 6.098079 4.874763 2.130482 43 H 2.445334 6.812473 11.102948 6.169359 6.683895 44 H 7.989691 6.364157 7.067373 4.607778 3.129213 45 H 4.428918 8.668007 12.652670 7.015488 7.899794 46 H 4.904779 7.478003 10.168768 4.045747 6.162003 47 H 6.771403 10.836542 14.517381 8.493490 9.611037 48 H 7.113950 9.933422 12.431664 6.285083 8.261612 6 7 8 9 10 6 N 0.000000 7 N 5.093860 0.000000 8 N 6.965364 2.252685 0.000000 9 N 7.608586 10.732664 12.733335 0.000000 10 C 3.231027 2.969149 4.488063 10.390966 0.000000 11 C 2.494444 4.447381 5.929843 10.046222 1.559949 12 C 3.587389 2.425713 3.605246 10.452447 1.545801 13 C 4.669496 3.409315 4.386258 11.829990 1.533406 14 C 3.018700 5.376510 7.009949 10.085424 2.550058 15 C 1.298410 4.884403 6.488620 8.867692 2.553584 16 C 5.519615 4.296036 4.660125 12.929215 2.574570 17 C 5.495453 3.688782 4.700502 12.221534 2.546878 18 C 1.376538 5.988211 7.756344 6.861724 4.435858 19 C 6.849060 5.215027 5.202913 14.224235 3.864197 20 C 6.830160 4.713700 5.236715 13.573410 3.841978 21 C 6.059517 2.196954 1.323589 12.315283 3.594885 22 C 2.313969 6.459840 7.932400 7.769691 4.804967 23 C 7.391216 5.364013 5.450417 14.494098 4.329288 24 C 2.453235 6.715183 8.616263 5.392293 5.549709 25 C 6.403320 1.322766 1.352570 11.779384 4.116815 26 C 3.743583 7.843506 9.628999 4.830631 6.819534 27 C 2.828322 6.593532 8.676864 4.831219 5.637016 28 C 4.877515 8.717824 10.571910 3.509223 7.924438 29 C 4.213421 7.607496 9.708880 3.509459 6.928432 30 C 5.069992 8.616232 10.612887 2.590976 7.976484 31 C 6.464282 9.754641 11.758500 1.162664 9.295740 32 H 3.327768 4.959194 6.082606 10.933767 2.142261 33 H 2.973494 2.730990 4.162072 9.481149 2.159816 34 H 4.068048 3.300851 3.916560 11.132498 2.193591 35 H 2.788848 5.287422 7.161707 9.302593 2.828848 36 H 4.057098 5.499162 6.959210 11.051073 2.764489 37 H 3.250421 6.381109 7.969322 10.119529 3.498868 38 H 3.788991 1.921083 4.050874 9.739615 1.932029 39 H 5.268676 3.537903 4.939556 11.520551 2.709161 40 H 7.581045 6.051620 5.758112 15.063354 4.726865 41 H 7.571780 5.289403 5.822704 13.982355 4.712033 42 H 6.410616 3.226026 2.152658 12.919534 4.004138 43 H 3.358020 7.318705 8.674568 7.741229 5.824128 44 H 7.106040 2.102384 2.149528 11.945145 4.950609 45 H 4.108468 8.207138 9.827692 5.631446 7.095082 46 H 2.446466 5.910849 8.072641 5.650422 4.878906 47 H 5.844312 9.637608 11.410544 3.492108 8.893784 48 H 4.842072 7.792265 9.956898 3.492741 7.269969 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526587 0.000000 14 C 1.529562 3.901767 3.066596 0.000000 15 C 1.504677 2.906201 3.870958 2.486012 0.000000 16 C 3.155066 3.098708 1.395178 3.813340 4.486573 17 C 3.570427 3.635356 1.396259 3.628689 4.915858 18 C 3.672386 4.450067 5.905613 4.275583 2.218706 19 C 4.435435 4.400205 2.450312 4.832652 5.824593 20 C 4.744326 4.800108 2.441085 4.681999 6.168762 21 C 4.896137 2.530895 3.609395 6.111049 5.431425 22 C 3.910861 4.571918 6.187066 4.756943 2.436324 23 C 5.069577 5.082637 2.795977 5.174556 6.526060 24 C 4.938479 5.579383 7.045106 5.325980 3.582492 25 C 5.634061 3.474976 4.213485 6.560471 6.142902 26 C 6.169029 6.680364 8.326405 6.619372 4.728363 27 C 5.218733 5.879341 7.078498 5.346647 4.120670 28 C 7.360456 7.819880 9.434202 7.689470 5.975599 29 C 6.581108 7.145083 8.348363 6.620436 5.505802 30 C 7.542309 8.028120 9.448999 7.694526 6.305353 31 C 8.916466 9.353507 10.749533 8.998842 7.715508 32 H 1.094338 2.812375 2.633425 2.149596 2.107378 33 H 2.798785 1.093063 3.463445 4.149489 2.579417 34 H 2.762769 1.089946 2.829965 4.230687 3.124615 35 H 2.165285 4.185052 3.537855 1.091004 2.743844 36 H 2.170604 4.234955 2.692042 1.092993 3.440921 37 H 2.162965 4.699323 4.008163 1.093023 2.718732 38 H 3.220058 2.409688 2.726981 3.781571 3.745990 39 H 3.762051 3.869207 2.130365 3.645980 4.943628 40 H 5.145078 5.084905 3.426300 5.607275 6.464680 41 H 5.629093 5.707683 3.426359 5.391073 7.026981 42 H 5.086417 2.870325 3.919305 6.387189 5.615914 43 H 4.944806 5.449417 7.188724 5.797068 3.496164 44 H 6.481069 4.457976 5.010577 7.275198 6.979241 45 H 6.356977 6.821723 8.582028 6.943393 4.859585 46 H 4.565263 5.319818 6.249180 4.562552 3.713306 47 H 8.300212 8.702478 10.410440 8.674005 6.872180 48 H 7.043972 7.603537 8.609267 6.935489 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640203 6.814407 0.000000 19 C 1.384617 2.782722 7.998779 0.000000 20 C 2.758214 1.391172 8.149170 2.424695 0.000000 21 C 3.745311 4.286217 6.826589 4.501882 4.967784 22 C 6.654423 7.289138 1.372956 8.007528 8.555851 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917249 7.797269 1.469653 9.267133 9.165167 25 C 4.877485 4.314640 7.252737 5.542817 5.040404 26 C 9.117264 9.143819 2.509710 10.483641 10.510465 27 C 8.134045 7.595413 2.481104 9.431148 8.962628 28 C 10.316560 10.141584 3.778456 11.674558 11.520317 29 C 9.455099 8.764222 3.760557 10.735233 10.121021 30 C 10.473478 9.976796 4.270777 11.794304 11.348965 31 C 11.820086 11.195739 5.699069 13.126208 12.557831 32 H 2.736681 3.856280 4.305575 3.967595 4.823014 33 H 4.135622 4.487364 3.628997 5.466150 5.742807 34 H 2.891524 4.123745 4.787529 4.167548 5.117437 35 H 4.547966 3.839398 4.089616 5.566186 4.988437 36 H 3.346875 3.002571 5.342234 4.128449 3.842502 37 H 4.527266 4.630622 4.294425 5.488917 5.574105 38 H 4.015298 2.893613 4.928911 5.068975 4.213255 39 H 3.351924 1.084164 6.606349 3.866825 2.148123 40 H 2.152413 3.866108 8.650604 1.083441 3.410892 41 H 3.842251 2.165456 8.917692 3.400460 1.084122 42 H 3.676851 4.781632 7.099859 4.361798 5.342946 43 H 7.572989 8.328517 2.219779 8.915400 9.581956 44 H 5.763334 4.862448 7.957132 6.323668 5.493019 45 H 9.229166 9.525508 2.744171 10.600343 10.868320 46 H 7.384898 6.650344 2.668779 8.634324 8.002529 47 H 11.240531 11.164853 4.653911 12.608445 12.543380 48 H 9.804598 8.857474 4.628133 11.028415 10.178934 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829614 2.537069 9.800783 0.000000 25 C 2.089270 7.654292 5.589881 7.957312 0.000000 26 C 8.832668 3.023198 11.093407 1.402932 9.030889 27 C 8.047884 3.775624 9.772340 1.402361 7.829661 28 C 9.883700 4.406606 12.200202 2.424394 9.869745 29 C 9.186333 4.956929 11.007017 2.425275 8.778828 30 C 10.048867 5.215255 12.166246 2.801318 9.758913 31 C 11.280974 6.619917 13.437584 4.229629 10.842736 32 H 4.931906 4.210316 4.841199 5.685562 6.023755 33 H 3.201053 3.814171 6.125388 4.663065 3.870511 34 H 2.644232 4.596517 5.107456 6.057372 4.134354 35 H 6.395110 4.866663 5.723234 4.890122 6.515688 36 H 6.130186 5.780586 4.312070 6.390249 6.560773 37 H 6.992297 4.638639 5.929247 5.349227 7.579694 38 H 3.676264 5.656403 5.115772 5.627215 3.138912 39 H 4.673750 7.271887 3.372220 7.420033 4.258738 40 H 5.013406 8.508985 2.162168 9.982599 6.291852 41 H 5.752758 9.428341 2.144646 9.837156 5.505427 42 H 1.081205 6.933277 5.137670 8.217542 3.149054 43 H 7.602570 1.080620 9.816408 2.947111 8.460685 44 H 3.135040 8.473542 6.176473 8.521496 1.081467 45 H 8.943918 2.725101 11.329541 2.165032 9.367269 46 H 7.484316 4.041589 8.876803 2.146438 7.166989 47 H 10.711814 5.065642 13.185150 3.407463 10.756006 48 H 9.546837 5.899340 11.167850 3.408633 8.921411 26 27 28 29 30 26 C 0.000000 27 C 2.413959 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702519 5.025949 6.817203 6.260289 7.062876 34 H 7.053624 6.555965 8.283103 7.862451 8.645860 35 H 6.244953 4.653548 7.180724 5.842733 7.012861 36 H 7.699539 6.337460 8.754576 7.578616 8.706226 37 H 6.537521 5.502414 7.626165 6.755861 7.725596 38 H 6.922937 5.327580 7.787144 6.403504 7.564769 39 H 8.795945 7.039940 9.685886 8.116377 9.387819 40 H 11.140767 10.254008 12.380395 11.585537 12.589342 41 H 11.208743 9.502853 12.145394 10.583456 11.865328 42 H 9.153950 8.592498 10.284707 9.786682 10.578004 43 H 2.914428 4.322626 4.250866 5.322121 5.296487 44 H 9.592732 8.246983 10.320202 9.076761 10.086839 45 H 1.084895 3.404091 2.129714 3.873942 3.387454 46 H 3.392571 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873964 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383218 3.255805 0.000000 34 H 10.010101 2.600616 1.779354 0.000000 35 H 8.253090 3.058782 4.262401 4.742003 0.000000 36 H 9.983806 2.497202 4.715108 4.522257 1.776199 37 H 9.031838 2.474097 4.856208 4.871229 1.774236 38 H 8.735629 4.031688 2.595636 3.460936 3.485597 39 H 10.538122 4.316427 4.524816 4.583170 3.536992 40 H 13.947913 4.492466 6.144168 4.647934 6.436423 41 H 13.011154 5.802984 6.595910 6.117649 5.550418 42 H 11.855964 4.892690 3.584185 2.543373 6.828184 43 H 6.630473 5.142542 4.653852 5.377285 5.923107 44 H 11.074886 6.955243 4.764894 5.186570 7.110786 45 H 4.579412 6.841220 5.856331 7.034280 6.728319 46 H 4.595253 5.568601 4.593133 6.087216 3.763513 47 H 2.674680 8.952488 7.678748 9.101117 8.210788 48 H 2.674657 8.044200 6.785157 8.412914 6.041976 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982983 4.816795 0.000000 39 H 3.162423 4.703815 2.407404 0.000000 40 H 4.931219 6.133255 6.047596 4.950176 0.000000 41 H 4.514493 6.282100 4.762327 2.498998 4.299215 42 H 6.394153 7.165922 4.506788 5.344417 4.653160 43 H 6.815870 5.598948 6.650997 8.332538 9.348851 44 H 7.244238 8.325865 3.662453 4.640438 7.107581 45 H 8.027100 6.782293 7.417482 9.289725 11.168853 46 H 5.484345 4.851121 4.469466 6.039981 9.508650 47 H 9.750143 8.557802 8.798283 10.735768 13.276483 48 H 7.809764 7.143795 6.524793 8.104686 11.935955 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473575 7.597263 0.000000 44 H 5.767292 4.166341 9.282232 0.000000 45 H 11.639342 9.143413 2.246285 10.010506 0.000000 46 H 8.494841 8.088592 4.796006 7.561106 4.296997 47 H 13.190820 11.066195 4.697562 11.211951 2.451820 48 H 10.536337 10.233230 6.345080 9.105493 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760331 0.0623247 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3876650543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2114 127. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003051 -0.000001878 2 9 0.000000376 -0.000002213 -0.000000804 3 9 -0.000000106 0.000001163 -0.000000175 4 8 -0.000000357 0.000001464 0.000000710 5 7 -0.000000053 -0.000000989 0.000002658 6 7 0.000000064 -0.000000146 -0.000001306 7 7 -0.000000392 0.000000319 0.000003519 8 7 -0.000000224 -0.000001138 0.000004988 9 7 -0.000000251 0.000002451 -0.000000001 10 6 -0.000000028 0.000000065 -0.000000157 11 6 0.000000143 -0.000000296 -0.000001595 12 6 0.000000053 -0.000001343 0.000001301 13 6 0.000000089 0.000000353 0.000000282 14 6 0.000000053 0.000001111 -0.000002536 15 6 0.000000146 -0.000000926 -0.000001706 16 6 0.000000224 -0.000000781 -0.000000368 17 6 -0.000000211 0.000001734 0.000000311 18 6 0.000000351 -0.000001206 -0.000001442 19 6 0.000000136 -0.000000581 -0.000000447 20 6 -0.000000155 0.000002106 0.000000227 21 6 0.000000000 -0.000001775 0.000003579 22 6 0.000000214 -0.000002421 -0.000001629 23 6 -0.000000220 0.000000873 -0.000000163 24 6 0.000000112 -0.000000346 -0.000001082 25 6 -0.000000084 0.000000108 0.000004538 26 6 0.000000039 -0.000001186 -0.000001155 27 6 -0.000000095 0.000001164 -0.000000356 28 6 0.000000250 -0.000000293 -0.000001178 29 6 -0.000000143 0.000001978 -0.000000575 30 6 -0.000000179 0.000001062 -0.000000342 31 6 -0.000000199 0.000001905 -0.000000310 32 1 0.000000156 -0.000001330 -0.000001945 33 1 0.000000102 -0.000001427 0.000001317 34 1 0.000000217 -0.000002418 0.000000830 35 1 -0.000000114 0.000001914 -0.000002237 36 1 -0.000000047 0.000001399 -0.000002737 37 1 0.000000174 0.000000650 -0.000003790 38 1 -0.000000222 0.000001322 0.000001660 39 1 -0.000000427 0.000002661 0.000000571 40 1 0.000000172 -0.000001467 -0.000000815 41 1 -0.000000375 0.000003203 0.000000553 42 1 0.000000212 -0.000002990 0.000003103 43 1 0.000000581 -0.000003402 -0.000001815 44 1 -0.000000461 0.000001075 0.000005613 45 1 0.000000225 -0.000002325 -0.000001497 46 1 -0.000000252 0.000001873 -0.000000653 47 1 0.000000164 -0.000001035 -0.000001033 48 1 -0.000000314 0.000003130 -0.000000033 ------------------------------------------------------------------- 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 0.000000300 RMS 0.000000064 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= -1.82D-11 DEPred=-2.95D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 1.50D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00177 0.00271 0.00338 0.00482 Eigenvalues --- 0.00539 0.00996 0.01232 0.01426 0.01495 Eigenvalues --- 0.01800 0.01897 0.01929 0.02036 0.02072 Eigenvalues --- 0.02117 0.02137 0.02145 0.02178 0.02184 Eigenvalues --- 0.02188 0.02204 0.02211 0.02218 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02287 0.02479 Eigenvalues --- 0.02519 0.02792 0.02945 0.03851 0.04724 Eigenvalues --- 0.04884 0.04934 0.05150 0.05448 0.05617 Eigenvalues --- 0.05689 0.05882 0.05997 0.06191 0.06884 Eigenvalues --- 0.06957 0.08096 0.08969 0.09358 0.12235 Eigenvalues --- 0.14264 0.14709 0.15645 0.15931 0.15991 Eigenvalues --- 0.15997 0.16004 0.16007 0.16014 0.16026 Eigenvalues --- 0.16051 0.16074 0.16179 0.16546 0.16654 Eigenvalues --- 0.17555 0.18788 0.20185 0.21991 0.22145 Eigenvalues --- 0.22639 0.22844 0.23363 0.23787 0.24070 Eigenvalues --- 0.24238 0.24552 0.24578 0.24813 0.24971 Eigenvalues --- 0.25021 0.25359 0.25887 0.26411 0.26598 Eigenvalues --- 0.27606 0.28061 0.29021 0.29457 0.30978 Eigenvalues --- 0.32034 0.33293 0.33841 0.34442 0.34461 Eigenvalues --- 0.34505 0.34554 0.34806 0.35107 0.35255 Eigenvalues --- 0.35406 0.35410 0.35422 0.35489 0.35518 Eigenvalues --- 0.35574 0.35661 0.35849 0.36016 0.36149 Eigenvalues --- 0.36583 0.40933 0.41710 0.42172 0.42484 Eigenvalues --- 0.42813 0.43803 0.44741 0.45550 0.45954 Eigenvalues --- 0.46680 0.47010 0.47518 0.47587 0.47726 Eigenvalues --- 0.48030 0.48804 0.49480 0.50499 0.52180 Eigenvalues --- 0.53294 0.54442 0.55832 0.57078 0.61412 Eigenvalues --- 0.64619 0.65263 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.13618034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38952 0.61048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65398 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 0.00000 1.94173 A16 1.96969 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 0.00000 0.00000 1.90043 A20 1.87276 0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92532 -0.00000 0.00000 -0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 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0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 -0.00000 0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 -0.00000 0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 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-3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.055347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701242 2.561147 2 9 0 -3.564276 -1.136544 1.728037 3 9 0 -6.998699 -1.092968 -1.444076 4 8 0 -0.864833 0.296927 -1.249651 5 7 0 -2.136026 2.031917 0.742837 6 7 0 1.551057 -1.019861 0.226888 7 7 0 -1.834004 2.740197 -0.365507 8 7 0 -3.515838 3.729766 0.760005 9 7 0 8.659845 0.910569 -1.678154 10 6 0 -1.554992 -0.206816 -0.135054 11 6 0 -0.884041 -1.560004 0.255006 12 6 0 -1.434363 0.798749 1.032760 13 6 0 -3.029967 -0.450545 -0.476198 14 6 0 -0.801521 -2.504278 -0.945451 15 6 0 0.479772 -1.381620 0.865125 16 6 0 -3.962330 -0.899192 0.459717 17 6 0 -3.507837 -0.231902 -1.769788 18 6 0 2.651014 -0.965478 1.052718 19 6 0 -5.296969 -1.122619 0.166490 20 6 0 -4.838915 -0.442224 -2.115263 21 6 0 -3.140275 2.632369 1.397626 22 6 0 2.402193 -1.304161 2.359772 23 6 0 -5.712396 -0.884574 -1.134743 24 6 0 3.947890 -0.566657 0.487975 25 6 0 -2.691332 3.746102 -0.312081 26 6 0 5.110712 -0.517439 1.271328 27 6 0 4.034009 -0.224317 -0.869229 28 6 0 6.322857 -0.138576 0.720269 29 6 0 5.241294 0.156062 -1.432114 30 6 0 6.395148 0.201129 -0.638441 31 6 0 7.643575 0.592238 -1.211623 32 1 0 -1.525267 -2.012115 1.017896 33 1 0 -0.377232 1.029858 1.187188 34 1 0 -1.850598 0.392120 1.954380 35 1 0 -0.146630 -2.086577 -1.711566 36 1 0 -1.792517 -2.664868 -1.377621 37 1 0 -0.401240 -3.472222 -0.633107 38 1 0 -1.066722 1.250770 -1.305426 39 1 0 -2.801720 0.106005 -2.519873 40 1 0 -5.983995 -1.469807 0.928921 41 1 0 -5.197446 -0.269372 -3.123676 42 1 0 -3.552940 2.246188 2.319350 43 1 0 3.084807 -1.343943 3.196548 44 1 0 -2.712746 4.514232 -1.073060 45 1 0 5.075793 -0.778110 2.323862 46 1 0 3.135944 -0.261032 -1.475321 47 1 0 7.215843 -0.104379 1.335076 48 1 0 5.296858 0.419058 -2.483125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744388 4.675410 0.000000 4 O 4.596158 4.267137 6.292371 0.000000 5 N 5.057239 3.612431 6.180056 2.931917 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813953 7 N 5.913726 4.733486 6.521545 2.773189 1.349557 8 N 7.137432 4.961895 6.344057 4.780265 2.187891 9 N 9.346041 12.853868 15.787937 9.554038 11.120677 10 C 3.849522 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363493 2.390096 3.835016 12 C 3.655165 2.960624 6.377707 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080570 6.375378 2.818385 5.020786 15 C 1.747005 4.142343 7.832194 3.016249 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968310 4.388137 5.656515 19 C 6.530158 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939134 3.807053 6.069666 4.200001 1.340823 22 C 1.710497 6.002161 10.143503 5.124927 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635127 11.128236 5.189164 6.620542 25 C 7.055231 5.363240 6.576582 4.013969 2.087977 26 C 4.698415 8.709035 12.423465 6.536487 7.700242 27 C 4.972846 8.081577 11.081771 4.941160 6.764516 28 C 6.072906 9.988340 13.529935 7.465463 8.732941 29 C 6.289797 9.444334 12.303563 6.110476 7.916698 30 C 6.761411 10.323745 13.480315 7.286294 8.834062 31 C 8.185730 11.715213 14.740765 8.513616 10.076368 32 H 2.767325 2.329911 6.071623 3.302971 4.099131 33 H 3.258650 3.891408 7.434633 2.590970 2.072421 34 H 3.393649 2.307539 6.344914 3.353597 2.058699 35 H 4.382885 4.941025 6.928900 2.531851 5.190740 36 H 4.786460 3.888446 5.438714 3.106316 5.164700 37 H 3.829685 4.586413 7.060098 3.847275 5.932811 38 H 5.193036 4.597710 6.379709 0.976569 2.439054 39 H 6.457731 4.491120 4.495500 2.324101 3.846760 40 H 6.933487 2.569959 2.608207 5.837237 5.206108 41 H 8.351490 5.192143 2.596898 4.754388 5.442256 42 H 5.844793 3.434043 6.098081 4.874763 2.130481 43 H 2.445334 6.812477 11.102950 6.169343 6.683879 44 H 7.989664 6.364159 7.067372 4.607779 3.129213 45 H 4.428915 8.668003 12.652662 7.015464 7.899761 46 H 4.904781 7.478032 10.168780 4.045795 6.162103 47 H 6.771401 10.836547 14.517376 8.493479 9.611034 48 H 7.113951 9.933452 12.431676 6.285125 8.261713 6 7 8 9 10 6 N 0.000000 7 N 5.093880 0.000000 8 N 6.965386 2.252685 0.000000 9 N 7.608587 10.732728 12.733410 0.000000 10 C 3.231035 2.969148 4.488064 10.390986 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587410 2.425713 3.605245 10.452492 1.545800 13 C 4.669500 3.409313 4.386259 11.830005 1.533406 14 C 3.018691 5.376512 7.009950 10.085409 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519620 4.296035 4.660127 12.929231 2.574570 17 C 5.495453 3.688780 4.700503 12.221543 2.546878 18 C 1.376538 5.988220 7.756356 6.861724 4.435860 19 C 6.849064 5.215026 5.202916 14.224248 3.864197 20 C 6.830160 4.713697 5.236716 13.573416 3.841978 21 C 6.059539 2.196954 1.323589 12.315350 3.594885 22 C 2.313969 6.459825 7.932387 7.769689 4.804960 23 C 7.391217 5.364011 5.450419 14.494106 4.329288 24 C 2.453236 6.715207 8.616292 5.392293 5.549717 25 C 6.403340 1.322766 1.352570 11.779457 4.116815 26 C 3.743584 7.843500 9.628996 4.830631 6.819531 27 C 2.828323 6.593607 8.676944 4.831219 5.637043 28 C 4.877516 8.717834 10.571924 3.509223 7.924440 29 C 4.213423 7.607578 9.708971 3.509459 6.928460 30 C 5.069993 8.616281 10.612944 2.590976 7.976500 31 C 6.464283 9.754699 11.758567 1.162664 9.295759 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973520 2.730990 4.162071 9.481201 2.159816 34 H 4.068068 3.300852 3.916560 11.132542 2.193591 35 H 2.788840 5.287424 7.161709 9.302580 2.828847 36 H 4.057091 5.499166 6.959211 11.051060 2.764491 37 H 3.250405 6.381111 7.969323 10.119498 3.498868 38 H 3.789000 1.921084 4.050876 9.739649 1.932029 39 H 5.268675 3.537900 4.939556 11.520559 2.709161 40 H 7.581049 6.051619 5.758115 15.063368 4.726865 41 H 7.571777 5.289400 5.822705 13.982357 4.712032 42 H 6.410637 3.226026 2.152659 12.919599 4.004138 43 H 3.358020 7.318684 8.674548 7.741226 5.824120 44 H 7.106058 2.102384 2.149528 11.945222 4.950610 45 H 4.108468 8.207099 9.827651 5.631446 7.095066 46 H 2.446467 5.910960 8.072754 5.650422 4.878948 47 H 5.844312 9.637600 11.410537 3.492107 8.893781 48 H 4.842074 7.792380 9.957022 3.492741 7.270007 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066593 0.000000 15 C 1.504677 2.906204 3.870958 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570427 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905615 4.275579 2.218706 19 C 4.435434 4.400205 2.450312 4.832644 5.824596 20 C 4.744327 4.800107 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579406 7.045112 5.325973 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680365 8.326402 6.619375 4.728362 27 C 5.218734 5.879398 7.078517 5.346623 4.120672 28 C 7.360457 7.819891 9.434203 7.689469 5.975600 29 C 6.581109 7.145142 8.348384 6.620413 5.505803 30 C 7.542310 8.028158 9.449010 7.694513 6.305353 31 C 8.916468 9.353549 10.749547 8.998828 7.715509 32 H 1.094338 2.812372 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185055 3.537848 1.091004 2.743844 36 H 2.170604 4.234955 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718731 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762052 3.869206 2.130365 3.645982 4.943625 40 H 5.145077 5.084906 3.426300 5.607266 6.464683 41 H 5.629093 5.707682 3.426359 5.391070 7.026979 42 H 5.086417 2.870324 3.919305 6.387187 5.615917 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979241 45 H 6.356976 6.821698 8.582015 6.943405 4.859583 46 H 4.565265 5.319898 6.249209 4.562515 3.713308 47 H 8.300213 8.702477 10.410436 8.674010 6.872180 48 H 7.043974 7.603614 8.609296 6.935457 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286218 6.826602 4.501885 4.967785 22 C 6.654424 7.289133 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917256 7.797269 1.469653 9.267139 9.165166 25 C 4.877486 4.314639 7.252746 5.542818 5.040402 26 C 9.117265 9.143812 2.509710 10.483641 10.510458 27 C 8.134063 7.595426 2.481104 9.431162 8.962637 28 C 10.316564 10.141580 3.778455 11.674562 11.520313 29 C 9.455119 8.764236 3.760558 10.735248 10.121030 30 C 10.473491 9.976802 4.270777 11.794314 11.348968 31 C 11.820100 11.195747 5.699069 13.126219 12.557836 32 H 2.736684 3.856284 4.305575 3.967598 4.823019 33 H 4.135622 4.487363 3.629011 5.466150 5.742806 34 H 2.891525 4.123745 4.787544 4.167549 5.117437 35 H 4.547957 3.839390 4.089614 5.566175 4.988427 36 H 3.346865 3.002572 5.342232 4.128437 3.842499 37 H 4.527262 4.630622 4.294418 5.488911 5.574104 38 H 4.015297 2.893612 4.928911 5.068975 4.213253 39 H 3.351924 1.084164 6.606345 3.866825 2.148123 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165456 8.917688 3.400460 1.084122 42 H 3.676853 4.781633 7.099873 4.361801 5.342947 43 H 7.572991 8.328510 2.219779 8.915403 9.581952 44 H 5.763335 4.862446 7.957140 6.323669 5.493017 45 H 9.229158 9.525493 2.744170 10.600337 10.868306 46 H 7.384924 6.650367 2.668779 8.634344 8.002545 47 H 11.240531 11.164845 4.653911 12.608445 12.543372 48 H 9.804624 8.857496 4.628133 11.028436 10.178950 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829643 2.537068 9.800785 0.000000 25 C 2.089270 7.654277 5.589880 7.957339 0.000000 26 C 8.832668 3.023196 11.093404 1.402932 9.030883 27 C 8.047958 3.775624 9.772350 1.402361 7.829741 28 C 9.883715 4.406605 12.200201 2.424394 9.869756 29 C 9.186415 4.956929 11.007028 2.425275 8.778919 30 C 10.048920 5.215254 12.166252 2.801318 9.758968 31 C 11.281035 6.619915 13.437591 4.229629 10.842801 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201052 3.814158 6.125388 4.663093 3.870510 34 H 2.644232 4.596514 5.107456 6.057397 4.134354 35 H 6.395110 4.866669 5.723223 4.890116 6.515690 36 H 6.130185 5.780590 4.312062 6.390243 6.560776 37 H 6.992297 4.638647 5.929243 5.349212 7.579695 38 H 3.676266 5.656388 5.115771 5.627225 3.138913 39 H 4.673750 7.271879 3.372220 7.420030 4.258737 40 H 5.013409 8.508991 2.162168 9.982607 6.291853 41 H 5.752758 9.428336 2.144646 9.837153 5.505425 42 H 1.081205 6.933269 5.137672 8.217571 3.149054 43 H 7.602554 1.080620 9.816409 2.947110 8.460663 44 H 3.135041 8.473525 6.176473 8.521521 1.081467 45 H 8.943883 2.725097 11.329532 2.165031 9.367226 46 H 7.484418 4.041590 8.876818 2.146438 7.167105 47 H 10.711811 5.065640 13.185146 3.407463 10.755996 48 H 9.546946 5.899340 11.167867 3.408633 8.921537 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806944 6.137019 8.074143 7.515976 8.388973 33 H 5.702520 5.026018 6.817217 6.260360 7.062921 34 H 7.053630 6.556017 8.283118 7.862506 8.645897 35 H 6.244957 4.653524 7.180725 5.842709 7.012850 36 H 7.699542 6.337441 8.754576 7.578596 8.706216 37 H 6.537524 5.502370 7.626160 6.755816 7.725570 38 H 6.922927 5.327626 7.787144 6.403554 7.564795 39 H 8.795934 7.039952 9.685879 8.116391 9.387823 40 H 11.140770 10.254023 12.380401 11.585553 12.589354 41 H 11.208734 9.502858 12.145387 10.583462 11.865328 42 H 9.153953 8.592568 10.284723 9.786760 10.578055 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592724 8.247065 10.320212 9.076856 10.086896 45 H 1.084895 3.404091 2.129714 3.873942 3.387454 46 H 3.392571 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383267 3.255801 0.000000 34 H 10.010143 2.600612 1.779354 0.000000 35 H 8.253078 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715111 4.522253 1.776199 37 H 9.031809 2.474098 4.856209 4.871228 1.774236 38 H 8.735659 4.031688 2.595636 3.460936 3.485599 39 H 10.538127 4.316431 4.524815 4.583169 3.536987 40 H 13.947925 4.492468 6.144169 4.647935 6.436412 41 H 13.011155 5.802989 6.595909 6.117648 5.550408 42 H 11.856023 4.892686 3.584183 2.543372 6.828183 43 H 6.630470 5.142544 4.653834 5.377278 5.923114 44 H 11.074955 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841221 5.856301 7.034262 6.728333 46 H 4.595253 5.568600 4.593230 6.087287 3.763471 47 H 2.674679 8.952489 7.678747 9.101121 8.210795 48 H 2.674657 8.044199 6.785247 8.412984 6.041943 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816797 0.000000 39 H 3.162430 4.703818 2.407402 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498998 4.299214 42 H 6.394149 7.165921 4.506788 5.344417 4.653164 43 H 6.815876 5.598960 6.650978 8.332528 9.348858 44 H 7.244242 8.325867 3.662454 4.640436 7.107582 45 H 8.027111 6.782315 7.417451 9.289706 11.168850 46 H 5.484314 4.851055 4.469542 6.040004 9.508669 47 H 9.750148 8.557808 8.798271 10.735756 13.276486 48 H 7.809736 7.143735 6.524865 8.104709 11.935975 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473570 7.597250 0.000000 44 H 5.767290 4.166341 9.282208 0.000000 45 H 11.639327 9.143382 2.246280 10.010459 0.000000 46 H 8.494853 8.088687 4.796006 7.561225 4.296996 47 H 13.190809 11.066194 4.697558 11.211939 2.451821 48 H 10.536349 10.233332 6.345079 9.105629 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760335 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870144351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2427 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000535 -0.000002896 -0.000001972 2 9 0.000000363 -0.000002221 -0.000000730 3 9 -0.000000132 0.000001161 -0.000000180 4 8 -0.000000272 0.000001442 0.000000629 5 7 0.000000066 -0.000001039 0.000002606 6 7 0.000000087 -0.000000179 -0.000001227 7 7 -0.000000352 0.000000287 0.000003598 8 7 -0.000000149 -0.000001008 0.000004738 9 7 -0.000000315 0.000002461 0.000000019 10 6 0.000000022 -0.000000008 -0.000000014 11 6 0.000000150 -0.000000295 -0.000001598 12 6 0.000000050 -0.000001279 0.000001226 13 6 0.000000038 0.000000338 0.000000129 14 6 0.000000024 0.000001050 -0.000002562 15 6 0.000000181 -0.000000942 -0.000001580 16 6 0.000000115 -0.000000811 -0.000000402 17 6 -0.000000162 0.000001760 0.000000358 18 6 0.000000222 -0.000001045 -0.000001383 19 6 0.000000097 -0.000000554 -0.000000500 20 6 -0.000000315 0.000002057 0.000000254 21 6 0.000000069 -0.000001857 0.000003544 22 6 0.000000328 -0.000002576 -0.000001672 23 6 -0.000000087 0.000000893 -0.000000118 24 6 0.000000102 -0.000000336 -0.000001071 25 6 -0.000000274 0.000000124 0.000004719 26 6 0.000000169 -0.000001145 -0.000001217 27 6 -0.000000127 0.000001184 -0.000000525 28 6 0.000000146 -0.000000381 -0.000001103 29 6 -0.000000141 0.000002000 -0.000000474 30 6 -0.000000133 0.000001095 -0.000000366 31 6 -0.000000149 0.000001888 -0.000000341 32 1 0.000000201 -0.000001330 -0.000001957 33 1 0.000000068 -0.000001407 0.000001326 34 1 0.000000215 -0.000002402 0.000000841 35 1 -0.000000101 0.000001923 -0.000002250 36 1 -0.000000037 0.000001407 -0.000002729 37 1 0.000000161 0.000000653 -0.000003804 38 1 -0.000000224 0.000001342 0.000001662 39 1 -0.000000395 0.000002654 0.000000581 40 1 0.000000204 -0.000001466 -0.000000795 41 1 -0.000000375 0.000003205 0.000000529 42 1 0.000000146 -0.000002961 0.000003202 43 1 0.000000546 -0.000003462 -0.000001845 44 1 -0.000000457 0.000001034 0.000005638 45 1 0.000000300 -0.000002348 -0.000001447 46 1 -0.000000223 0.000001890 -0.000000632 47 1 0.000000160 -0.000001062 -0.000001016 48 1 -0.000000345 0.000003163 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 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 0.000000159 RMS 0.000000033 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= 2.68D-11 DEPred=-2.06D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00182 0.00270 0.00336 0.00482 Eigenvalues --- 0.00539 0.00994 0.01231 0.01428 0.01498 Eigenvalues --- 0.01799 0.01902 0.01923 0.02032 0.02071 Eigenvalues --- 0.02111 0.02137 0.02146 0.02177 0.02185 Eigenvalues --- 0.02190 0.02204 0.02210 0.02217 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02287 0.02479 Eigenvalues --- 0.02519 0.02783 0.02957 0.03845 0.04621 Eigenvalues --- 0.04815 0.04927 0.05226 0.05439 0.05616 Eigenvalues --- 0.05688 0.05872 0.06005 0.06151 0.06905 Eigenvalues --- 0.06944 0.08090 0.08944 0.09347 0.12189 Eigenvalues --- 0.14172 0.14420 0.15619 0.15903 0.15990 Eigenvalues --- 0.15996 0.16003 0.16006 0.16014 0.16022 Eigenvalues --- 0.16051 0.16070 0.16181 0.16531 0.16673 Eigenvalues --- 0.17580 0.18717 0.20076 0.21992 0.22189 Eigenvalues --- 0.22656 0.22844 0.23347 0.23818 0.24078 Eigenvalues --- 0.24233 0.24501 0.24571 0.24787 0.24971 Eigenvalues --- 0.25011 0.25261 0.25858 0.26120 0.26600 Eigenvalues --- 0.27445 0.28084 0.29029 0.29451 0.30884 Eigenvalues --- 0.32010 0.33227 0.33840 0.34442 0.34451 Eigenvalues --- 0.34506 0.34557 0.34798 0.35118 0.35246 Eigenvalues --- 0.35406 0.35419 0.35422 0.35488 0.35516 Eigenvalues --- 0.35569 0.35648 0.35867 0.35943 0.36106 Eigenvalues --- 0.36555 0.40887 0.41704 0.42178 0.42493 Eigenvalues --- 0.42818 0.43496 0.44805 0.45528 0.45903 Eigenvalues --- 0.46625 0.46983 0.47510 0.47558 0.47718 Eigenvalues --- 0.48063 0.48812 0.49446 0.50203 0.52215 Eigenvalues --- 0.53294 0.54495 0.55853 0.57026 0.61362 Eigenvalues --- 0.64609 0.65374 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.04702592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75600 0.24400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.923763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701261 2.561144 2 9 0 -3.564273 -1.136535 1.728041 3 9 0 -6.998703 -1.092964 -1.444065 4 8 0 -0.864833 0.296918 -1.249657 5 7 0 -2.136017 2.031918 0.742828 6 7 0 1.551054 -1.019862 0.226889 7 7 0 -1.833995 2.740193 -0.365519 8 7 0 -3.515822 3.729772 0.759994 9 7 0 8.659836 0.910595 -1.678145 10 6 0 -1.554991 -0.206819 -0.135057 11 6 0 -0.884044 -1.560009 0.255007 12 6 0 -1.434358 0.798748 1.032753 13 6 0 -3.029967 -0.450546 -0.476197 14 6 0 -0.801525 -2.504285 -0.945448 15 6 0 0.479770 -1.381627 0.865125 16 6 0 -3.962329 -0.899188 0.459721 17 6 0 -3.507839 -0.231907 -1.769787 18 6 0 2.651012 -0.965485 1.052719 19 6 0 -5.296970 -1.122613 0.166498 20 6 0 -4.838918 -0.442228 -2.115258 21 6 0 -3.140261 2.632376 1.397618 22 6 0 2.402193 -1.304178 2.359770 23 6 0 -5.712398 -0.884572 -1.134735 24 6 0 3.947887 -0.566658 0.487977 25 6 0 -2.691319 3.746101 -0.312095 26 6 0 5.110711 -0.517452 1.271327 27 6 0 4.034002 -0.224299 -0.869223 28 6 0 6.322855 -0.138582 0.720270 29 6 0 5.241286 0.156087 -1.432106 30 6 0 6.395142 0.201142 -0.638436 31 6 0 7.643568 0.592258 -1.211616 32 1 0 -1.525270 -2.012116 1.017897 33 1 0 -0.377225 1.029854 1.187180 34 1 0 -1.850592 0.392123 1.954376 35 1 0 -0.146634 -2.086587 -1.711565 36 1 0 -1.792522 -2.664875 -1.377618 37 1 0 -0.401246 -3.472229 -0.633102 38 1 0 -1.066720 1.250762 -1.305435 39 1 0 -2.801723 0.105995 -2.519876 40 1 0 -5.983995 -1.469795 0.928931 41 1 0 -5.197451 -0.269379 -3.123672 42 1 0 -3.552925 2.246199 2.319344 43 1 0 3.084808 -1.343965 3.196545 44 1 0 -2.712732 4.514229 -1.073077 45 1 0 5.075795 -0.778137 2.323857 46 1 0 3.135934 -0.261005 -1.475312 47 1 0 7.215843 -0.104394 1.335074 48 1 0 5.296846 0.419098 -2.483113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596165 4.267136 6.292371 0.000000 5 N 5.057250 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332321 8.711819 3.122597 4.813943 7 N 5.913738 4.733485 6.521546 2.773188 1.349557 8 N 7.137444 4.961896 6.344062 4.780265 2.187891 9 N 9.346041 12.853859 15.787935 9.554032 11.120653 10 C 3.849528 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835015 12 C 3.655176 2.960623 6.377707 2.405325 1.448133 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917947 4.080571 6.375379 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249060 3.613356 3.610214 2.745118 3.649662 18 C 2.535363 6.254206 9.968309 4.388138 5.656510 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647121 21 C 5.939145 3.807054 6.069670 4.200000 1.340823 22 C 1.710497 6.002158 10.143501 5.124932 5.859982 23 C 7.489831 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635120 11.128235 5.189162 6.620531 25 C 7.055243 5.363240 6.576585 4.013969 2.087977 26 C 4.698415 8.709030 12.423464 6.536488 7.700238 27 C 4.972845 8.081567 11.081768 4.941151 6.764492 28 C 6.072906 9.988334 13.529934 7.465463 8.732931 29 C 6.289796 9.444325 12.303560 6.110467 7.916670 30 C 6.761410 10.323737 13.480313 7.286288 8.834042 31 C 8.185730 11.715204 14.740763 8.513610 10.076346 32 H 2.767324 2.329909 6.071619 3.302971 4.099132 33 H 3.258663 3.891407 7.434633 2.590971 2.072421 34 H 3.393659 2.307537 6.344914 3.353597 2.058699 35 H 4.382881 4.941026 6.928902 2.531850 5.190739 36 H 4.786455 3.888450 5.438716 3.106316 5.164702 37 H 3.829675 4.586415 7.060099 3.847275 5.932811 38 H 5.193046 4.597710 6.379710 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324102 3.846762 40 H 6.933485 2.569959 2.608207 5.837237 5.206108 41 H 8.351491 5.192143 2.596899 4.754388 5.442258 42 H 5.844803 3.434044 6.098085 4.874762 2.130481 43 H 2.445334 6.812475 11.102948 6.169350 6.683886 44 H 7.989677 6.364159 7.067375 4.607779 3.129213 45 H 4.428915 8.668000 12.652662 7.015469 7.899765 46 H 4.904780 7.478022 10.168776 4.045780 6.162071 47 H 6.771401 10.836542 14.517376 8.493480 9.611028 48 H 7.113951 9.933441 12.431673 6.285112 8.261679 6 7 8 9 10 6 N 0.000000 7 N 5.093871 0.000000 8 N 6.965376 2.252685 0.000000 9 N 7.608587 10.732703 12.733379 0.000000 10 C 3.231031 2.969148 4.488065 10.390979 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587401 2.425713 3.605246 10.452474 1.545800 13 C 4.669498 3.409313 4.386260 11.829999 1.533406 14 C 3.018695 5.376511 7.009951 10.085416 2.550058 15 C 1.298410 4.884403 6.488621 8.867693 2.553584 16 C 5.519617 4.296035 4.660129 12.929224 2.574570 17 C 5.495452 3.688781 4.700506 12.221539 2.546878 18 C 1.376538 5.988217 7.756350 6.861724 4.435859 19 C 6.849061 5.215027 5.202919 14.224242 3.864197 20 C 6.830159 4.713698 5.236720 13.573414 3.841978 21 C 6.059529 2.196954 1.323589 12.315321 3.594886 22 C 2.313969 6.459832 7.932392 7.769689 4.804963 23 C 7.391216 5.364012 5.450423 14.494103 4.329288 24 C 2.453236 6.715197 8.616278 5.392293 5.549714 25 C 6.403331 1.322766 1.352570 11.779428 4.116815 26 C 3.743584 7.843498 9.628990 4.830630 6.819530 27 C 2.828322 6.593582 8.676916 4.831220 5.637034 28 C 4.877516 8.717826 10.571912 3.509223 7.924437 29 C 4.213422 7.607549 9.708937 3.509459 6.928450 30 C 5.069992 8.616261 10.612919 2.590976 7.976493 31 C 6.464283 9.754676 11.758538 1.162664 9.295751 32 H 3.327767 4.959193 6.082605 10.933768 2.142261 33 H 2.973509 2.730991 4.162071 9.481181 2.159815 34 H 4.068060 3.300852 3.916560 11.132525 2.193591 35 H 2.788844 5.287422 7.161708 9.302588 2.828847 36 H 4.057094 5.499166 6.959214 11.051068 2.764492 37 H 3.250410 6.381110 7.969324 10.119509 3.498868 38 H 3.788996 1.921083 4.050876 9.739636 1.932029 39 H 5.268676 3.537902 4.939559 11.520557 2.709161 40 H 7.581046 6.051620 5.758117 15.063362 4.726864 41 H 7.571777 5.289401 5.822709 13.982356 4.712032 42 H 6.410627 3.226026 2.152659 12.919570 4.004138 43 H 3.358020 7.318694 8.674556 7.741226 5.824123 44 H 7.106050 2.102384 2.149528 11.945191 4.950610 45 H 4.108467 8.207106 9.827655 5.631446 7.095068 46 H 2.446467 5.910925 8.072717 5.650423 4.878935 47 H 5.844312 9.637597 11.410530 3.492107 8.893779 48 H 4.842073 7.792341 9.956979 3.492742 7.269994 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450074 5.905613 4.275581 2.218706 19 C 4.435433 4.400205 2.450312 4.832646 5.824594 20 C 4.744325 4.800108 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431426 22 C 3.910861 4.571913 6.187064 4.756946 2.436324 23 C 5.069576 5.082637 2.795977 5.174550 6.526059 24 C 4.938479 5.579397 7.045109 5.325976 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680361 8.326401 6.619376 4.728362 27 C 5.218734 5.879378 7.078511 5.346631 4.120671 28 C 7.360456 7.819884 9.434201 7.689471 5.975599 29 C 6.581109 7.145121 8.348376 6.620422 5.505803 30 C 7.542310 8.028142 9.449005 7.694519 6.305353 31 C 8.916468 9.353532 10.749541 8.998835 7.715509 32 H 1.094338 2.812373 2.633425 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149491 2.579418 34 H 2.762769 1.089947 2.829965 4.230686 3.124619 35 H 2.165285 4.185053 3.537849 1.091004 2.743844 36 H 2.170605 4.234956 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220059 2.409688 2.726981 3.781573 3.745988 39 H 3.762052 3.869208 2.130365 3.645981 4.943626 40 H 5.145076 5.084906 3.426300 5.607268 6.464681 41 H 5.629092 5.707682 3.426359 5.391069 7.026979 42 H 5.086417 2.870324 3.919307 6.387188 5.615915 43 H 4.944806 5.449410 7.188721 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979241 45 H 6.356976 6.821701 8.582016 6.943402 4.859583 46 H 4.565264 5.319872 6.249200 4.562527 3.713307 47 H 8.300212 8.702473 10.410435 8.674010 6.872180 48 H 7.043973 7.603588 8.609287 6.935468 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286220 6.826595 4.501887 4.967789 22 C 6.654423 7.289135 1.372956 8.007529 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917252 7.797269 1.469653 9.267136 9.165165 25 C 4.877487 4.314641 7.252742 5.542819 5.040405 26 C 9.117262 9.143813 2.509709 10.483639 10.510459 27 C 8.134056 7.595422 2.481104 9.431156 8.962634 28 C 10.316560 10.141580 3.778455 11.674558 11.520313 29 C 9.455112 8.764231 3.760558 10.735243 10.121027 30 C 10.473485 9.976799 4.270777 11.794309 11.348967 31 C 11.820094 11.195744 5.699069 13.126214 12.557834 32 H 2.736681 3.856281 4.305576 3.967595 4.823015 33 H 4.135621 4.487364 3.629005 5.466149 5.742806 34 H 2.891523 4.123745 4.787539 4.167547 5.117437 35 H 4.547959 3.839391 4.089616 5.566176 4.988428 36 H 3.346868 3.002572 5.342233 4.128440 3.842500 37 H 4.527264 4.630622 4.294419 5.488913 5.574104 38 H 4.015297 2.893613 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650606 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781635 7.099866 4.361804 5.342950 43 H 7.572990 8.328513 2.219779 8.915402 9.581953 44 H 5.763336 4.862449 7.957136 6.323670 5.493020 45 H 9.229157 9.525495 2.744169 10.600335 10.868308 46 H 7.384916 6.650360 2.668779 8.634337 8.002540 47 H 11.240528 11.164846 4.653911 12.608443 12.543373 48 H 9.804615 8.857490 4.628133 11.028429 10.178945 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039605 8.845011 0.000000 24 C 7.829630 2.537068 9.800784 0.000000 25 C 2.089270 7.654283 5.589883 7.957327 0.000000 26 C 8.832661 3.023196 11.093403 1.402932 9.030879 27 C 8.047932 3.775624 9.772347 1.402361 7.829713 28 C 9.883703 4.406605 12.200199 2.424394 9.869746 29 C 9.186385 4.956929 11.007024 2.425275 8.778886 30 C 10.048897 5.215254 12.166249 2.801318 9.758945 31 C 11.281008 6.619916 13.437588 4.229629 10.842774 32 H 4.931905 4.210317 4.841200 5.685562 6.023754 33 H 3.201051 3.814163 6.125388 4.663081 3.870511 34 H 2.644231 4.596516 5.107455 6.057388 4.134354 35 H 6.395110 4.866668 5.723225 4.890120 6.515688 36 H 6.130188 5.780588 4.312064 6.390246 6.560777 37 H 6.992298 4.638642 5.929244 5.349216 7.579695 38 H 3.676265 5.656394 5.115772 5.627221 3.138912 39 H 4.673753 7.271882 3.372220 7.420031 4.258739 40 H 5.013412 8.508988 2.162168 9.982603 6.291855 41 H 5.752762 9.428337 2.144646 9.837153 5.505429 42 H 1.081205 6.933271 5.137676 8.217557 3.149054 43 H 7.602560 1.080620 9.816408 2.947110 8.460673 44 H 3.135041 8.473532 6.176475 8.521510 1.081467 45 H 8.943886 2.725097 11.329532 2.165031 9.367232 46 H 7.484385 4.041590 8.876813 2.146438 7.167068 47 H 10.711803 5.065640 13.185145 3.407463 10.755991 48 H 9.546908 5.899340 11.167862 3.408633 8.921494 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702515 5.025994 6.817208 6.260335 7.062903 34 H 7.053625 6.556000 8.283110 7.862487 8.645882 35 H 6.244958 4.653533 7.180727 5.842719 7.012856 36 H 7.699543 6.337448 8.754578 7.578604 8.706221 37 H 6.537524 5.502383 7.626163 6.755831 7.725579 38 H 6.922927 5.327611 7.787141 6.403537 7.564784 39 H 8.795937 7.039949 9.685881 8.116387 9.387821 40 H 11.140766 10.254017 12.380397 11.585547 12.589348 41 H 11.208735 9.502857 12.145388 10.583460 11.865327 42 H 9.153944 8.592542 10.284710 9.786730 10.578032 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592721 8.247037 10.320202 9.076822 10.086873 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383247 3.255801 0.000000 34 H 10.010127 2.600613 1.779354 0.000000 35 H 8.253085 3.058782 4.262405 4.742004 0.000000 36 H 9.983800 2.497201 4.715111 4.522255 1.776199 37 H 9.031820 2.474098 4.856208 4.871228 1.774236 38 H 8.735647 4.031688 2.595636 3.460937 3.485598 39 H 10.538126 4.316429 4.524816 4.583170 3.536987 40 H 13.947920 4.492465 6.144168 4.647934 6.436414 41 H 13.011154 5.802985 6.595909 6.117648 5.550409 42 H 11.855997 4.892688 3.584182 2.543371 6.828183 43 H 6.630471 5.142544 4.653842 5.377282 5.923112 44 H 11.074926 6.955243 4.764894 5.186570 7.110787 45 H 4.579412 6.841220 5.856304 7.034264 6.728331 46 H 4.595253 5.568601 4.593199 6.087264 3.763485 47 H 2.674679 8.952489 7.678742 9.101116 8.210796 48 H 2.674657 8.044200 6.785216 8.412961 6.041955 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816796 0.000000 39 H 3.162429 4.703817 2.407404 0.000000 40 H 4.931209 6.133251 6.047596 4.950175 0.000000 41 H 4.514493 6.282099 4.762327 2.498997 4.299214 42 H 6.394153 7.165922 4.506788 5.344420 4.653167 43 H 6.815873 5.598953 6.650986 8.332533 9.348855 44 H 7.244243 8.325866 3.662453 4.640439 7.107583 45 H 8.027109 6.782309 7.417457 9.289711 11.168847 46 H 5.484325 4.851075 4.469519 6.039998 9.508663 47 H 9.750149 8.557808 8.798271 10.735759 13.276482 48 H 7.809747 7.143754 6.524842 8.104703 11.935968 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473571 7.597254 0.000000 44 H 5.767293 4.166342 9.282219 0.000000 45 H 11.639329 9.143383 2.246280 10.010467 0.000000 46 H 8.494850 8.088655 4.796006 7.561187 4.296996 47 H 13.190811 11.066185 4.697559 11.211935 2.451821 48 H 10.536346 10.233296 6.345079 9.105583 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760332 0.0623245 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872908505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1634 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000454 -0.000002871 -0.000001959 2 9 0.000000293 -0.000002228 -0.000000728 3 9 -0.000000124 0.000001161 -0.000000178 4 8 -0.000000229 0.000001327 0.000000578 5 7 -0.000000060 -0.000001022 0.000002759 6 7 0.000000132 -0.000000215 -0.000001293 7 7 -0.000000218 0.000000299 0.000003474 8 7 -0.000000129 -0.000001145 0.000004821 9 7 -0.000000250 0.000002471 -0.000000045 10 6 0.000000005 0.000000026 0.000000066 11 6 0.000000143 -0.000000372 -0.000001554 12 6 0.000000081 -0.000001277 0.000001220 13 6 -0.000000028 0.000000339 -0.000000061 14 6 0.000000038 0.000001006 -0.000002643 15 6 0.000000180 -0.000000991 -0.000001482 16 6 0.000000074 -0.000000832 -0.000000338 17 6 -0.000000180 0.000001776 0.000000371 18 6 0.000000172 -0.000001021 -0.000001383 19 6 0.000000162 -0.000000562 -0.000000407 20 6 -0.000000305 0.000002063 0.000000263 21 6 0.000000001 -0.000001837 0.000003545 22 6 0.000000379 -0.000002567 -0.000001663 23 6 -0.000000104 0.000000901 -0.000000187 24 6 0.000000108 -0.000000301 -0.000001074 25 6 -0.000000313 0.000000191 0.000004746 26 6 0.000000235 -0.000001121 -0.000001157 27 6 -0.000000073 0.000001241 -0.000000729 28 6 0.000000131 -0.000000384 -0.000001029 29 6 -0.000000135 0.000001956 -0.000000374 30 6 -0.000000043 0.000001144 -0.000000544 31 6 -0.000000398 0.000001813 -0.000000159 32 1 0.000000281 -0.000001286 -0.000001990 33 1 0.000000092 -0.000001398 0.000001338 34 1 0.000000238 -0.000002375 0.000000801 35 1 -0.000000098 0.000001923 -0.000002255 36 1 -0.000000014 0.000001433 -0.000002693 37 1 0.000000139 0.000000675 -0.000003800 38 1 -0.000000264 0.000001398 0.000001679 39 1 -0.000000351 0.000002680 0.000000604 40 1 0.000000199 -0.000001483 -0.000000779 41 1 -0.000000403 0.000003205 0.000000503 42 1 0.000000166 -0.000002910 0.000003140 43 1 0.000000520 -0.000003461 -0.000001854 44 1 -0.000000443 0.000001024 0.000005625 45 1 0.000000353 -0.000002328 -0.000001459 46 1 -0.000000199 0.000001856 -0.000000615 47 1 0.000000163 -0.000001060 -0.000000983 48 1 -0.000000376 0.000003139 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000028 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= -1.82D-11 DEPred=-2.92D-12 R= 6.22D+00 Trust test= 6.22D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00164 0.00263 0.00349 0.00479 Eigenvalues --- 0.00540 0.00996 0.01235 0.01437 0.01497 Eigenvalues --- 0.01802 0.01906 0.01928 0.02026 0.02072 Eigenvalues --- 0.02121 0.02139 0.02147 0.02177 0.02185 Eigenvalues --- 0.02189 0.02204 0.02211 0.02218 0.02238 Eigenvalues --- 0.02250 0.02269 0.02277 0.02287 0.02480 Eigenvalues --- 0.02520 0.02824 0.02973 0.03839 0.04698 Eigenvalues --- 0.04844 0.04929 0.05247 0.05449 0.05618 Eigenvalues --- 0.05694 0.05879 0.06010 0.06224 0.06920 Eigenvalues --- 0.06964 0.08089 0.09004 0.09354 0.12238 Eigenvalues --- 0.14138 0.14935 0.15569 0.15918 0.15991 Eigenvalues --- 0.15996 0.16004 0.16006 0.16016 0.16030 Eigenvalues --- 0.16056 0.16115 0.16178 0.16536 0.16682 Eigenvalues --- 0.17583 0.18749 0.20206 0.21980 0.22152 Eigenvalues --- 0.22640 0.22822 0.23352 0.23842 0.24105 Eigenvalues --- 0.24237 0.24518 0.24583 0.24777 0.24966 Eigenvalues --- 0.25013 0.25258 0.25880 0.26226 0.26646 Eigenvalues --- 0.27814 0.28087 0.29196 0.29472 0.30886 Eigenvalues --- 0.32059 0.33246 0.33890 0.34443 0.34460 Eigenvalues --- 0.34508 0.34574 0.34806 0.35121 0.35252 Eigenvalues --- 0.35407 0.35421 0.35433 0.35490 0.35521 Eigenvalues --- 0.35572 0.35657 0.35864 0.35990 0.36152 Eigenvalues --- 0.36764 0.40831 0.41701 0.42205 0.42495 Eigenvalues --- 0.42891 0.43918 0.44805 0.45549 0.46029 Eigenvalues --- 0.46670 0.47032 0.47534 0.47623 0.47744 Eigenvalues --- 0.48139 0.48823 0.49500 0.50693 0.52210 Eigenvalues --- 0.53275 0.54644 0.55874 0.57040 0.61421 Eigenvalues --- 0.64563 0.65668 1.26516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.81010704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32325 0.67675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 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1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15793 -0.00000 -0.00000 0.00000 -0.00000 2.15793 A42 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 -0.00000 0.00000 -0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 0.00000 2.09264 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 0.00000 2.07752 A47 2.20519 0.00000 -0.00000 0.00000 -0.00000 2.20519 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 -0.00000 -0.00000 0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09512 0.00000 -0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 -0.00000 0.00000 -0.00000 2.21245 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12512 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 0.00000 2.11039 A73 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0.00000 -0.73055 D7 1.39071 -0.00000 -0.00000 0.00000 0.00000 1.39071 D8 3.10537 0.00000 -0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D10 -0.98475 -0.00000 -0.00000 -0.00000 -0.00000 -0.98475 D11 1.10157 -0.00000 -0.00000 -0.00000 -0.00000 1.10157 D12 -3.12223 -0.00000 -0.00000 -0.00000 -0.00000 -3.12223 D13 2.11195 -0.00000 -0.00000 -0.00000 -0.00000 2.11195 D14 -2.08490 -0.00000 -0.00000 -0.00000 -0.00000 -2.08491 D15 -0.02552 -0.00000 -0.00000 -0.00000 -0.00000 -0.02552 D16 -0.00527 0.00000 -0.00000 0.00000 -0.00000 -0.00527 D17 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D18 -3.10571 -0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 -0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00807 -0.00000 -0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 -0.00000 0.00000 -0.00000 -3.12408 D22 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D23 -3.13758 -0.00000 -0.00000 -0.00000 -0.00000 -3.13758 D24 0.00515 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11930 -0.00000 -0.00000 -0.00000 -0.00000 -3.11931 D90 0.02253 -0.00000 -0.00000 0.00000 -0.00000 0.02253 D91 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D92 -3.12025 -0.00000 -0.00001 -0.00000 -0.00001 -3.12025 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 -0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.697724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701248 2.561147 2 9 0 -3.564275 -1.136542 1.728038 3 9 0 -6.998700 -1.092968 -1.444074 4 8 0 -0.864832 0.296925 -1.249652 5 7 0 -2.136024 2.031918 0.742835 6 7 0 1.551056 -1.019860 0.226889 7 7 0 -1.834000 2.740197 -0.365510 8 7 0 -3.515834 3.729768 0.760000 9 7 0 8.659842 0.910576 -1.678152 10 6 0 -1.554992 -0.206816 -0.135054 11 6 0 -0.884042 -1.560005 0.255007 12 6 0 -1.434363 0.798749 1.032759 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801522 -2.504280 -0.945449 15 6 0 0.479771 -1.381621 0.865126 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507837 -0.231903 -1.769787 18 6 0 2.651013 -0.965480 1.052718 19 6 0 -5.296969 -1.122619 0.166491 20 6 0 -4.838915 -0.442225 -2.115262 21 6 0 -3.140273 2.632372 1.397622 22 6 0 2.402194 -1.304167 2.359772 23 6 0 -5.712396 -0.884574 -1.134741 24 6 0 3.947889 -0.566657 0.487975 25 6 0 -2.691328 3.746103 -0.312086 26 6 0 5.110712 -0.517444 1.271327 27 6 0 4.034006 -0.224311 -0.869227 28 6 0 6.322857 -0.138578 0.720269 29 6 0 5.241291 0.156070 -1.432112 30 6 0 6.395146 0.201133 -0.638441 31 6 0 7.643573 0.592244 -1.211622 32 1 0 -1.525268 -2.012114 1.017898 33 1 0 -0.377231 1.029857 1.187188 34 1 0 -1.850598 0.392121 1.954379 35 1 0 -0.146632 -2.086579 -1.711565 36 1 0 -1.792519 -2.664870 -1.377619 37 1 0 -0.401241 -3.472223 -0.633104 38 1 0 -1.066720 1.250768 -1.305427 39 1 0 -2.801720 0.106003 -2.519874 40 1 0 -5.983994 -1.469805 0.928923 41 1 0 -5.197446 -0.269374 -3.123675 42 1 0 -3.552939 2.246191 2.319346 43 1 0 3.084808 -1.343951 3.196547 44 1 0 -2.712740 4.514232 -1.073066 45 1 0 5.075794 -0.778119 2.323860 46 1 0 3.135940 -0.261022 -1.475318 47 1 0 7.215844 -0.104385 1.335074 48 1 0 5.296853 0.419071 -2.483121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596160 4.267136 6.292371 0.000000 5 N 5.057244 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332324 8.711819 3.122597 4.813950 7 N 5.913730 4.733487 6.521547 2.773188 1.349557 8 N 7.137438 4.961897 6.344058 4.780264 2.187891 9 N 9.346041 12.853865 15.787935 9.554036 11.120670 10 C 3.849525 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655170 2.960624 6.377706 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080568 6.375377 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016249 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465105 17 C 6.249059 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388137 5.656514 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647120 21 C 5.939140 3.807055 6.069667 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124928 5.859980 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635125 11.128235 5.189163 6.620539 25 C 7.055236 5.363242 6.576584 4.013968 2.087977 26 C 4.698415 8.709033 12.423465 6.536487 7.700242 27 C 4.972845 8.081573 11.081769 4.941157 6.764509 28 C 6.072906 9.988339 13.529934 7.465462 8.732939 29 C 6.289797 9.444331 12.303561 6.110473 7.916689 30 C 6.761411 10.323743 13.480313 7.286291 8.834057 31 C 8.185730 11.715210 14.740764 8.513614 10.076362 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258655 3.891407 7.434633 2.590971 2.072421 34 H 3.393654 2.307538 6.344913 3.353597 2.058699 35 H 4.382884 4.941024 6.928899 2.531851 5.190739 36 H 4.786458 3.888445 5.438714 3.106317 5.164701 37 H 3.829681 4.586412 7.060098 3.847275 5.932811 38 H 5.193039 4.597711 6.379710 0.976569 2.439053 39 H 6.457732 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569959 2.608207 5.837237 5.206109 41 H 8.351491 5.192143 2.596899 4.754388 5.442256 42 H 5.844799 3.434044 6.098080 4.874762 2.130481 43 H 2.445334 6.812477 11.102950 6.169345 6.683883 44 H 7.989669 6.364160 7.067375 4.607778 3.129213 45 H 4.428915 8.668002 12.652662 7.015465 7.899764 46 H 4.904781 7.478028 10.168777 4.045789 6.162092 47 H 6.771401 10.836546 14.517376 8.493479 9.611034 48 H 7.113951 9.933448 12.431673 6.285120 8.261703 6 7 8 9 10 6 N 0.000000 7 N 5.093876 0.000000 8 N 6.965383 2.252685 0.000000 9 N 7.608587 10.732719 12.733402 0.000000 10 C 3.231034 2.969148 4.488064 10.390984 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587408 2.425713 3.605246 10.452488 1.545800 13 C 4.669499 3.409314 4.386259 11.830003 1.533406 14 C 3.018692 5.376511 7.009950 10.085410 2.550058 15 C 1.298410 4.884402 6.488622 8.867693 2.553583 16 C 5.519619 4.296037 4.660128 12.929228 2.574570 17 C 5.495452 3.688780 4.700503 12.221541 2.546878 18 C 1.376538 5.988219 7.756356 6.861724 4.435860 19 C 6.849063 5.215028 5.202917 14.224245 3.864197 20 C 6.830159 4.713698 5.236716 13.573414 3.841978 21 C 6.059536 2.196954 1.323589 12.315343 3.594885 22 C 2.313969 6.459828 7.932391 7.769689 4.804961 23 C 7.391216 5.364013 5.450420 14.494105 4.329288 24 C 2.453236 6.715204 8.616289 5.392293 5.549716 25 C 6.403337 1.322766 1.352570 11.779448 4.116815 26 C 3.743584 7.843500 9.628996 4.830630 6.819531 27 C 2.828323 6.593598 8.676936 4.831220 5.637040 28 C 4.877516 8.717831 10.571922 3.509223 7.924439 29 C 4.213422 7.607568 9.708960 3.509459 6.928456 30 C 5.069993 8.616275 10.612937 2.590976 7.976498 31 C 6.464283 9.754691 11.758559 1.162664 9.295757 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973518 2.730990 4.162072 9.481197 2.159816 34 H 4.068067 3.300852 3.916560 11.132539 2.193591 35 H 2.788842 5.287423 7.161707 9.302582 2.828847 36 H 4.057092 5.499167 6.959212 11.051062 2.764492 37 H 3.250406 6.381110 7.969323 10.119500 3.498868 38 H 3.788998 1.921083 4.050875 9.739644 1.932029 39 H 5.268675 3.537901 4.939555 11.520557 2.709161 40 H 7.581048 6.051621 5.758117 15.063366 4.726864 41 H 7.571777 5.289401 5.822704 13.982355 4.712032 42 H 6.410635 3.226026 2.152659 12.919592 4.004137 43 H 3.358020 7.318688 8.674554 7.741226 5.824122 44 H 7.106055 2.102384 2.149528 11.945212 4.950610 45 H 4.108467 8.207102 9.827654 5.631446 7.095067 46 H 2.446467 5.910947 8.072742 5.650423 4.878944 47 H 5.844312 9.637599 11.410537 3.492107 8.893780 48 H 4.842073 7.792367 9.957008 3.492742 7.270003 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066592 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571912 6.187064 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579404 7.045110 5.325973 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680365 8.326402 6.619375 4.728362 27 C 5.218734 5.879393 7.078514 5.346625 4.120671 28 C 7.360456 7.819891 9.434202 7.689469 5.975600 29 C 6.581109 7.145136 8.348381 6.620415 5.505803 30 C 7.542310 8.028154 9.449008 7.694514 6.305353 31 C 8.916467 9.353545 10.749544 8.998829 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089947 2.829964 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629093 5.707682 3.426359 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615917 43 H 4.944806 5.449409 7.188720 5.797073 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821700 8.582015 6.943404 4.859583 46 H 4.565264 5.319890 6.249205 4.562518 3.713307 47 H 8.300212 8.702478 10.410435 8.674009 6.872180 48 H 7.043973 7.603607 8.609292 6.935460 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826601 4.501886 4.967785 22 C 6.654424 7.289134 1.372956 8.007531 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797269 1.469653 9.267138 9.165165 25 C 4.877488 4.314639 7.252745 5.542820 5.040403 26 C 9.117264 9.143812 2.509709 10.483640 10.510458 27 C 8.134060 7.595424 2.481104 9.431159 8.962635 28 C 10.316563 10.141579 3.778455 11.674560 11.520312 29 C 9.455116 8.764233 3.760558 10.735246 10.121028 30 C 10.473488 9.976800 4.270777 11.794312 11.348967 31 C 11.820098 11.195745 5.699069 13.126217 12.557834 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629011 5.466150 5.742806 34 H 2.891524 4.123744 4.787544 4.167547 5.117436 35 H 4.547956 3.839390 4.089614 5.566173 4.988426 36 H 3.346865 3.002573 5.342232 4.128436 3.842499 37 H 4.527262 4.630622 4.294417 5.488911 5.574104 38 H 4.015298 2.893613 4.928910 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676853 4.781631 7.099873 4.361800 5.342945 43 H 7.572991 8.328511 2.219779 8.915404 9.581953 44 H 5.763337 4.862447 7.957138 6.323671 5.493019 45 H 9.229158 9.525493 2.744169 10.600337 10.868307 46 H 7.384920 6.650363 2.668779 8.634341 8.002542 47 H 11.240530 11.164844 4.653911 12.608444 12.543372 48 H 9.804620 8.857493 4.628133 11.028433 10.178947 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829641 2.537068 9.800785 0.000000 25 C 2.089270 7.654280 5.589882 7.957335 0.000000 26 C 8.832668 3.023196 11.093404 1.402932 9.030883 27 C 8.047951 3.775624 9.772348 1.402361 7.829732 28 C 9.883713 4.406605 12.200200 2.424394 9.869753 29 C 9.186407 4.956929 11.007026 2.425275 8.778908 30 C 10.048914 5.215254 12.166250 2.801318 9.758961 31 C 11.281028 6.619916 13.437589 4.229629 10.842793 32 H 4.931904 4.210317 4.841202 5.685562 6.023754 33 H 3.201052 3.814161 6.125388 4.663091 3.870511 34 H 2.644232 4.596518 5.107455 6.057396 4.134354 35 H 6.395109 4.866668 5.723222 4.890117 6.515688 36 H 6.130185 5.780589 4.312062 6.390244 6.560777 37 H 6.992297 4.638644 5.929243 5.349212 7.579695 38 H 3.676265 5.656390 5.115772 5.627223 3.138912 39 H 4.673749 7.271880 3.372220 7.420030 4.258737 40 H 5.013411 8.508990 2.162167 9.982606 6.291856 41 H 5.752758 9.428336 2.144646 9.837152 5.505426 42 H 1.081205 6.933273 5.137671 8.217569 3.149054 43 H 7.602559 1.080620 9.816409 2.947110 8.460668 44 H 3.135041 8.473528 6.176475 8.521517 1.081467 45 H 8.943887 2.725097 11.329532 2.165031 9.367229 46 H 7.484408 4.041590 8.876816 2.146438 7.167092 47 H 10.711811 5.065640 13.185145 3.407463 10.755995 48 H 9.546935 5.899340 11.167864 3.408633 8.921523 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702520 5.026012 6.817216 6.260353 7.062917 34 H 7.053631 6.556013 8.283118 7.862502 8.645895 35 H 6.244957 4.653527 7.180725 5.842712 7.012851 36 H 7.699542 6.337443 8.754576 7.578598 8.706217 37 H 6.537523 5.502373 7.626159 6.755819 7.725571 38 H 6.922926 5.327621 7.787142 6.403547 7.564791 39 H 8.795935 7.039950 9.685879 8.116388 9.387821 40 H 11.140769 10.254020 12.380399 11.585551 12.589352 41 H 11.208734 9.502856 12.145386 10.583460 11.865326 42 H 9.153953 8.592561 10.284722 9.786752 10.578051 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592723 8.247055 10.320209 9.076844 10.086888 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383263 3.255800 0.000000 34 H 10.010140 2.600613 1.779354 0.000000 35 H 8.253080 3.058782 4.262407 4.742004 0.000000 36 H 9.983795 2.497201 4.715112 4.522254 1.776199 37 H 9.031811 2.474098 4.856209 4.871228 1.774236 38 H 8.735655 4.031688 2.595636 3.460936 3.485599 39 H 10.538126 4.316431 4.524815 4.583169 3.536987 40 H 13.947923 4.492467 6.144168 4.647934 6.436411 41 H 13.011153 5.802988 6.595909 6.117647 5.550407 42 H 11.856017 4.892686 3.584183 2.543371 6.828182 43 H 6.630471 5.142544 4.653838 5.377283 5.923113 44 H 11.074945 6.955243 4.764894 5.186570 7.110787 45 H 4.579412 6.841221 5.856303 7.034265 6.728332 46 H 4.595253 5.568600 4.593221 6.087281 3.763476 47 H 2.674679 8.952489 7.678748 9.101122 8.210795 48 H 2.674657 8.044199 6.785239 8.412978 6.041946 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931205 6.133248 6.047597 4.950175 0.000000 41 H 4.514493 6.282100 4.762327 2.498997 4.299214 42 H 6.394150 7.165921 4.506787 5.344416 4.653164 43 H 6.815874 5.598956 6.650980 8.332530 9.348858 44 H 7.244243 8.325867 3.662453 4.640436 7.107585 45 H 8.027110 6.782311 7.417452 9.289707 11.168850 46 H 5.484317 4.851060 4.469533 6.040001 9.508666 47 H 9.750148 8.557806 8.798270 10.735757 13.276485 48 H 7.809739 7.143740 6.524857 8.104706 11.935972 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473570 7.597255 0.000000 44 H 5.767291 4.166342 9.282213 0.000000 45 H 11.639327 9.143386 2.246280 10.010462 0.000000 46 H 8.494850 8.088677 4.796006 7.561211 4.296996 47 H 13.190809 11.066195 4.697559 11.211937 2.451821 48 H 10.536346 10.233322 6.345079 9.105613 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871127005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2414 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 761. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000002896 -0.000001945 2 9 0.000000301 -0.000002224 -0.000000719 3 9 -0.000000138 0.000001162 -0.000000185 4 8 -0.000000226 0.000001342 0.000000572 5 7 -0.000000095 -0.000000975 0.000002761 6 7 0.000000121 -0.000000160 -0.000001274 7 7 -0.000000235 0.000000287 0.000003444 8 7 -0.000000134 -0.000001163 0.000004898 9 7 -0.000000289 0.000002465 -0.000000022 10 6 -0.000000001 0.000000010 0.000000072 11 6 0.000000125 -0.000000343 -0.000001572 12 6 0.000000084 -0.000001316 0.000001239 13 6 -0.000000032 0.000000337 -0.000000025 14 6 0.000000040 0.000001018 -0.000002637 15 6 0.000000197 -0.000001008 -0.000001511 16 6 0.000000112 -0.000000813 -0.000000360 17 6 -0.000000193 0.000001765 0.000000358 18 6 0.000000202 -0.000001051 -0.000001383 19 6 0.000000120 -0.000000561 -0.000000432 20 6 -0.000000273 0.000002070 0.000000252 21 6 0.000000001 -0.000001839 0.000003560 22 6 0.000000378 -0.000002563 -0.000001685 23 6 -0.000000100 0.000000900 -0.000000153 24 6 0.000000107 -0.000000309 -0.000001074 25 6 -0.000000267 0.000000168 0.000004693 26 6 0.000000185 -0.000001141 -0.000001166 27 6 -0.000000099 0.000001233 -0.000000681 28 6 0.000000114 -0.000000415 -0.000000924 29 6 -0.000000225 0.000001961 -0.000000433 30 6 -0.000000111 0.000001132 -0.000000514 31 6 -0.000000192 0.000001874 -0.000000262 32 1 0.000000267 -0.000001287 -0.000001982 33 1 0.000000092 -0.000001398 0.000001335 34 1 0.000000241 -0.000002372 0.000000794 35 1 -0.000000101 0.000001919 -0.000002250 36 1 -0.000000014 0.000001430 -0.000002692 37 1 0.000000144 0.000000671 -0.000003799 38 1 -0.000000259 0.000001397 0.000001676 39 1 -0.000000359 0.000002666 0.000000598 40 1 0.000000206 -0.000001476 -0.000000770 41 1 -0.000000402 0.000003200 0.000000500 42 1 0.000000181 -0.000002898 0.000003124 43 1 0.000000522 -0.000003463 -0.000001848 44 1 -0.000000450 0.000001035 0.000005615 45 1 0.000000357 -0.000002343 -0.000001473 46 1 -0.000000189 0.000001874 -0.000000613 47 1 0.000000189 -0.000001070 -0.000000985 48 1 -0.000000367 0.000003168 -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 0.000000053 RMS 0.000000011 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= -1.82D-12 DEPred=-4.70D-12 R= 3.87D-01 Trust test= 3.87D-01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00181 0.00274 0.00334 0.00485 Eigenvalues --- 0.00538 0.00993 0.01231 0.01438 0.01498 Eigenvalues --- 0.01800 0.01907 0.01924 0.02018 0.02072 Eigenvalues --- 0.02113 0.02138 0.02147 0.02176 0.02185 Eigenvalues --- 0.02191 0.02204 0.02209 0.02217 0.02238 Eigenvalues --- 0.02250 0.02269 0.02277 0.02287 0.02479 Eigenvalues --- 0.02519 0.02801 0.02963 0.03836 0.04560 Eigenvalues --- 0.04794 0.04927 0.05299 0.05442 0.05617 Eigenvalues --- 0.05690 0.05868 0.06018 0.06149 0.06936 Eigenvalues --- 0.06941 0.08091 0.08957 0.09352 0.12206 Eigenvalues --- 0.14101 0.14492 0.15486 0.15841 0.15990 Eigenvalues --- 0.15995 0.16003 0.16006 0.16015 0.16023 Eigenvalues --- 0.16053 0.16077 0.16176 0.16516 0.16696 Eigenvalues --- 0.17574 0.18662 0.20093 0.21965 0.22170 Eigenvalues --- 0.22639 0.22818 0.23332 0.23812 0.24051 Eigenvalues --- 0.24232 0.24522 0.24545 0.24735 0.24966 Eigenvalues --- 0.25004 0.25183 0.25860 0.26157 0.26638 Eigenvalues --- 0.27554 0.28112 0.29217 0.29459 0.30846 Eigenvalues --- 0.32011 0.33189 0.33863 0.34441 0.34455 Eigenvalues --- 0.34506 0.34556 0.34801 0.35131 0.35249 Eigenvalues --- 0.35406 0.35421 0.35433 0.35487 0.35519 Eigenvalues --- 0.35568 0.35645 0.35858 0.35949 0.36107 Eigenvalues --- 0.36560 0.40892 0.41721 0.42240 0.42487 Eigenvalues --- 0.42820 0.43573 0.44841 0.45492 0.45935 Eigenvalues --- 0.46611 0.47011 0.47510 0.47595 0.47721 Eigenvalues --- 0.48164 0.48817 0.49486 0.50171 0.52198 Eigenvalues --- 0.53254 0.54470 0.55868 0.57046 0.61458 Eigenvalues --- 0.64433 0.65373 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.06375875D-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: 0.80882 0.19118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 -0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96969 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 -0.00000 0.00000 0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.777395D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701255 2.561144 2 9 0 -3.564274 -1.136538 1.728040 3 9 0 -6.998702 -1.092965 -1.444068 4 8 0 -0.864833 0.296921 -1.249655 5 7 0 -2.136020 2.031918 0.742832 6 7 0 1.551055 -1.019862 0.226888 7 7 0 -1.833999 2.740194 -0.365515 8 7 0 -3.515827 3.729770 0.759999 9 7 0 8.659840 0.910585 -1.678147 10 6 0 -1.554992 -0.206818 -0.135056 11 6 0 -0.884043 -1.560007 0.255006 12 6 0 -1.434359 0.798748 1.032755 13 6 0 -3.029967 -0.450546 -0.476197 14 6 0 -0.801524 -2.504282 -0.945450 15 6 0 0.479771 -1.381625 0.865124 16 6 0 -3.962329 -0.899189 0.459720 17 6 0 -3.507838 -0.231905 -1.769787 18 6 0 2.651012 -0.965483 1.052718 19 6 0 -5.296970 -1.122615 0.166495 20 6 0 -4.838918 -0.442226 -2.115260 21 6 0 -3.140265 2.632374 1.397622 22 6 0 2.402193 -1.304172 2.359771 23 6 0 -5.712397 -0.884572 -1.134737 24 6 0 3.947888 -0.566657 0.487976 25 6 0 -2.691324 3.746102 -0.312089 26 6 0 5.110710 -0.517445 1.271328 27 6 0 4.034005 -0.224308 -0.869226 28 6 0 6.322855 -0.138577 0.720271 29 6 0 5.241289 0.156076 -1.432109 30 6 0 6.395144 0.201138 -0.638438 31 6 0 7.643571 0.592251 -1.211618 32 1 0 -1.525269 -2.012116 1.017896 33 1 0 -0.377228 1.029855 1.187182 34 1 0 -1.850594 0.392121 1.954377 35 1 0 -0.146633 -2.086583 -1.711566 36 1 0 -1.792520 -2.664872 -1.377620 37 1 0 -0.401244 -3.472226 -0.633105 38 1 0 -1.066721 1.250765 -1.305432 39 1 0 -2.801722 0.105999 -2.519875 40 1 0 -5.983995 -1.469799 0.928928 41 1 0 -5.197449 -0.269376 -3.123673 42 1 0 -3.552929 2.246195 2.319348 43 1 0 3.084808 -1.343958 3.196546 44 1 0 -2.712738 4.514230 -1.073070 45 1 0 5.075793 -0.778122 2.323860 46 1 0 3.135939 -0.261019 -1.475317 47 1 0 7.215842 -0.104384 1.335077 48 1 0 5.296852 0.419079 -2.483118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596162 4.267136 6.292370 0.000000 5 N 5.057246 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332323 8.711819 3.122598 4.813947 7 N 5.913734 4.733485 6.521545 2.773188 1.349557 8 N 7.137439 4.961895 6.344061 4.780265 2.187891 9 N 9.346041 12.853862 15.787936 9.554035 11.120661 10 C 3.849526 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655172 2.960623 6.377707 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917948 4.080571 6.375379 2.818384 5.020785 15 C 1.747005 4.142341 7.832193 3.016251 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745117 3.649662 18 C 2.535363 6.254207 9.968309 4.388138 5.656511 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939141 3.807054 6.069669 4.200001 1.340823 22 C 1.710497 6.002159 10.143501 5.124931 5.859980 23 C 7.489831 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635122 11.128235 5.189163 6.620534 25 C 7.055239 5.363240 6.576584 4.013969 2.087977 26 C 4.698415 8.709031 12.423464 6.536488 7.700237 27 C 4.972845 8.081571 11.081770 4.941156 6.764502 28 C 6.072906 9.988336 13.529934 7.465463 8.732933 29 C 6.289797 9.444328 12.303562 6.110472 7.916682 30 C 6.761410 10.323740 13.480314 7.286291 8.834049 31 C 8.185730 11.715207 14.740764 8.513613 10.076354 32 H 2.767325 2.329910 6.071620 3.302971 4.099132 33 H 3.258659 3.891407 7.434633 2.590971 2.072421 34 H 3.393655 2.307537 6.344914 3.353597 2.058699 35 H 4.382883 4.941026 6.928902 2.531850 5.190739 36 H 4.786457 3.888449 5.438716 3.106316 5.164701 37 H 3.829679 4.586415 7.060099 3.847275 5.932811 38 H 5.193043 4.597710 6.379709 0.976569 2.439054 39 H 6.457733 4.491120 4.495499 2.324101 3.846762 40 H 6.933486 2.569959 2.608207 5.837237 5.206108 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844799 3.434044 6.098085 4.874763 2.130481 43 H 2.445334 6.812475 11.102948 6.169348 6.683883 44 H 7.989672 6.364158 7.067373 4.607779 3.129213 45 H 4.428915 8.667999 12.652661 7.015466 7.899760 46 H 4.904781 7.478026 10.168779 4.045788 6.162085 47 H 6.771401 10.836543 14.517376 8.493480 9.611028 48 H 7.113951 9.933446 12.431675 6.285119 8.261694 6 7 8 9 10 6 N 0.000000 7 N 5.093875 0.000000 8 N 6.965380 2.252685 0.000000 9 N 7.608587 10.732713 12.733390 0.000000 10 C 3.231033 2.969148 4.488065 10.390982 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587404 2.425713 3.605245 10.452481 1.545800 13 C 4.669499 3.409313 4.386260 11.830002 1.533406 14 C 3.018693 5.376511 7.009951 10.085413 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553584 16 C 5.519618 4.296035 4.660128 12.929227 2.574570 17 C 5.495452 3.688780 4.700506 12.221541 2.546877 18 C 1.376538 5.988218 7.756352 6.861724 4.435860 19 C 6.849062 5.215026 5.202918 14.224245 3.864197 20 C 6.830159 4.713697 5.236720 13.573416 3.841978 21 C 6.059532 2.196954 1.323589 12.315331 3.594886 22 C 2.313969 6.459830 7.932390 7.769689 4.804962 23 C 7.391216 5.364011 5.450422 14.494105 4.329288 24 C 2.453236 6.715201 8.616283 5.392293 5.549715 25 C 6.403334 1.322766 1.352570 11.779439 4.116815 26 C 3.743584 7.843497 9.628990 4.830630 6.819530 27 C 2.828323 6.593593 8.676928 4.831220 5.637038 28 C 4.877516 8.717828 10.571914 3.509223 7.924438 29 C 4.213422 7.607562 9.708951 3.509459 6.928454 30 C 5.069993 8.616269 10.612928 2.590976 7.976496 31 C 6.464283 9.754685 11.758549 1.162664 9.295754 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973513 2.730991 4.162071 9.481188 2.159816 34 H 4.068063 3.300852 3.916560 11.132531 2.193591 35 H 2.788843 5.287423 7.161708 9.302585 2.828847 36 H 4.057093 5.499166 6.959213 11.051065 2.764492 37 H 3.250408 6.381110 7.969324 10.119505 3.498868 38 H 3.788998 1.921083 4.050876 9.739642 1.932029 39 H 5.268676 3.537901 4.939559 11.520558 2.709161 40 H 7.581048 6.051619 5.758117 15.063365 4.726865 41 H 7.571777 5.289400 5.822708 13.982357 4.712032 42 H 6.410630 3.226026 2.152659 12.919580 4.004138 43 H 3.358020 7.318691 8.674553 7.741226 5.824122 44 H 7.106054 2.102384 2.149528 11.945204 4.950610 45 H 4.108467 8.207101 9.827649 5.631446 7.095066 46 H 2.446467 5.910941 8.072734 5.650423 4.878941 47 H 5.844312 9.637596 11.410529 3.492106 8.893779 48 H 4.842073 7.792359 9.956998 3.492742 7.270000 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450075 5.905614 4.275580 2.218706 19 C 4.435433 4.400205 2.450312 4.832646 5.824594 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431427 22 C 3.910861 4.571912 6.187063 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174550 6.526059 24 C 4.938479 5.579400 7.045110 5.325975 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680361 8.326401 6.619376 4.728362 27 C 5.218734 5.879386 7.078514 5.346628 4.120671 28 C 7.360456 7.819885 9.434201 7.689471 5.975599 29 C 6.581109 7.145129 8.348380 6.620418 5.505803 30 C 7.542310 8.028148 9.449007 7.694517 6.305353 31 C 8.916468 9.353538 10.749543 8.998832 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124619 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781573 3.745988 39 H 3.762051 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607268 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919307 6.387188 5.615915 43 H 4.944806 5.449408 7.188720 5.797073 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979241 45 H 6.356976 6.821697 8.582014 6.943404 4.859583 46 H 4.565265 5.319884 6.249205 4.562521 3.713307 47 H 8.300212 8.702472 10.410434 8.674011 6.872180 48 H 7.043974 7.603599 8.609291 6.935463 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286220 6.826597 4.501887 4.967788 22 C 6.654423 7.289134 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917254 7.797269 1.469653 9.267137 9.165166 25 C 4.877486 4.314640 7.252743 5.542818 5.040404 26 C 9.117263 9.143812 2.509709 10.483639 10.510458 27 C 8.134059 7.595424 2.481104 9.431159 8.962636 28 C 10.316561 10.141580 3.778455 11.674559 11.520313 29 C 9.455115 8.764234 3.760558 10.735245 10.121029 30 C 10.473487 9.976800 4.270777 11.794311 11.348968 31 C 11.820096 11.195745 5.699069 13.126216 12.557835 32 H 2.736682 3.856282 4.305576 3.967596 4.823016 33 H 4.135622 4.487363 3.629007 5.466150 5.742806 34 H 2.891524 4.123745 4.787540 4.167548 5.117437 35 H 4.547958 3.839391 4.089615 5.566176 4.988428 36 H 3.346868 3.002572 5.342233 4.128440 3.842500 37 H 4.527264 4.630622 4.294418 5.488913 5.574104 38 H 4.015297 2.893612 4.928911 5.068975 4.213253 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781635 7.099867 4.361804 5.342950 43 H 7.572990 8.328512 2.219779 8.915402 9.581953 44 H 5.763335 4.862448 7.957138 6.323669 5.493019 45 H 9.229156 9.525493 2.744169 10.600335 10.868307 46 H 7.384920 6.650364 2.668779 8.634341 8.002543 47 H 11.240528 11.164845 4.653911 12.608443 12.543372 48 H 9.804619 8.857493 4.628133 11.028432 10.178948 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039605 8.845011 0.000000 24 C 7.829634 2.537068 9.800784 0.000000 25 C 2.089270 7.654281 5.589882 7.957332 0.000000 26 C 8.832661 3.023196 11.093403 1.402932 9.030879 27 C 8.047943 3.775624 9.772349 1.402361 7.829726 28 C 9.883705 4.406605 12.200200 2.424394 9.869748 29 C 9.186397 4.956929 11.007027 2.425275 8.778900 30 C 10.048905 5.215254 12.166250 2.801318 9.758954 31 C 11.281017 6.619915 13.437589 4.229629 10.842785 32 H 4.931905 4.210317 4.841201 5.685562 6.023754 33 H 3.201051 3.814161 6.125388 4.663085 3.870511 34 H 2.644231 4.596515 5.107456 6.057390 4.134354 35 H 6.395110 4.866668 5.723224 4.890118 6.515689 36 H 6.130187 5.780589 4.312064 6.390245 6.560777 37 H 6.992298 4.638644 5.929245 5.349214 7.579695 38 H 3.676266 5.656393 5.115771 5.627223 3.138913 39 H 4.673752 7.271881 3.372220 7.420031 4.258739 40 H 5.013411 8.508988 2.162167 9.982604 6.291854 41 H 5.752762 9.428336 2.144646 9.837153 5.505427 42 H 1.081205 6.933269 5.137676 8.217561 3.149054 43 H 7.602557 1.080620 9.816408 2.947110 8.460669 44 H 3.135041 8.473530 6.176474 8.521515 1.081467 45 H 8.943881 2.725097 11.329531 2.165031 9.367227 46 H 7.484400 4.041590 8.876816 2.146438 7.167085 47 H 10.711802 5.065640 13.185145 3.407463 10.755991 48 H 9.546924 5.899340 11.167865 3.408633 8.921514 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702515 5.026003 6.817210 6.260344 7.062909 34 H 7.053625 6.556007 8.283111 7.862494 8.645887 35 H 6.244959 4.653529 7.180727 5.842715 7.012854 36 H 7.699543 6.337445 8.754578 7.578601 8.706219 37 H 6.537525 5.502377 7.626162 6.755824 7.725576 38 H 6.922927 5.327619 7.787142 6.403545 7.564789 39 H 8.795936 7.039951 9.685880 8.116389 9.387822 40 H 11.140767 10.254020 12.380398 11.585550 12.589351 41 H 11.208734 9.502858 12.145387 10.583462 11.865328 42 H 9.153944 8.592552 10.284712 9.786741 10.578039 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592721 8.247050 10.320205 9.076837 10.086882 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383254 3.255802 0.000000 34 H 10.010132 2.600613 1.779354 0.000000 35 H 8.253082 3.058782 4.262406 4.742004 0.000000 36 H 9.983798 2.497201 4.715111 4.522255 1.776199 37 H 9.031815 2.474098 4.856208 4.871228 1.774236 38 H 8.735653 4.031688 2.595637 3.460937 3.485598 39 H 10.538127 4.316430 4.524816 4.583170 3.536987 40 H 13.947922 4.492467 6.144168 4.647935 6.436414 41 H 13.011155 5.802986 6.595909 6.117648 5.550408 42 H 11.856005 4.892687 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653839 5.377280 5.923113 44 H 11.074938 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856300 7.034260 6.728333 46 H 4.595253 5.568600 4.593212 6.087274 3.763479 47 H 2.674679 8.952489 7.678742 9.101116 8.210797 48 H 2.674657 8.044199 6.785229 8.412971 6.041950 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816796 0.000000 39 H 3.162429 4.703817 2.407403 0.000000 40 H 4.931209 6.133251 6.047595 4.950175 0.000000 41 H 4.514493 6.282099 4.762326 2.498997 4.299214 42 H 6.394153 7.165922 4.506788 5.344420 4.653167 43 H 6.815874 5.598955 6.650984 8.332531 9.348856 44 H 7.244243 8.325867 3.662454 4.640438 7.107582 45 H 8.027111 6.782313 7.417454 9.289708 11.168847 46 H 5.484320 4.851065 4.469531 6.040002 9.508666 47 H 9.750149 8.557809 8.798270 10.735758 13.276483 48 H 7.809742 7.143745 6.524853 8.104707 11.935971 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473570 7.597251 0.000000 44 H 5.767291 4.166342 9.282215 0.000000 45 H 11.639328 9.143377 2.246280 10.010461 0.000000 46 H 8.494852 8.088669 4.796006 7.561206 4.296996 47 H 13.190810 11.066184 4.697559 11.211934 2.451821 48 H 10.536348 10.233311 6.345079 9.105604 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871998552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 573. 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 4.00D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002890 -0.000001937 2 9 0.000000314 -0.000002230 -0.000000716 3 9 -0.000000121 0.000001161 -0.000000188 4 8 -0.000000180 0.000001359 0.000000579 5 7 -0.000000046 -0.000001042 0.000002741 6 7 0.000000113 -0.000000184 -0.000001249 7 7 -0.000000201 0.000000292 0.000003468 8 7 -0.000000150 -0.000001152 0.000004832 9 7 -0.000000326 0.000002452 -0.000000011 10 6 -0.000000003 0.000000042 0.000000051 11 6 0.000000142 -0.000000379 -0.000001551 12 6 0.000000097 -0.000001297 0.000001199 13 6 -0.000000039 0.000000321 0.000000010 14 6 0.000000031 0.000001003 -0.000002643 15 6 0.000000200 -0.000000962 -0.000001530 16 6 0.000000101 -0.000000818 -0.000000369 17 6 -0.000000227 0.000001771 0.000000317 18 6 0.000000201 -0.000001045 -0.000001385 19 6 0.000000116 -0.000000565 -0.000000443 20 6 -0.000000283 0.000002068 0.000000263 21 6 -0.000000004 -0.000001780 0.000003508 22 6 0.000000405 -0.000002543 -0.000001704 23 6 -0.000000102 0.000000900 -0.000000156 24 6 0.000000105 -0.000000320 -0.000001067 25 6 -0.000000314 0.000000168 0.000004775 26 6 0.000000159 -0.000001136 -0.000001179 27 6 -0.000000119 0.000001228 -0.000000662 28 6 0.000000094 -0.000000446 -0.000000825 29 6 -0.000000290 0.000001948 -0.000000466 30 6 -0.000000164 0.000001108 -0.000000508 31 6 -0.000000032 0.000001926 -0.000000328 32 1 0.000000261 -0.000001285 -0.000001978 33 1 0.000000092 -0.000001403 0.000001333 34 1 0.000000226 -0.000002380 0.000000814 35 1 -0.000000097 0.000001924 -0.000002254 36 1 -0.000000014 0.000001432 -0.000002693 37 1 0.000000139 0.000000676 -0.000003801 38 1 -0.000000261 0.000001392 0.000001686 39 1 -0.000000356 0.000002675 0.000000612 40 1 0.000000214 -0.000001482 -0.000000766 41 1 -0.000000405 0.000003203 0.000000508 42 1 0.000000159 -0.000002912 0.000003149 43 1 0.000000518 -0.000003465 -0.000001847 44 1 -0.000000443 0.000001020 0.000005633 45 1 0.000000365 -0.000002328 -0.000001473 46 1 -0.000000179 0.000001869 -0.000000616 47 1 0.000000204 -0.000001059 -0.000000987 48 1 -0.000000353 0.000003163 -0.000000144 ------------------------------------------------------------------- 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 0.000000160 RMS 0.000000019 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 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00168 0.00262 0.00345 0.00478 Eigenvalues --- 0.00540 0.00996 0.01236 0.01443 0.01498 Eigenvalues --- 0.01802 0.01912 0.01928 0.02011 0.02072 Eigenvalues --- 0.02120 0.02140 0.02148 0.02176 0.02185 Eigenvalues --- 0.02191 0.02205 0.02209 0.02217 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02287 0.02479 Eigenvalues --- 0.02519 0.02837 0.02983 0.03840 0.04684 Eigenvalues --- 0.04835 0.04932 0.05296 0.05452 0.05617 Eigenvalues --- 0.05693 0.05878 0.06024 0.06232 0.06948 Eigenvalues --- 0.06974 0.08088 0.08984 0.09353 0.12219 Eigenvalues --- 0.14054 0.14799 0.15439 0.15842 0.15990 Eigenvalues --- 0.15996 0.16003 0.16006 0.16017 0.16025 Eigenvalues --- 0.16054 0.16096 0.16175 0.16522 0.16699 Eigenvalues --- 0.17602 0.18708 0.20134 0.21952 0.22142 Eigenvalues --- 0.22616 0.22808 0.23332 0.23873 0.24087 Eigenvalues --- 0.24238 0.24499 0.24547 0.24722 0.24960 Eigenvalues --- 0.25005 0.25175 0.25875 0.26240 0.26662 Eigenvalues --- 0.27627 0.28114 0.29295 0.29477 0.30854 Eigenvalues --- 0.32050 0.33178 0.33879 0.34442 0.34460 Eigenvalues --- 0.34511 0.34571 0.34806 0.35142 0.35254 Eigenvalues --- 0.35407 0.35422 0.35439 0.35487 0.35521 Eigenvalues --- 0.35569 0.35647 0.35862 0.35976 0.36158 Eigenvalues --- 0.36680 0.41102 0.41776 0.42298 0.42523 Eigenvalues --- 0.42819 0.43683 0.44851 0.45482 0.45958 Eigenvalues --- 0.46592 0.47026 0.47526 0.47616 0.47730 Eigenvalues --- 0.48209 0.48824 0.49523 0.50389 0.52199 Eigenvalues --- 0.53238 0.54549 0.55874 0.57057 0.61461 Eigenvalues --- 0.64344 0.65480 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.21747804D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.55608587D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 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1.10157 -0.00000 0.00000 -0.00001 -0.00001 1.10157 D12 -3.12223 -0.00000 0.00000 -0.00001 -0.00001 -3.12223 D13 2.11195 -0.00000 0.00000 -0.00001 -0.00001 2.11195 D14 -2.08490 -0.00000 0.00000 -0.00001 -0.00001 -2.08491 D15 -0.02552 -0.00000 0.00000 -0.00001 -0.00001 -0.02553 D16 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D17 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 -0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00807 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D21 -3.12408 0.00000 0.00000 -0.00000 -0.00000 -3.12409 D22 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D23 -3.13758 -0.00000 0.00000 -0.00001 -0.00001 -3.13758 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 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1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09566 D49 0.04991 -0.00000 0.00000 -0.00001 -0.00001 0.04990 D50 1.12691 -0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 -0.00000 0.00000 -0.00001 -0.00001 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00001 -0.00001 -0.98611 D53 2.15946 0.00000 0.00000 -0.00001 -0.00001 2.15945 D54 1.12691 0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91780 -0.00000 0.00000 -0.00004 -0.00004 1.91776 D64 -1.25110 -0.00000 0.00000 -0.00004 -0.00004 -1.25113 D65 -2.18521 -0.00000 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0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000488 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.113297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701192 2.561147 2 9 0 -3.564280 -1.136587 1.728016 3 9 0 -6.998687 -1.092983 -1.444114 4 8 0 -0.864834 0.296969 -1.249627 5 7 0 -2.136061 2.031914 0.742879 6 7 0 1.551066 -1.019851 0.226878 7 7 0 -1.834033 2.740217 -0.365449 8 7 0 -3.515893 3.729746 0.760059 9 7 0 8.659881 0.910464 -1.678182 10 6 0 -1.554997 -0.206798 -0.135044 11 6 0 -0.884034 -1.559987 0.254999 12 6 0 -1.434388 0.798748 1.032787 13 6 0 -3.029967 -0.450537 -0.476201 14 6 0 -0.801506 -2.504244 -0.945470 15 6 0 0.479778 -1.381597 0.865119 16 6 0 -3.962330 -0.899214 0.459700 17 6 0 -3.507832 -0.231872 -1.769789 18 6 0 2.651020 -0.965455 1.052711 19 6 0 -5.296965 -1.122649 0.166460 20 6 0 -4.838907 -0.442201 -2.115275 21 6 0 -3.140325 2.632343 1.397666 22 6 0 2.402195 -1.304116 2.359770 23 6 0 -5.712387 -0.884581 -1.134769 24 6 0 3.947901 -0.566653 0.487965 25 6 0 -2.691374 3.746111 -0.312016 26 6 0 5.110702 -0.517341 1.271342 27 6 0 4.034046 -0.224433 -0.869268 28 6 0 6.322854 -0.138504 0.720279 29 6 0 5.241338 0.155919 -1.432157 30 6 0 6.395172 0.201079 -0.638461 31 6 0 7.643606 0.592158 -1.211647 32 1 0 -1.525255 -2.012112 1.017884 33 1 0 -0.377261 1.029866 1.187229 34 1 0 -1.850626 0.392100 1.954398 35 1 0 -0.146618 -2.086528 -1.711580 36 1 0 -1.792501 -2.664835 -1.377643 37 1 0 -0.401218 -3.472189 -0.633139 38 1 0 -1.066730 1.250812 -1.305387 39 1 0 -2.801715 0.106059 -2.519864 40 1 0 -5.983991 -1.469860 0.928880 41 1 0 -5.197434 -0.269331 -3.123687 42 1 0 -3.552997 2.246140 2.319378 43 1 0 3.084808 -1.343894 3.196547 44 1 0 -2.712787 4.514254 -1.072982 45 1 0 5.075761 -0.777909 2.323901 46 1 0 3.135997 -0.261219 -1.475379 47 1 0 7.215824 -0.104233 1.335106 48 1 0 5.296923 0.418820 -2.483191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744390 4.675410 0.000000 4 O 4.596135 4.267136 6.292372 0.000000 5 N 5.057205 3.612437 6.180052 2.931916 0.000000 6 N 2.560017 5.332336 8.711822 3.122604 4.813983 7 N 5.913687 4.733494 6.521548 2.773189 1.349557 8 N 7.137398 4.961903 6.344048 4.780263 2.187891 9 N 9.346041 12.853899 15.787949 9.554069 11.120771 10 C 3.849506 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087517 6.363494 2.390095 3.835016 12 C 3.655134 2.960626 6.377704 2.405325 1.448133 13 C 5.008267 2.369542 4.135255 2.417593 2.906507 14 C 3.917967 4.080555 6.375371 2.818389 5.020785 15 C 1.747005 4.142345 7.832196 3.016242 4.302280 16 C 5.222211 1.350340 3.589083 3.734586 3.465106 17 C 6.249051 3.613356 3.610214 2.745120 3.649655 18 C 2.535363 6.254220 9.968312 4.388132 5.656533 19 C 6.530158 2.332563 2.343221 4.864608 4.502759 20 C 7.395756 4.108252 2.353429 4.133881 4.647113 21 C 5.939103 3.807060 6.069656 4.199999 1.340823 22 C 1.710497 6.002166 10.143505 5.124910 5.859966 23 C 7.489832 3.587954 1.339288 4.990794 4.982130 24 C 3.975881 7.635143 11.128240 5.189170 6.620583 25 C 7.055193 5.363249 6.576582 4.013968 2.087977 26 C 4.698414 8.709037 12.423460 6.536468 7.700230 27 C 4.972847 8.081613 11.081788 4.941210 6.764639 28 C 6.072904 9.988349 13.529933 7.465456 8.732953 29 C 6.289798 9.444373 12.303582 6.110528 7.916828 30 C 6.761411 10.323771 13.480324 7.286316 8.834138 31 C 8.185730 11.715242 14.740777 8.513644 10.076456 32 H 2.767329 2.329904 6.071630 3.302971 4.099129 33 H 3.258608 3.891409 7.434631 2.590971 2.072420 34 H 3.393624 2.307540 6.344910 3.353597 2.058699 35 H 4.382896 4.941014 6.928890 2.531856 5.190743 36 H 4.786473 3.888426 5.438705 3.106323 5.164697 37 H 3.829713 4.586397 7.060092 3.847278 5.932811 38 H 5.193005 4.597713 6.379713 0.976569 2.439053 39 H 6.457721 4.491120 4.495500 2.324103 3.846752 40 H 6.933491 2.569960 2.608206 5.837238 5.206111 41 H 8.351488 5.192144 2.596899 4.754390 5.442248 42 H 5.844768 3.434047 6.098064 4.874760 2.130481 43 H 2.445334 6.812483 11.102953 6.169325 6.683864 44 H 7.989624 6.364168 7.067375 4.607779 3.129213 45 H 4.428912 8.667989 12.652648 7.015421 7.899691 46 H 4.904784 7.478082 10.168807 4.045885 6.162282 47 H 6.771399 10.836548 14.517369 8.493458 9.611015 48 H 7.113953 9.933502 12.431703 6.285202 8.261891 6 7 8 9 10 6 N 0.000000 7 N 5.093905 0.000000 8 N 6.965417 2.252685 0.000000 9 N 7.608589 10.732823 12.733533 0.000000 10 C 3.231048 2.969150 4.488063 10.391020 0.000000 11 C 2.494444 4.447382 5.929843 10.046225 1.559950 12 C 3.587440 2.425713 3.605245 10.452564 1.545800 13 C 4.669508 3.409316 4.386255 11.830031 1.533406 14 C 3.018678 5.376515 7.009947 10.085383 2.550058 15 C 1.298410 4.884401 6.488625 8.867695 2.553583 16 C 5.519628 4.296042 4.660128 12.929257 2.574570 17 C 5.495457 3.688779 4.700491 12.221562 2.546878 18 C 1.376538 5.988229 7.756377 6.861725 4.435865 19 C 6.849069 5.215033 5.202914 14.224268 3.864196 20 C 6.830162 4.713697 5.236703 13.573431 3.841978 21 C 6.059572 2.196955 1.323589 12.315461 3.594883 22 C 2.313969 6.459805 7.932377 7.769689 4.804952 23 C 7.391220 5.364014 5.450411 14.494122 4.329288 24 C 2.453237 6.715241 8.616339 5.392293 5.549731 25 C 6.403366 1.322766 1.352570 11.779571 4.116815 26 C 3.743585 7.843476 9.628982 4.830631 6.819523 27 C 2.828324 6.593735 8.677086 4.831219 5.637091 28 C 4.877518 8.717835 10.571939 3.509223 7.924442 29 C 4.213424 7.607716 9.709128 3.509459 6.928509 30 C 5.069995 8.616355 10.613038 2.590976 7.976527 31 C 6.464285 9.754786 11.758678 1.162664 9.295790 32 H 3.327765 4.959192 6.082602 10.933765 2.142261 33 H 2.973560 2.730988 4.162072 9.481285 2.159816 34 H 4.068100 3.300851 3.916560 11.132614 2.193591 35 H 2.788826 5.287429 7.161708 9.302554 2.828848 36 H 4.057080 5.499168 6.959204 11.051035 2.764490 37 H 3.250385 6.381113 7.969320 10.119451 3.498868 38 H 3.789011 1.921084 4.050875 9.739701 1.932029 39 H 5.268678 3.537895 4.939540 11.520576 2.709161 40 H 7.581056 6.051628 5.758118 15.063390 4.726865 41 H 7.571778 5.289398 5.822687 13.982367 4.712033 42 H 6.410672 3.226026 2.152659 12.919710 4.004134 43 H 3.358020 7.318659 8.674535 7.741225 5.824111 44 H 7.106082 2.102384 2.149528 11.945340 4.950610 45 H 4.108469 8.207014 9.827568 5.631446 7.095036 46 H 2.446468 5.911156 8.072957 5.650422 4.879025 47 H 5.844314 9.637567 11.410514 3.492108 8.893771 48 H 4.842075 7.792576 9.957240 3.492741 7.270075 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523997 2.526585 0.000000 14 C 1.529562 3.901769 3.066588 0.000000 15 C 1.504677 2.906209 3.870959 2.486012 0.000000 16 C 3.155063 3.098709 1.395178 3.813323 4.486578 17 C 3.570430 3.635352 1.396259 3.628688 4.915856 18 C 3.672386 4.450098 5.905618 4.275574 2.218706 19 C 4.435433 4.400204 2.450312 4.832633 5.824598 20 C 4.744329 4.800104 2.441085 4.681994 6.168762 21 C 4.896137 2.530894 3.609391 6.111046 5.431433 22 C 3.910861 4.571902 6.187060 4.756955 2.436324 23 C 5.069578 5.082635 2.795977 5.174543 6.526062 24 C 4.938479 5.579443 7.045121 5.325961 3.582493 25 C 5.634062 3.474976 4.213485 6.560473 6.142902 26 C 6.169029 6.680359 8.326395 6.619384 4.728363 27 C 5.218735 5.879497 7.078553 5.346579 4.120673 28 C 7.360458 7.819904 9.434203 7.689470 5.975600 29 C 6.581110 7.145243 8.348421 6.620370 5.505805 30 C 7.542312 8.028218 9.449031 7.694492 6.305355 31 C 8.916470 9.353617 10.749570 8.998804 7.715510 32 H 1.094338 2.812368 2.633432 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149497 2.579424 34 H 2.762770 1.089946 2.829963 4.230685 3.124630 35 H 2.165286 4.185059 3.537842 1.091003 2.743843 36 H 2.170604 4.234953 2.692032 1.092993 3.440920 37 H 2.162965 4.699324 4.008158 1.093023 2.718732 38 H 3.220058 2.409687 2.726983 3.781578 3.745979 39 H 3.762057 3.869203 2.130365 3.645988 4.943624 40 H 5.145075 5.084907 3.426300 5.607253 6.464686 41 H 5.629097 5.707678 3.426359 5.391071 7.026980 42 H 5.086415 2.870324 3.919296 6.387181 5.615925 43 H 4.944806 5.449395 7.188716 5.797082 3.496164 44 H 6.481070 4.457976 5.010579 7.275202 6.979238 45 H 6.356977 6.821647 8.581991 6.943435 4.859583 46 H 4.565266 5.320042 6.249265 4.562444 3.713310 47 H 8.300214 8.702467 10.410427 8.674022 6.872180 48 H 7.043975 7.603748 8.609348 6.935396 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640214 6.814405 0.000000 19 C 1.384617 2.782722 7.998788 0.000000 20 C 2.758214 1.391172 8.149168 2.424695 0.000000 21 C 3.745312 4.286205 6.826626 4.501880 4.967771 22 C 6.654426 7.289128 1.372956 8.007534 8.555845 23 C 2.367540 2.385234 8.645125 1.386525 1.385663 24 C 7.917268 7.797274 1.469653 9.267148 9.165169 25 C 4.877491 4.314633 7.252759 5.542822 5.040397 26 C 9.117263 9.143801 2.509709 10.483639 10.510449 27 C 8.134096 7.595454 2.481104 9.431188 8.962659 28 C 10.316569 10.141575 3.778455 11.674565 11.520308 29 C 9.455154 8.764266 3.760558 10.735276 10.121054 30 C 10.473511 9.976815 4.270777 11.794330 11.348979 31 C 11.820124 11.195764 5.699070 13.126238 12.557849 32 H 2.736685 3.856292 4.305575 3.967602 4.823027 33 H 4.135622 4.487362 3.629034 5.466149 5.742804 34 H 2.891523 4.123741 4.787568 4.167546 5.117433 35 H 4.547947 3.839387 4.089608 5.566163 4.988422 36 H 3.346849 3.002574 5.342227 4.128421 3.842498 37 H 4.527252 4.630624 4.294410 5.488901 5.574104 38 H 4.015301 2.893614 4.928908 5.068979 4.213256 39 H 3.351925 1.084164 6.606342 3.866825 2.148123 40 H 2.152413 3.866108 8.650617 1.083441 3.410892 41 H 3.842252 2.165456 8.917686 3.400460 1.084122 42 H 3.676847 4.781617 7.099902 4.361790 5.342928 43 H 7.572993 8.328505 2.219780 8.915408 9.581950 44 H 5.763342 4.862443 7.957148 6.323676 5.493014 45 H 9.229141 9.525468 2.744170 10.600323 10.868285 46 H 7.384972 6.650414 2.668780 8.634382 8.002581 47 H 11.240527 11.164831 4.653911 12.608441 12.543360 48 H 9.804671 8.857542 4.628133 11.028474 10.178986 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039592 8.845013 0.000000 24 C 7.829692 2.537068 9.800791 0.000000 25 C 2.089270 7.654259 5.589880 7.957378 0.000000 26 C 8.832661 3.023194 11.093399 1.402932 9.030860 27 C 8.048090 3.775625 9.772372 1.402361 7.829880 28 C 9.883734 4.406603 12.200200 2.424394 9.869761 29 C 9.186558 4.956929 11.007051 2.425275 8.779073 30 C 10.049008 5.215253 12.166264 2.801318 9.759054 31 C 11.281136 6.619915 13.437605 4.229629 10.842904 32 H 4.931901 4.210318 4.841210 5.685561 6.023753 33 H 3.201053 3.814145 6.125387 4.663139 3.870509 34 H 2.644232 4.596516 5.107452 6.057437 4.134353 35 H 6.395110 4.866673 5.723213 4.890102 6.515692 36 H 6.130176 5.780596 4.312053 6.390233 6.560775 37 H 6.992294 4.638660 5.929238 5.349191 7.579695 38 H 3.676264 5.656366 5.115774 5.627238 3.138912 39 H 4.673736 7.271870 3.372220 7.420033 4.258727 40 H 5.013409 8.508998 2.162167 9.982618 6.291861 41 H 5.752742 9.428332 2.144645 9.837153 5.505417 42 H 1.081205 6.933272 5.137656 8.217624 3.149054 43 H 7.602546 1.080620 9.816410 2.947109 8.460640 44 H 3.135040 8.473503 6.176475 8.521557 1.081467 45 H 8.943814 2.725094 11.329516 2.165031 9.367134 46 H 7.484604 4.041592 8.876852 2.146438 7.167312 47 H 10.711796 5.065637 13.185138 3.407463 10.755962 48 H 9.547139 5.899341 11.167900 3.408633 8.921757 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401188 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137016 8.074144 7.515973 8.388972 33 H 5.702513 5.026139 6.817233 6.260481 7.062993 34 H 7.053633 6.556109 8.283138 7.862601 8.645958 35 H 6.244965 4.653477 7.180725 5.842664 7.012828 36 H 7.699550 6.337402 8.754577 7.578557 8.706196 37 H 6.537541 5.502295 7.626162 6.755741 7.725532 38 H 6.922901 5.327707 7.787135 6.403638 7.564834 39 H 8.795920 7.039980 9.685871 8.116421 9.387834 40 H 11.140772 10.254048 12.380407 11.585581 12.589372 41 H 11.208723 9.502876 12.145379 10.583481 11.865334 42 H 9.153954 8.592695 10.284750 9.786898 10.578145 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592694 8.247206 10.320211 9.077015 10.086982 45 H 1.084895 3.404091 2.129714 3.873942 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383347 3.255795 0.000000 34 H 10.010210 2.600608 1.779354 0.000000 35 H 8.253054 3.058782 4.262417 4.742007 0.000000 36 H 9.983771 2.497201 4.715113 4.522248 1.776199 37 H 9.031765 2.474097 4.856213 4.871227 1.774236 38 H 8.735706 4.031688 2.595634 3.460936 3.485604 39 H 10.538143 4.316440 4.524813 4.583166 3.536990 40 H 13.947946 4.492470 6.144169 4.647934 6.436399 41 H 13.011164 5.802999 6.595907 6.117643 5.550405 42 H 11.856126 4.892682 3.584185 2.543372 6.828180 43 H 6.630469 5.142545 4.653817 5.377278 5.923119 44 H 11.075060 6.955243 4.764891 5.186569 7.110791 45 H 4.579412 6.841225 5.856238 7.034223 6.728361 46 H 4.595253 5.568595 4.593404 6.087413 3.763390 47 H 2.674679 8.952491 7.678735 9.101120 8.210807 48 H 2.674658 8.044194 6.785404 8.413106 6.041878 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982996 4.816800 0.000000 39 H 3.162441 4.703825 2.407403 0.000000 40 H 4.931187 6.133235 6.047600 4.950175 0.000000 41 H 4.514497 6.282103 4.762328 2.498998 4.299214 42 H 6.394136 7.165915 4.506786 5.344402 4.653157 43 H 6.815882 5.598974 6.650953 8.332519 9.348866 44 H 7.244244 8.325868 3.662454 4.640427 7.107591 45 H 8.027138 6.782369 7.417388 9.289676 11.168841 46 H 5.484252 4.850937 4.469681 6.040055 9.508704 47 H 9.750159 8.557829 8.798241 10.735739 13.276486 48 H 7.809680 7.143630 6.524991 8.104757 11.936011 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.473566 7.597251 0.000000 44 H 5.767283 4.166341 9.282180 0.000000 45 H 11.639305 9.143323 2.246274 10.010359 0.000000 46 H 8.494884 8.088860 4.796008 7.561438 4.296997 47 H 13.190795 11.066189 4.697554 11.211896 2.451820 48 H 10.536380 10.233515 6.345079 9.105861 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760345 0.0623239 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3859005564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3373 448. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 5 cycles NFock= 5 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 0.000000517 -0.000002905 -0.000001942 2 9 0.000000297 -0.000002240 -0.000000648 3 9 -0.000000203 0.000001158 -0.000000231 4 8 -0.000000358 0.000001428 0.000000606 5 7 -0.000000025 -0.000000921 0.000002790 6 7 0.000000006 -0.000000090 -0.000001187 7 7 -0.000000442 0.000000312 0.000003595 8 7 -0.000000076 -0.000001147 0.000004890 9 7 -0.000000320 0.000002450 0.000000049 10 6 0.000000000 -0.000000097 0.000000071 11 6 0.000000111 -0.000000250 -0.000001663 12 6 0.000000089 -0.000001416 0.000001269 13 6 0.000000060 0.000000333 0.000000149 14 6 0.000000024 0.000001067 -0.000002500 15 6 0.000000232 -0.000001043 -0.000001654 16 6 0.000000300 -0.000000729 -0.000000527 17 6 -0.000000168 0.000001757 0.000000366 18 6 0.000000308 -0.000001125 -0.000001371 19 6 -0.000000127 -0.000000567 -0.000000641 20 6 -0.000000210 0.000002085 0.000000197 21 6 0.000000045 -0.000001944 0.000003525 22 6 0.000000324 -0.000002562 -0.000001657 23 6 -0.000000008 0.000000852 0.000000100 24 6 0.000000086 -0.000000328 -0.000001182 25 6 -0.000000208 0.000000280 0.000004459 26 6 0.000000245 -0.000001120 -0.000001216 27 6 -0.000000141 0.000001185 -0.000000463 28 6 0.000000125 -0.000000361 -0.000001170 29 6 -0.000000033 0.000002002 -0.000000406 30 6 -0.000000128 0.000001095 -0.000000367 31 6 -0.000000256 0.000001869 -0.000000356 32 1 0.000000215 -0.000001319 -0.000001959 33 1 0.000000080 -0.000001389 0.000001320 34 1 0.000000232 -0.000002368 0.000000828 35 1 -0.000000097 0.000001919 -0.000002262 36 1 -0.000000033 0.000001395 -0.000002717 37 1 0.000000180 0.000000651 -0.000003826 38 1 -0.000000249 0.000001323 0.000001646 39 1 -0.000000390 0.000002668 0.000000558 40 1 0.000000264 -0.000001463 -0.000000747 41 1 -0.000000378 0.000003203 0.000000520 42 1 0.000000187 -0.000002924 0.000003137 43 1 0.000000539 -0.000003434 -0.000001830 44 1 -0.000000480 0.000001074 0.000005616 45 1 0.000000271 -0.000002355 -0.000001433 46 1 -0.000000207 0.000001895 -0.000000656 47 1 0.000000159 -0.000001062 -0.000001003 48 1 -0.000000359 0.000003156 -0.000000078 ------------------------------------------------------------------- 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 0.000000230 RMS 0.000000051 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 37 DE= 3.55D-11 DEPred=-1.11D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00173 0.00269 0.00338 0.00482 Eigenvalues --- 0.00539 0.00994 0.01235 0.01443 0.01498 Eigenvalues --- 0.01801 0.01912 0.01926 0.02003 0.02072 Eigenvalues --- 0.02116 0.02139 0.02148 0.02175 0.02185 Eigenvalues --- 0.02193 0.02205 0.02208 0.02217 0.02238 Eigenvalues --- 0.02250 0.02269 0.02277 0.02287 0.02479 Eigenvalues --- 0.02519 0.02822 0.02978 0.03837 0.04653 Eigenvalues --- 0.04811 0.04931 0.05345 0.05447 0.05617 Eigenvalues --- 0.05693 0.05873 0.06029 0.06196 0.06962 Eigenvalues --- 0.06982 0.08093 0.08986 0.09349 0.12194 Eigenvalues --- 0.14021 0.14631 0.15370 0.15771 0.15990 Eigenvalues --- 0.15995 0.16003 0.16006 0.16016 0.16021 Eigenvalues --- 0.16053 0.16092 0.16176 0.16515 0.16708 Eigenvalues --- 0.17582 0.18652 0.20114 0.21935 0.22135 Eigenvalues --- 0.22611 0.22803 0.23329 0.23800 0.24072 Eigenvalues --- 0.24230 0.24501 0.24525 0.24702 0.24957 Eigenvalues --- 0.25002 0.25145 0.25873 0.26249 0.26666 Eigenvalues --- 0.27586 0.28145 0.29340 0.29500 0.30845 Eigenvalues --- 0.32026 0.33148 0.33875 0.34441 0.34456 Eigenvalues --- 0.34510 0.34562 0.34804 0.35137 0.35251 Eigenvalues --- 0.35406 0.35423 0.35444 0.35485 0.35522 Eigenvalues --- 0.35569 0.35650 0.35854 0.35961 0.36120 Eigenvalues --- 0.36588 0.40962 0.41745 0.42273 0.42478 Eigenvalues --- 0.42835 0.43682 0.44861 0.45475 0.45980 Eigenvalues --- 0.46596 0.47032 0.47519 0.47640 0.47724 Eigenvalues --- 0.48267 0.48823 0.49513 0.50270 0.52188 Eigenvalues --- 0.53231 0.54483 0.55890 0.57074 0.61486 Eigenvalues --- 0.64243 0.65429 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.55655340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48672 0.51328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 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R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 -0.00000 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A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 0.00000 -0.00000 0.00000 -0.00000 2.07752 A47 2.20519 -0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08556 0.00000 -0.00000 0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 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-3.11721 D61 1.06340 0.00000 -0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 -0.00000 -0.00000 -1.02533 D63 1.91776 0.00000 0.00002 0.00000 0.00002 1.91778 D64 -1.25113 0.00000 0.00002 0.00000 0.00002 -1.25111 D65 -2.18525 0.00000 0.00002 0.00000 0.00002 -2.18523 D66 0.92904 0.00000 0.00002 0.00000 0.00002 0.92906 D67 -0.12014 0.00000 0.00002 0.00000 0.00002 -0.12012 D68 2.99415 0.00000 0.00002 0.00000 0.00002 2.99417 D69 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13599 0.00000 -0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D74 0.00845 -0.00000 -0.00000 -0.00000 -0.00000 0.00845 D75 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 0.00000 0.00001 0.00000 0.00001 3.13853 D87 -3.14013 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D88 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11938 -0.00000 0.00004 -0.00000 0.00004 -3.11934 D90 0.02245 0.00000 0.00004 -0.00000 0.00004 0.02249 D91 0.02102 0.00000 0.00004 -0.00000 0.00004 0.02106 D92 -3.12034 0.00000 0.00004 -0.00000 0.00004 -3.12029 D93 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14115 D102 0.00193 0.00000 0.00001 -0.00000 0.00001 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D105 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 0.00000 -0.00000 0.00081 D107 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D110 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D112 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.046915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701227 2.561144 2 9 0 -3.564277 -1.136561 1.728029 3 9 0 -6.998695 -1.092974 -1.444089 4 8 0 -0.864834 0.296944 -1.249643 5 7 0 -2.136039 2.031916 0.742854 6 7 0 1.551060 -1.019856 0.226883 7 7 0 -1.834016 2.740206 -0.365484 8 7 0 -3.515858 3.729759 0.760029 9 7 0 8.659860 0.910527 -1.678162 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559997 0.255002 12 6 0 -1.434373 0.798748 1.032770 13 6 0 -3.029967 -0.450541 -0.476199 14 6 0 -0.801516 -2.504264 -0.945460 15 6 0 0.479774 -1.381612 0.865121 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507836 -0.231889 -1.769788 18 6 0 2.651016 -0.965470 1.052714 19 6 0 -5.296968 -1.122631 0.166479 20 6 0 -4.838913 -0.442214 -2.115267 21 6 0 -3.140293 2.632359 1.397643 22 6 0 2.402194 -1.304147 2.359770 23 6 0 -5.712393 -0.884577 -1.134752 24 6 0 3.947894 -0.566655 0.487970 25 6 0 -2.691348 3.746107 -0.312054 26 6 0 5.110706 -0.517394 1.271335 27 6 0 4.034025 -0.224369 -0.869246 28 6 0 6.322854 -0.138541 0.720276 29 6 0 5.241313 0.156000 -1.432132 30 6 0 6.395158 0.201110 -0.638448 31 6 0 7.643588 0.592206 -1.211631 32 1 0 -1.525263 -2.012114 1.017890 33 1 0 -0.377243 1.029861 1.187203 34 1 0 -1.850608 0.392112 1.954387 35 1 0 -0.146628 -2.086556 -1.711574 36 1 0 -1.792512 -2.664856 -1.377631 37 1 0 -0.401230 -3.472207 -0.633122 38 1 0 -1.066726 1.250787 -1.305411 39 1 0 -2.801719 0.106027 -2.519870 40 1 0 -5.983993 -1.469828 0.928905 41 1 0 -5.197442 -0.269355 -3.123680 42 1 0 -3.552960 2.246169 2.319363 43 1 0 3.084808 -1.343930 3.196546 44 1 0 -2.712762 4.514242 -1.073028 45 1 0 5.075776 -0.778018 2.323880 46 1 0 3.135967 -0.261116 -1.475347 47 1 0 7.215832 -0.104309 1.335092 48 1 0 5.296887 0.418954 -2.483153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057228 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332329 8.711820 3.122601 4.813963 7 N 5.913714 4.733489 6.521547 2.773189 1.349557 8 N 7.137421 4.961899 6.344056 4.780264 2.187891 9 N 9.346041 12.853880 15.787944 9.554053 11.120714 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655155 2.960625 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080564 6.375375 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222213 1.350340 3.589083 3.734585 3.465105 17 C 6.249055 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968310 4.388136 5.656521 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133879 4.647117 21 C 5.939124 3.807056 6.069664 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124922 5.859974 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635132 11.128238 5.189167 6.620557 25 C 7.055219 5.363244 6.576583 4.013969 2.087977 26 C 4.698414 8.709033 12.423462 6.536479 7.700233 27 C 4.972846 8.081591 11.081779 4.941183 6.764568 28 C 6.072905 9.988342 13.529933 7.465460 8.732942 29 C 6.289797 9.444350 12.303572 6.110500 7.916752 30 C 6.761410 10.323755 13.480319 7.286304 8.834091 31 C 8.185730 11.715224 14.740771 8.513629 10.076403 32 H 2.767326 2.329907 6.071624 3.302971 4.099131 33 H 3.258636 3.891408 7.434632 2.590971 2.072421 34 H 3.393641 2.307539 6.344913 3.353597 2.058699 35 H 4.382890 4.941020 6.928894 2.531852 5.190740 36 H 4.786464 3.888439 5.438711 3.106320 5.164701 37 H 3.829694 4.586408 7.060097 3.847276 5.932811 38 H 5.193026 4.597711 6.379710 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846758 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442253 42 H 5.844784 3.434045 6.098077 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169338 6.683875 44 H 7.989651 6.364163 7.067374 4.607779 3.129213 45 H 4.428913 8.667993 12.652654 7.015445 7.899725 46 H 4.904783 7.478054 10.168793 4.045836 6.162181 47 H 6.771399 10.836544 14.517372 8.493470 9.611020 48 H 7.113952 9.933473 12.431690 6.285160 8.261789 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608588 10.732767 12.733459 0.000000 10 C 3.231040 2.969149 4.488064 10.391001 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587420 2.425713 3.605245 10.452521 1.545800 13 C 4.669503 3.409314 4.386258 11.830017 1.533406 14 C 3.018687 5.376513 7.009949 10.085399 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296038 4.660128 12.929242 2.574570 17 C 5.495454 3.688779 4.700499 12.221552 2.546877 18 C 1.376538 5.988224 7.756364 6.861724 4.435862 19 C 6.849065 5.215029 5.202917 14.224257 3.864196 20 C 6.830160 4.713697 5.236713 13.573424 3.841978 21 C 6.059550 2.196954 1.323589 12.315393 3.594885 22 C 2.313969 6.459819 7.932384 7.769689 4.804958 23 C 7.391218 5.364013 5.450418 14.494114 4.329288 24 C 2.453236 6.715221 8.616309 5.392293 5.549723 25 C 6.403349 1.322766 1.352570 11.779503 4.116815 26 C 3.743584 7.843487 9.628985 4.830631 6.819526 27 C 2.828324 6.593662 8.677004 4.831220 5.637064 28 C 4.877517 8.717831 10.571925 3.509223 7.924440 29 C 4.213423 7.607637 9.709036 3.509459 6.928481 30 C 5.069994 8.616311 10.612980 2.590976 7.976511 31 C 6.464284 9.754734 11.758611 1.162664 9.295772 32 H 3.327766 4.959193 6.082604 10.933767 2.142261 33 H 2.973534 2.730990 4.162071 9.481234 2.159816 34 H 4.068080 3.300852 3.916560 11.132570 2.193591 35 H 2.788837 5.287425 7.161707 9.302572 2.828847 36 H 4.057088 5.499168 6.959210 11.051053 2.764492 37 H 3.250396 6.381111 7.969322 10.119478 3.498868 38 H 3.789005 1.921084 4.050875 9.739672 1.932029 39 H 5.268677 3.537898 4.939551 11.520569 2.709161 40 H 7.581051 6.051623 5.758117 15.063377 4.726864 41 H 7.571777 5.289399 5.822700 13.982363 4.712032 42 H 6.410648 3.226026 2.152659 12.919641 4.004136 43 H 3.358020 7.318678 8.674545 7.741225 5.824117 44 H 7.106067 2.102384 2.149528 11.945271 4.950611 45 H 4.108468 8.207058 9.827608 5.631446 7.095050 46 H 2.446468 5.911046 8.072842 5.650422 4.878982 47 H 5.844313 9.637581 11.410520 3.492107 8.893775 48 H 4.842074 7.792465 9.957115 3.492742 7.270037 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486576 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450086 5.905616 4.275577 2.218706 19 C 4.435433 4.400205 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571908 6.187062 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526060 24 C 4.938479 5.579420 7.045115 5.325968 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680359 8.326398 6.619380 4.728362 27 C 5.218735 5.879439 7.078533 5.346605 4.120672 28 C 7.360457 7.819893 9.434202 7.689471 5.975600 29 C 6.581110 7.145184 8.348400 6.620395 5.505804 30 C 7.542311 8.028181 9.449019 7.694505 6.305354 31 C 8.916469 9.353575 10.749557 8.998819 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745984 39 H 3.762054 3.869205 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615920 43 H 4.944806 5.449402 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356976 6.821671 8.582002 6.943419 4.859582 46 H 4.565266 5.319960 6.249234 4.562484 3.713309 47 H 8.300213 8.702468 10.410430 8.674017 6.872180 48 H 7.043975 7.603671 8.609320 6.935431 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286214 6.826610 4.501885 4.967781 22 C 6.654424 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917261 7.797271 1.469653 9.267142 9.165167 25 C 4.877489 4.314637 7.252751 5.542820 5.040401 26 C 9.117263 9.143806 2.509709 10.483639 10.510453 27 C 8.134077 7.595439 2.481104 9.431173 8.962647 28 C 10.316564 10.141578 3.778455 11.674561 11.520311 29 C 9.455134 8.764250 3.760558 10.735261 10.121042 30 C 10.473499 9.976808 4.270777 11.794320 11.348973 31 C 11.820110 11.195755 5.699069 13.126227 12.557842 32 H 2.736683 3.856286 4.305575 3.967598 4.823021 33 H 4.135622 4.487363 3.629019 5.466150 5.742805 34 H 2.891524 4.123743 4.787553 4.167547 5.117435 35 H 4.547952 3.839387 4.089613 5.566169 4.988423 36 H 3.346860 3.002574 5.342231 4.128431 3.842499 37 H 4.527259 4.630623 4.294413 5.488908 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781628 7.099883 4.361798 5.342941 43 H 7.572991 8.328508 2.219779 8.915404 9.581951 44 H 5.763338 4.862446 7.957144 6.323672 5.493017 45 H 9.229148 9.525480 2.744169 10.600328 10.868295 46 H 7.384945 6.650389 2.668780 8.634361 8.002562 47 H 11.240527 11.164838 4.653911 12.608442 12.543366 48 H 9.804645 8.857518 4.628133 11.028453 10.178967 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829661 2.537068 9.800788 0.000000 25 C 2.089270 7.654272 5.589881 7.957354 0.000000 26 C 8.832659 3.023195 11.093401 1.402932 9.030869 27 C 8.048013 3.775624 9.772360 1.402361 7.829801 28 C 9.883717 4.406604 12.200200 2.424394 9.869754 29 C 9.186474 4.956929 11.007039 2.425275 8.778984 30 C 10.048953 5.215253 12.166257 2.801318 9.759002 31 C 11.281074 6.619915 13.437597 4.229629 10.842843 32 H 4.931903 4.210317 4.841205 5.685561 6.023754 33 H 3.201052 3.814154 6.125388 4.663110 3.870510 34 H 2.644231 4.596516 5.107454 6.057412 4.134354 35 H 6.395109 4.866672 5.723217 4.890112 6.515689 36 H 6.130183 5.780592 4.312059 6.390240 6.560777 37 H 6.992296 4.638650 5.929242 5.349202 7.579696 38 H 3.676265 5.656381 5.115772 5.627231 3.138913 39 H 4.673745 7.271876 3.372220 7.420032 4.258734 40 H 5.013411 8.508992 2.162167 9.982611 6.291857 41 H 5.752753 9.428334 2.144646 9.837153 5.505423 42 H 1.081205 6.933270 5.137668 8.217590 3.149054 43 H 7.602553 1.080620 9.816409 2.947109 8.460657 44 H 3.135041 8.473519 6.176475 8.521536 1.081467 45 H 8.943846 2.725095 11.329523 2.165031 9.367181 46 H 7.484499 4.041591 8.876834 2.146438 7.167196 47 H 10.711797 5.065638 13.185141 3.407463 10.755976 48 H 9.547028 5.899341 11.167883 3.408633 8.921632 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515975 8.388973 33 H 5.702513 5.026068 6.817220 6.260409 7.062949 34 H 7.053627 6.556055 8.283122 7.862545 8.645920 35 H 6.244964 4.653506 7.180728 5.842692 7.012843 36 H 7.699547 6.337426 8.754579 7.578581 8.706209 37 H 6.537531 5.502336 7.626161 6.755783 7.725553 38 H 6.922915 5.327663 7.787140 6.403591 7.564812 39 H 8.795928 7.039966 9.685876 8.116406 9.387829 40 H 11.140769 10.254033 12.380401 11.585565 12.589361 41 H 11.208728 9.502867 12.145383 10.583472 11.865331 42 H 9.153947 8.592620 10.284728 9.786816 10.578089 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592708 8.247126 10.320208 9.076924 10.086931 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383298 3.255799 0.000000 34 H 10.010169 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262411 4.742005 0.000000 36 H 9.983786 2.497200 4.715113 4.522252 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735680 4.031688 2.595636 3.460936 3.485600 39 H 10.538136 4.316434 4.524815 4.583168 3.536986 40 H 13.947933 4.492468 6.144169 4.647935 6.436406 41 H 13.011160 5.802991 6.595908 6.117646 5.550404 42 H 11.856062 4.892684 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653830 5.377279 5.923117 44 H 11.074997 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841222 5.856268 7.034240 6.728348 46 H 4.595253 5.568599 4.593304 6.087341 3.763438 47 H 2.674679 8.952490 7.678737 9.101116 8.210803 48 H 2.674657 8.044197 6.785313 8.413036 6.041917 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162436 4.703820 2.407402 0.000000 40 H 4.931198 6.133245 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394146 7.165919 4.506787 5.344412 4.653163 43 H 6.815877 5.598962 6.650971 8.332526 9.348860 44 H 7.244245 8.325868 3.662454 4.640434 7.107586 45 H 8.027124 6.782339 7.417422 9.289692 11.168843 46 H 5.484288 4.851002 4.469605 6.040029 9.508685 47 H 9.750155 8.557818 8.798257 10.735749 13.276484 48 H 7.809714 7.143688 6.524921 8.104733 11.935991 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473568 7.597251 0.000000 44 H 5.767288 4.166342 9.282201 0.000000 45 H 11.639316 9.143348 2.246276 10.010411 0.000000 46 H 8.494868 8.088761 4.796007 7.561319 4.296996 47 H 13.190803 11.066184 4.697556 11.211915 2.451821 48 H 10.536365 10.233409 6.345079 9.105730 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865401356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2788 2550. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3065 1979. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000002881 -0.000001935 2 9 0.000000310 -0.000002228 -0.000000712 3 9 -0.000000125 0.000001163 -0.000000189 4 8 -0.000000202 0.000001371 0.000000553 5 7 0.000000032 -0.000000875 0.000002473 6 7 0.000000183 -0.000000167 -0.000001334 7 7 -0.000000365 0.000000257 0.000003672 8 7 -0.000000351 -0.000000956 0.000004908 9 7 -0.000000308 0.000002447 -0.000000017 10 6 -0.000000006 0.000000074 0.000000135 11 6 0.000000102 -0.000000367 -0.000001612 12 6 0.000000039 -0.000001227 0.000001259 13 6 -0.000000046 0.000000307 -0.000000041 14 6 0.000000037 0.000000991 -0.000002652 15 6 0.000000161 -0.000000994 -0.000001460 16 6 0.000000123 -0.000000817 -0.000000361 17 6 -0.000000227 0.000001771 0.000000322 18 6 0.000000189 -0.000001061 -0.000001268 19 6 0.000000088 -0.000000569 -0.000000456 20 6 -0.000000247 0.000002072 0.000000267 21 6 0.000000118 -0.000002037 0.000003613 22 6 0.000000381 -0.000002551 -0.000001726 23 6 -0.000000102 0.000000896 -0.000000148 24 6 0.000000119 -0.000000319 -0.000001042 25 6 -0.000000017 -0.000000032 0.000004589 26 6 0.000000198 -0.000001115 -0.000001179 27 6 -0.000000135 0.000001217 -0.000000687 28 6 0.000000065 -0.000000435 -0.000000821 29 6 -0.000000249 0.000001945 -0.000000482 30 6 -0.000000116 0.000001121 -0.000000495 31 6 -0.000000102 0.000001912 -0.000000304 32 1 0.000000259 -0.000001287 -0.000001965 33 1 0.000000071 -0.000001422 0.000001329 34 1 0.000000246 -0.000002381 0.000000791 35 1 -0.000000096 0.000001927 -0.000002250 36 1 -0.000000014 0.000001433 -0.000002689 37 1 0.000000143 0.000000674 -0.000003795 38 1 -0.000000248 0.000001388 0.000001677 39 1 -0.000000364 0.000002668 0.000000615 40 1 0.000000219 -0.000001482 -0.000000760 41 1 -0.000000410 0.000003201 0.000000504 42 1 0.000000122 -0.000002896 0.000003188 43 1 0.000000494 -0.000003458 -0.000001875 44 1 -0.000000480 0.000001073 0.000005614 45 1 0.000000360 -0.000002313 -0.000001485 46 1 -0.000000184 0.000001857 -0.000000624 47 1 0.000000189 -0.000001046 -0.000000993 48 1 -0.000000355 0.000003150 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 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 DE= -2.27D-12 DEPred=-1.05D-11 R= 2.17D-01 Trust test= 2.17D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00024 0.00158 0.00265 0.00359 0.00480 Eigenvalues --- 0.00542 0.00995 0.01238 0.01456 0.01498 Eigenvalues --- 0.01803 0.01915 0.01928 0.01995 0.02073 Eigenvalues --- 0.02125 0.02142 0.02150 0.02175 0.02185 Eigenvalues --- 0.02194 0.02205 0.02210 0.02218 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02288 0.02480 Eigenvalues --- 0.02520 0.02847 0.03028 0.03838 0.04731 Eigenvalues --- 0.04842 0.04934 0.05369 0.05461 0.05619 Eigenvalues --- 0.05705 0.05886 0.06035 0.06262 0.06982 Eigenvalues --- 0.06999 0.08094 0.09060 0.09360 0.12265 Eigenvalues --- 0.13989 0.15165 0.15546 0.15894 0.15990 Eigenvalues --- 0.15996 0.16003 0.16007 0.16017 0.16036 Eigenvalues --- 0.16050 0.16168 0.16287 0.16540 0.16710 Eigenvalues --- 0.17638 0.18713 0.20289 0.21926 0.22176 Eigenvalues --- 0.22622 0.22800 0.23342 0.23937 0.24201 Eigenvalues --- 0.24258 0.24479 0.24644 0.24714 0.24961 Eigenvalues --- 0.25007 0.25165 0.25886 0.26386 0.26681 Eigenvalues --- 0.28014 0.28196 0.29387 0.29639 0.30928 Eigenvalues --- 0.32084 0.33220 0.33941 0.34441 0.34463 Eigenvalues --- 0.34515 0.34621 0.34815 0.35153 0.35256 Eigenvalues --- 0.35407 0.35423 0.35450 0.35493 0.35526 Eigenvalues --- 0.35571 0.35657 0.35864 0.35972 0.36203 Eigenvalues --- 0.37177 0.41244 0.41828 0.42322 0.42595 Eigenvalues --- 0.42899 0.44416 0.44887 0.45478 0.46264 Eigenvalues --- 0.46635 0.47164 0.47555 0.47648 0.47772 Eigenvalues --- 0.48292 0.48827 0.49674 0.51170 0.52620 Eigenvalues --- 0.53248 0.55182 0.55939 0.57102 0.61657 Eigenvalues --- 0.64351 0.66285 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.30670533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34191 0.65809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94173 0.00000 -0.00000 0.00000 0.00000 1.94173 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 -0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 -0.00000 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-3.14144 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.412012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701225 2.561139 2 9 0 -3.564276 -1.136570 1.728025 3 9 0 -6.998696 -1.092972 -1.444092 4 8 0 -0.864837 0.296952 -1.249641 5 7 0 -2.136043 2.031914 0.742863 6 7 0 1.551062 -1.019855 0.226878 7 7 0 -1.834022 2.740208 -0.365472 8 7 0 -3.515863 3.729756 0.760047 9 7 0 8.659869 0.910510 -1.678162 10 6 0 -1.554996 -0.206806 -0.135051 11 6 0 -0.884038 -1.559996 0.254996 12 6 0 -1.434375 0.798746 1.032774 13 6 0 -3.029968 -0.450539 -0.476200 14 6 0 -0.801514 -2.504257 -0.945471 15 6 0 0.479775 -1.381611 0.865115 16 6 0 -3.962329 -0.899204 0.459708 17 6 0 -3.507837 -0.231882 -1.769788 18 6 0 2.651016 -0.965468 1.052710 19 6 0 -5.296967 -1.122635 0.166476 20 6 0 -4.838914 -0.442207 -2.115267 21 6 0 -3.140296 2.632354 1.397657 22 6 0 2.402193 -1.304144 2.359766 23 6 0 -5.712393 -0.884575 -1.134754 24 6 0 3.947895 -0.566655 0.487968 25 6 0 -2.691355 3.746109 -0.312037 26 6 0 5.110698 -0.517356 1.271343 27 6 0 4.034037 -0.224408 -0.869258 28 6 0 6.322849 -0.138507 0.720284 29 6 0 5.241327 0.155955 -1.432144 30 6 0 6.395163 0.201101 -0.638449 31 6 0 7.643595 0.592193 -1.211632 32 1 0 -1.525261 -2.012117 1.017881 33 1 0 -0.377245 1.029859 1.187208 34 1 0 -1.850610 0.392105 1.954389 35 1 0 -0.146627 -2.086544 -1.711583 36 1 0 -1.792510 -2.664848 -1.377641 37 1 0 -0.401227 -3.472201 -0.633137 38 1 0 -1.066730 1.250795 -1.305406 39 1 0 -2.801722 0.106038 -2.519868 40 1 0 -5.983992 -1.469836 0.928901 41 1 0 -5.197444 -0.269343 -3.123679 42 1 0 -3.552961 2.246160 2.319375 43 1 0 3.084807 -1.343929 3.196542 44 1 0 -2.712771 4.514247 -1.073008 45 1 0 5.075760 -0.777945 2.323897 46 1 0 3.135986 -0.261184 -1.475368 47 1 0 7.215820 -0.104246 1.335109 48 1 0 5.296908 0.418877 -2.483172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596147 4.267136 6.292371 0.000000 5 N 5.057221 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711822 3.122604 4.813967 7 N 5.913708 4.733489 6.521545 2.773188 1.349557 8 N 7.137413 4.961901 6.344057 4.780265 2.187891 9 N 9.346041 12.853885 15.787950 9.554062 11.120730 10 C 3.849514 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655149 2.960625 6.377706 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906509 14 C 3.917959 4.080564 6.375375 2.818386 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222210 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968311 4.388137 5.656522 19 C 6.530155 2.332563 2.343221 4.864607 4.502760 20 C 7.395755 4.108252 2.353429 4.133879 4.647117 21 C 5.939116 3.807058 6.069666 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124920 5.859970 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635133 11.128239 5.189170 6.620562 25 C 7.055212 5.363245 6.576582 4.013969 2.087977 26 C 4.698414 8.709028 12.423459 6.536473 7.700216 27 C 4.972847 8.081601 11.081788 4.941201 6.764600 28 C 6.072904 9.988338 13.529932 7.465457 8.732931 29 C 6.289798 9.444360 12.303582 6.110517 7.916784 30 C 6.761410 10.323758 13.480324 7.286311 8.834103 31 C 8.185730 11.715228 14.740777 8.513637 10.076416 32 H 2.767326 2.329907 6.071625 3.302971 4.099131 33 H 3.258630 3.891409 7.434632 2.590971 2.072420 34 H 3.393635 2.307540 6.344913 3.353597 2.058699 35 H 4.382892 4.941020 6.928895 2.531852 5.190741 36 H 4.786466 3.888438 5.438711 3.106320 5.164701 37 H 3.829698 4.586408 7.060097 3.847276 5.932811 38 H 5.193023 4.597712 6.379710 0.976569 2.439054 39 H 6.457726 4.491120 4.495499 2.324102 3.846757 40 H 6.933486 2.569960 2.608207 5.837237 5.206110 41 H 8.351487 5.192143 2.596899 4.754387 5.442253 42 H 5.844777 3.434048 6.098080 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169337 6.683871 44 H 7.989645 6.364163 7.067373 4.607780 3.129213 45 H 4.428912 8.667981 12.652647 7.015431 7.899689 46 H 4.904784 7.478070 10.168806 4.045868 6.162235 47 H 6.771398 10.836537 14.517368 8.493462 9.610998 48 H 7.113952 9.933488 12.431704 6.285186 8.261838 6 7 8 9 10 6 N 0.000000 7 N 5.093893 0.000000 8 N 6.965401 2.252685 0.000000 9 N 7.608589 10.732786 12.733478 0.000000 10 C 3.231042 2.969149 4.488065 10.391008 0.000000 11 C 2.494444 4.447382 5.929845 10.046226 1.559949 12 C 3.587424 2.425713 3.605245 10.452532 1.545800 13 C 4.669504 3.409313 4.386259 11.830023 1.533406 14 C 3.018685 5.376512 7.009950 10.085397 2.550058 15 C 1.298410 4.884403 6.488623 8.867695 2.553583 16 C 5.519624 4.296037 4.660130 12.929247 2.574570 17 C 5.495456 3.688778 4.700501 12.221560 2.546877 18 C 1.376538 5.988225 7.756364 6.861724 4.435863 19 C 6.849067 5.215028 5.202918 14.224262 3.864196 20 C 6.830162 4.713695 5.236714 13.573431 3.841977 21 C 6.059554 2.196954 1.323589 12.315409 3.594885 22 C 2.313969 6.459816 7.932379 7.769688 4.804956 23 C 7.391219 5.364011 5.450419 14.494121 4.329288 24 C 2.453237 6.715227 8.616314 5.392293 5.549725 25 C 6.403354 1.322766 1.352570 11.779524 4.116816 26 C 3.743585 7.843470 9.628964 4.830630 6.819521 27 C 2.828324 6.593699 8.677041 4.831220 5.637079 28 C 4.877518 8.717821 10.571911 3.509223 7.924437 29 C 4.213424 7.607675 9.709075 3.509459 6.928495 30 C 5.069994 8.616325 10.612994 2.590976 7.976517 31 C 6.464285 9.754752 11.758628 1.162664 9.295778 32 H 3.327766 4.959193 6.082605 10.933767 2.142261 33 H 2.973538 2.730990 4.162071 9.481246 2.159816 34 H 4.068082 3.300852 3.916560 11.132580 2.193591 35 H 2.788835 5.287425 7.161708 9.302570 2.828847 36 H 4.057087 5.499168 6.959212 11.051050 2.764492 37 H 3.250393 6.381111 7.969323 10.119471 3.498868 38 H 3.789008 1.921084 4.050876 9.739685 1.932029 39 H 5.268679 3.537897 4.939552 11.520577 2.709161 40 H 7.581052 6.051622 5.758119 15.063382 4.726864 41 H 7.571779 5.289396 5.822701 13.982371 4.712032 42 H 6.410651 3.226026 2.152659 12.919655 4.004137 43 H 3.358020 7.318675 8.674539 7.741224 5.824116 44 H 7.106072 2.102384 2.149528 11.945295 4.950611 45 H 4.108468 8.207021 9.827563 5.631446 7.095037 46 H 2.446469 5.911108 8.072904 5.650422 4.879008 47 H 5.844314 9.637559 11.410490 3.492107 8.893767 48 H 4.842075 7.792522 9.957175 3.492742 7.270058 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813329 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450086 5.905616 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609396 6.111049 5.431430 22 C 3.910861 4.571904 6.187060 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526061 24 C 4.938480 5.579423 7.045117 5.325968 3.582492 25 C 5.634063 3.474976 4.213486 6.560473 6.142903 26 C 6.169030 6.680346 8.326393 6.619387 4.728362 27 C 5.218736 5.879464 7.078545 5.346594 4.120673 28 C 7.360458 7.819886 9.434200 7.689477 5.975600 29 C 6.581111 7.145208 8.348412 6.620385 5.505805 30 C 7.542312 8.028189 9.449024 7.694503 6.305355 31 C 8.916470 9.353585 10.749563 8.998817 7.715510 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579421 34 H 2.762770 1.089947 2.829964 4.230686 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743845 36 H 2.170604 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762054 3.869205 2.130366 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464684 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919304 6.387186 5.615919 43 H 4.944806 5.449399 7.188717 5.797078 3.496164 44 H 6.481071 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821643 8.581991 6.943433 4.859582 46 H 4.565267 5.320002 6.249255 4.562463 3.713310 47 H 8.300214 8.702452 10.410424 8.674026 6.872180 48 H 7.043976 7.603706 8.609338 6.935415 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286215 6.826610 4.501886 4.967783 22 C 6.654423 7.289130 1.372956 8.007530 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917262 7.797274 1.469653 9.267144 9.165170 25 C 4.877489 4.314637 7.252752 5.542820 5.040400 26 C 9.117258 9.143803 2.509709 10.483635 10.510450 27 C 8.134087 7.595451 2.481104 9.431182 8.962658 28 C 10.316562 10.141576 3.778455 11.674560 11.520310 29 C 9.455144 8.764263 3.760558 10.735270 10.121053 30 C 10.473503 9.976814 4.270777 11.794325 11.348979 31 C 11.820115 11.195762 5.699070 13.126232 12.557849 32 H 2.736683 3.856286 4.305575 3.967599 4.823021 33 H 4.135622 4.487362 3.629020 5.466150 5.742805 34 H 2.891524 4.123743 4.787553 4.167548 5.117435 35 H 4.547952 3.839388 4.089613 5.566169 4.988423 36 H 3.346860 3.002574 5.342231 4.128431 3.842500 37 H 4.527259 4.630623 4.294413 5.488909 5.574105 38 H 4.015298 2.893611 4.928912 5.068976 4.213253 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781630 7.099882 4.361802 5.342944 43 H 7.572989 8.328507 2.219779 8.915403 9.581950 44 H 5.763338 4.862445 7.957145 6.323672 5.493016 45 H 9.229137 9.525470 2.744169 10.600319 10.868287 46 H 7.384962 6.650408 2.668781 8.634376 8.002579 47 H 11.240521 11.164833 4.653910 12.608436 12.543362 48 H 9.804660 8.857536 4.628133 11.028468 10.178984 21 22 23 24 25 21 C 0.000000 22 C 6.865920 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829664 2.537068 9.800789 0.000000 25 C 2.089270 7.654268 5.589881 7.957360 0.000000 26 C 8.832640 3.023194 11.093397 1.402932 9.030850 27 C 8.048046 3.775625 9.772370 1.402361 7.829840 28 C 9.883704 4.406603 12.200198 2.424394 9.869741 29 C 9.186508 4.956929 11.007049 2.425275 8.779025 30 C 10.048965 5.215253 12.166262 2.801318 9.759018 31 C 11.281088 6.619915 13.437603 4.229629 10.842861 32 H 4.931904 4.210317 4.841205 5.685561 6.023754 33 H 3.201051 3.814150 6.125387 4.663114 3.870510 34 H 2.644231 4.596512 5.107454 6.057415 4.134354 35 H 6.395110 4.866674 5.723218 4.890112 6.515690 36 H 6.130184 5.780593 4.312059 6.390239 6.560778 37 H 6.992297 4.638653 5.929243 5.349200 7.579696 38 H 3.676266 5.656379 5.115771 5.627236 3.138913 39 H 4.673746 7.271875 3.372220 7.420035 4.258733 40 H 5.013413 8.508991 2.162167 9.982612 6.291857 41 H 5.752755 9.428333 2.144646 9.837155 5.505422 42 H 1.081205 6.933264 5.137671 8.217592 3.149054 43 H 7.602547 1.080620 9.816408 2.947109 8.460653 44 H 3.135041 8.473515 6.176474 8.521542 1.081467 45 H 8.943804 2.725094 11.329514 2.165031 9.367138 46 H 7.484554 4.041592 8.876849 2.146438 7.167261 47 H 10.711770 5.065637 13.185137 3.407463 10.755949 48 H 9.547080 5.899341 11.167898 3.408633 8.921695 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137018 8.074144 7.515974 8.388974 33 H 5.702497 5.026097 6.817210 6.260437 7.062958 34 H 7.053615 6.556077 8.283115 7.862566 8.645927 35 H 6.244971 4.653494 7.180734 5.842682 7.012842 36 H 7.699554 6.337416 8.754584 7.578573 8.706208 37 H 6.537543 5.502316 7.626169 6.755764 7.725548 38 H 6.922905 5.327689 7.787134 6.403618 7.564822 39 H 8.795925 7.039979 9.685875 8.116420 9.387836 40 H 11.140765 10.254042 12.380399 11.585574 12.589364 41 H 11.208726 9.502877 12.145383 10.583483 11.865337 42 H 9.153927 8.592650 10.284714 9.786846 10.578098 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592688 8.247168 10.320195 9.076968 10.086948 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383309 3.255799 0.000000 34 H 10.010177 2.600612 1.779354 0.000000 35 H 8.253068 3.058782 4.262411 4.742005 0.000000 36 H 9.983784 2.497200 4.715113 4.522252 1.776199 37 H 9.031784 2.474098 4.856210 4.871228 1.774236 38 H 8.735692 4.031688 2.595636 3.460937 3.485600 39 H 10.538143 4.316434 4.524814 4.583168 3.536987 40 H 13.947938 4.492468 6.144169 4.647935 6.436406 41 H 13.011167 5.802992 6.595907 6.117646 5.550405 42 H 11.856074 4.892686 3.584182 2.543371 6.828182 43 H 6.630469 5.142544 4.653826 5.377276 5.923118 44 H 11.075018 6.955244 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856235 7.034213 6.728362 46 H 4.595253 5.568598 4.593353 6.087377 3.763414 47 H 2.674679 8.952491 7.678718 9.101100 8.210813 48 H 2.674657 8.044197 6.785352 8.413066 6.041900 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816797 0.000000 39 H 3.162436 4.703821 2.407401 0.000000 40 H 4.931198 6.133245 6.047597 4.950175 0.000000 41 H 4.514496 6.282102 4.762325 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344414 4.653166 43 H 6.815878 5.598965 6.650969 8.332525 9.348859 44 H 7.244245 8.325868 3.662455 4.640433 7.107586 45 H 8.027137 6.782363 7.417399 9.289683 11.168834 46 H 5.484271 4.850965 4.469652 6.040050 9.508699 47 H 9.750164 8.557833 8.798244 10.735744 13.276478 48 H 7.809700 7.143659 6.524961 8.104753 11.936004 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473567 7.597244 0.000000 44 H 5.767286 4.166342 9.282197 0.000000 45 H 11.639308 9.143307 2.246273 10.010368 0.000000 46 H 8.494884 8.088811 4.796008 7.561388 4.296996 47 H 13.190799 11.066157 4.697554 11.211887 2.451821 48 H 10.536382 10.233456 6.345079 9.105799 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862737857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 880. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000426 -0.000002917 -0.000001937 2 9 0.000000320 -0.000002220 -0.000000723 3 9 -0.000000125 0.000001166 -0.000000192 4 8 -0.000000160 0.000001371 0.000000582 5 7 -0.000000034 -0.000001098 0.000002761 6 7 0.000000081 -0.000000193 -0.000001230 7 7 -0.000000200 0.000000280 0.000003430 8 7 -0.000000077 -0.000001168 0.000004757 9 7 -0.000000293 0.000002469 -0.000000021 10 6 -0.000000016 0.000000040 0.000000026 11 6 0.000000156 -0.000000369 -0.000001512 12 6 0.000000096 -0.000001302 0.000001184 13 6 -0.000000056 0.000000304 0.000000060 14 6 0.000000030 0.000001006 -0.000002639 15 6 0.000000216 -0.000000943 -0.000001557 16 6 0.000000124 -0.000000801 -0.000000399 17 6 -0.000000231 0.000001765 0.000000314 18 6 0.000000202 -0.000001035 -0.000001407 19 6 0.000000111 -0.000000556 -0.000000452 20 6 -0.000000275 0.000002066 0.000000249 21 6 -0.000000020 -0.000001718 0.000003496 22 6 0.000000417 -0.000002541 -0.000001691 23 6 -0.000000113 0.000000887 -0.000000131 24 6 0.000000085 -0.000000320 -0.000001100 25 6 -0.000000403 0.000000218 0.000004849 26 6 0.000000210 -0.000001137 -0.000001169 27 6 -0.000000111 0.000001235 -0.000000661 28 6 0.000000116 -0.000000432 -0.000000907 29 6 -0.000000228 0.000001967 -0.000000411 30 6 -0.000000125 0.000001126 -0.000000520 31 6 -0.000000178 0.000001875 -0.000000266 32 1 0.000000261 -0.000001279 -0.000001978 33 1 0.000000106 -0.000001405 0.000001332 34 1 0.000000223 -0.000002371 0.000000804 35 1 -0.000000098 0.000001922 -0.000002252 36 1 -0.000000015 0.000001429 -0.000002696 37 1 0.000000140 0.000000671 -0.000003799 38 1 -0.000000267 0.000001381 0.000001693 39 1 -0.000000348 0.000002670 0.000000606 40 1 0.000000215 -0.000001476 -0.000000762 41 1 -0.000000409 0.000003196 0.000000501 42 1 0.000000162 -0.000002916 0.000003163 43 1 0.000000526 -0.000003460 -0.000001840 44 1 -0.000000436 0.000000987 0.000005643 45 1 0.000000357 -0.000002352 -0.000001466 46 1 -0.000000187 0.000001876 -0.000000615 47 1 0.000000190 -0.000001074 -0.000000989 48 1 -0.000000365 0.000003172 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000018 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 DE= 1.46D-11 DEPred=-1.41D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00176 0.00266 0.00336 0.00479 Eigenvalues --- 0.00537 0.00988 0.01228 0.01447 0.01502 Eigenvalues --- 0.01799 0.01917 0.01919 0.01986 0.02072 Eigenvalues --- 0.02116 0.02140 0.02148 0.02174 0.02185 Eigenvalues --- 0.02196 0.02204 0.02207 0.02217 0.02238 Eigenvalues --- 0.02250 0.02269 0.02277 0.02287 0.02478 Eigenvalues --- 0.02519 0.02809 0.02983 0.03828 0.04481 Eigenvalues --- 0.04775 0.04931 0.05387 0.05451 0.05616 Eigenvalues --- 0.05691 0.05857 0.06034 0.06154 0.06939 Eigenvalues --- 0.06984 0.08097 0.08971 0.09345 0.12178 Eigenvalues --- 0.13913 0.14463 0.15274 0.15712 0.15988 Eigenvalues --- 0.15996 0.16003 0.16006 0.16016 0.16020 Eigenvalues --- 0.16052 0.16094 0.16180 0.16495 0.16724 Eigenvalues --- 0.17580 0.18531 0.20105 0.21909 0.22119 Eigenvalues --- 0.22586 0.22794 0.23303 0.23799 0.24028 Eigenvalues --- 0.24230 0.24446 0.24533 0.24682 0.24954 Eigenvalues --- 0.25002 0.25107 0.25863 0.26255 0.26642 Eigenvalues --- 0.27458 0.28169 0.29362 0.29503 0.30835 Eigenvalues --- 0.31999 0.33092 0.33817 0.34437 0.34457 Eigenvalues --- 0.34501 0.34545 0.34794 0.35147 0.35255 Eigenvalues --- 0.35406 0.35424 0.35447 0.35488 0.35522 Eigenvalues --- 0.35567 0.35641 0.35863 0.35953 0.36124 Eigenvalues --- 0.36476 0.40980 0.41755 0.42339 0.42492 Eigenvalues --- 0.42806 0.43506 0.44917 0.45442 0.45963 Eigenvalues --- 0.46562 0.47023 0.47519 0.47626 0.47727 Eigenvalues --- 0.48318 0.48822 0.49502 0.50146 0.52216 Eigenvalues --- 0.53226 0.54485 0.55892 0.57081 0.61489 Eigenvalues --- 0.64098 0.65237 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.31206384D-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: 0.65057 0.34943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.548553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701219 2.561143 2 9 0 -3.564277 -1.136569 1.728025 3 9 0 -6.998693 -1.092976 -1.444095 4 8 0 -0.864835 0.296953 -1.249639 5 7 0 -2.136045 2.031915 0.742863 6 7 0 1.551062 -1.019854 0.226880 7 7 0 -1.834022 2.740209 -0.365472 8 7 0 -3.515868 3.729755 0.760042 9 7 0 8.659868 0.910506 -1.678166 10 6 0 -1.554995 -0.206805 -0.135049 11 6 0 -0.884038 -1.559994 0.254999 12 6 0 -1.434377 0.798748 1.032775 13 6 0 -3.029967 -0.450539 -0.476200 14 6 0 -0.801513 -2.504257 -0.945466 15 6 0 0.479775 -1.381608 0.865118 16 6 0 -3.962329 -0.899205 0.459707 17 6 0 -3.507835 -0.231883 -1.769788 18 6 0 2.651017 -0.965466 1.052712 19 6 0 -5.296967 -1.122636 0.166474 20 6 0 -4.838912 -0.442209 -2.115269 21 6 0 -3.140301 2.632354 1.397653 22 6 0 2.402194 -1.304139 2.359768 23 6 0 -5.712392 -0.884578 -1.134757 24 6 0 3.947896 -0.566655 0.487968 25 6 0 -2.691357 3.746108 -0.312040 26 6 0 5.110702 -0.517369 1.271339 27 6 0 4.034034 -0.224396 -0.869255 28 6 0 6.322852 -0.138521 0.720279 29 6 0 5.241324 0.155967 -1.432142 30 6 0 6.395163 0.201100 -0.638451 31 6 0 7.643595 0.592191 -1.211635 32 1 0 -1.525260 -2.012114 1.017885 33 1 0 -0.377248 1.029862 1.187210 34 1 0 -1.850613 0.392107 1.954390 35 1 0 -0.146626 -2.086545 -1.711579 36 1 0 -1.792509 -2.664849 -1.377637 37 1 0 -0.401226 -3.472201 -0.633131 38 1 0 -1.066729 1.250796 -1.305404 39 1 0 -2.801719 0.106038 -2.519868 40 1 0 -5.983992 -1.469838 0.928898 41 1 0 -5.197441 -0.269346 -3.123681 42 1 0 -3.552968 2.246159 2.319371 43 1 0 3.084807 -1.343922 3.196545 44 1 0 -2.712772 4.514246 -1.073011 45 1 0 5.075767 -0.777969 2.323890 46 1 0 3.135980 -0.261162 -1.475361 47 1 0 7.215826 -0.104271 1.335101 48 1 0 5.296902 0.418898 -2.483168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596146 4.267136 6.292371 0.000000 5 N 5.057221 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711821 3.122603 4.813969 7 N 5.913706 4.733489 6.521546 2.773189 1.349557 8 N 7.137414 4.961900 6.344055 4.780264 2.187891 9 N 9.346041 12.853886 15.787947 9.554060 11.120732 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655148 2.960625 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080562 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613355 3.610214 2.745118 3.649658 18 C 2.535363 6.254215 9.968311 4.388136 5.656524 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647117 21 C 5.939117 3.807057 6.069663 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124919 5.859971 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635134 11.128239 5.189169 6.620565 25 C 7.055211 5.363245 6.576582 4.013969 2.087977 26 C 4.698414 8.709032 12.423461 6.536474 7.700227 27 C 4.972847 8.081599 11.081784 4.941195 6.764595 28 C 6.072905 9.988342 13.529933 7.465458 8.732941 29 C 6.289797 9.444358 12.303577 6.110512 7.916780 30 C 6.761410 10.323759 13.480322 7.286309 8.834106 31 C 8.185730 11.715229 14.740774 8.513635 10.076419 32 H 2.767327 2.329906 6.071625 3.302971 4.099130 33 H 3.258628 3.891408 7.434632 2.590971 2.072420 34 H 3.393636 2.307539 6.344912 3.353597 2.058699 35 H 4.382892 4.941018 6.928893 2.531853 5.190741 36 H 4.786466 3.888436 5.438709 3.106322 5.164700 37 H 3.829699 4.586406 7.060096 3.847276 5.932811 38 H 5.193021 4.597712 6.379711 0.976569 2.439054 39 H 6.457726 4.491120 4.495499 2.324103 3.846757 40 H 6.933487 2.569960 2.608207 5.837238 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844778 3.434046 6.098075 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169335 6.683871 44 H 7.989644 6.364164 7.067374 4.607779 3.129213 45 H 4.428912 8.667988 12.652650 7.015435 7.899705 46 H 4.904783 7.478066 10.168801 4.045858 6.162222 47 H 6.771399 10.836542 14.517370 8.493465 9.611012 48 H 7.113952 9.933484 12.431698 6.285178 8.261828 6 7 8 9 10 6 N 0.000000 7 N 5.093894 0.000000 8 N 6.965403 2.252685 0.000000 9 N 7.608589 10.732787 12.733483 0.000000 10 C 3.231042 2.969149 4.488064 10.391007 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587426 2.425713 3.605245 10.452534 1.545800 13 C 4.669504 3.409314 4.386258 11.830022 1.533406 14 C 3.018684 5.376513 7.009949 10.085395 2.550058 15 C 1.298410 4.884403 6.488624 8.867695 2.553583 16 C 5.519624 4.296038 4.660128 12.929247 2.574570 17 C 5.495455 3.688778 4.700498 12.221557 2.546878 18 C 1.376538 5.988226 7.756367 6.861724 4.435863 19 C 6.849066 5.215029 5.202917 14.224261 3.864196 20 C 6.830161 4.713697 5.236711 13.573428 3.841978 21 C 6.059556 2.196954 1.323589 12.315414 3.594884 22 C 2.313969 6.459816 7.932382 7.769689 4.804956 23 C 7.391219 5.364012 5.450417 14.494119 4.329288 24 C 2.453236 6.715228 8.616318 5.392293 5.549726 25 C 6.403355 1.322766 1.352570 11.779527 4.116815 26 C 3.743585 7.843479 9.628978 4.830631 6.819524 27 C 2.828324 6.593691 8.677035 4.831220 5.637075 28 C 4.877517 8.717830 10.571924 3.509223 7.924439 29 C 4.213424 7.607668 9.709070 3.509459 6.928492 30 C 5.069994 8.616326 10.612998 2.590976 7.976516 31 C 6.464284 9.754753 11.758632 1.162664 9.295778 32 H 3.327766 4.959192 6.082603 10.933767 2.142261 33 H 2.973541 2.730990 4.162071 9.481249 2.159816 34 H 4.068085 3.300852 3.916560 11.132583 2.193591 35 H 2.788834 5.287426 7.161708 9.302568 2.828847 36 H 4.057086 5.499169 6.959210 11.051048 2.764492 37 H 3.250392 6.381112 7.969322 10.119469 3.498868 38 H 3.789007 1.921084 4.050875 9.739683 1.932029 39 H 5.268678 3.537897 4.939549 11.520574 2.709161 40 H 7.581052 6.051623 5.758118 15.063382 4.726864 41 H 7.571778 5.289398 5.822698 13.982367 4.712032 42 H 6.410654 3.226026 2.152659 12.919661 4.004136 43 H 3.358020 7.318673 8.674541 7.741225 5.824115 44 H 7.106072 2.102384 2.149528 11.945296 4.950611 45 H 4.108468 8.207036 9.827584 5.631446 7.095042 46 H 2.446468 5.911092 8.072889 5.650422 4.879000 47 H 5.844313 9.637571 11.410509 3.492107 8.893771 48 H 4.842075 7.792509 9.957163 3.492742 7.270053 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450089 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571905 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579426 7.045117 5.325966 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680354 8.326396 6.619384 4.728362 27 C 5.218735 5.879460 7.078541 5.346596 4.120673 28 C 7.360458 7.819893 9.434201 7.689473 5.975600 29 C 6.581110 7.145205 8.348409 6.620386 5.505804 30 C 7.542312 8.028192 9.449023 7.694501 6.305355 31 C 8.916470 9.353588 10.749562 8.998815 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762769 1.089946 2.829964 4.230685 3.124626 35 H 2.165285 4.185056 3.537843 1.091004 2.743845 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762054 3.869205 2.130365 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607259 6.464684 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615921 43 H 4.944806 5.449400 7.188717 5.797078 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979240 45 H 6.356976 6.821656 8.581996 6.943427 4.859582 46 H 4.565266 5.319992 6.249248 4.562468 3.713310 47 H 8.300214 8.702463 10.410427 8.674021 6.872180 48 H 7.043975 7.603700 8.609332 6.935418 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286213 6.826614 4.501884 4.967780 22 C 6.654424 7.289130 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917263 7.797273 1.469653 9.267144 9.165169 25 C 4.877489 4.314636 7.252754 5.542820 5.040400 26 C 9.117261 9.143804 2.509709 10.483637 10.510451 27 C 8.134084 7.595446 2.481104 9.431179 8.962653 28 C 10.316564 10.141577 3.778455 11.674561 11.520310 29 C 9.455142 8.764258 3.760558 10.735267 10.121048 30 C 10.473503 9.976812 4.270777 11.794324 11.348976 31 C 11.820115 11.195759 5.699070 13.126231 12.557846 32 H 2.736683 3.856287 4.305575 3.967599 4.823022 33 H 4.135622 4.487362 3.629023 5.466149 5.742805 34 H 2.891524 4.123743 4.787557 4.167547 5.117435 35 H 4.547950 3.839387 4.089612 5.566167 4.988422 36 H 3.346857 3.002574 5.342230 4.128429 3.842499 37 H 4.527258 4.630623 4.294412 5.488907 5.574104 38 H 4.015299 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781626 7.099887 4.361798 5.342940 43 H 7.572991 8.328507 2.219779 8.915404 9.581950 44 H 5.763338 4.862445 7.957146 6.323673 5.493016 45 H 9.229142 9.525474 2.744169 10.600323 10.868290 46 H 7.384957 6.650401 2.668780 8.634371 8.002572 47 H 11.240525 11.164835 4.653911 12.608440 12.543363 48 H 9.804656 8.857530 4.628133 11.028463 10.178977 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829669 2.537068 9.800789 0.000000 25 C 2.089270 7.654268 5.589881 7.957362 0.000000 26 C 8.832653 3.023194 11.093399 1.402932 9.030861 27 C 8.048042 3.775624 9.772366 1.402361 7.829832 28 C 9.883717 4.406603 12.200199 2.424394 9.869752 29 C 9.186504 4.956929 11.007045 2.425275 8.779018 30 C 10.048969 5.215253 12.166260 2.801318 9.759020 31 C 11.281093 6.619915 13.437601 4.229629 10.842864 32 H 4.931902 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814151 6.125387 4.663118 3.870510 34 H 2.644231 4.596515 5.107454 6.057418 4.134354 35 H 6.395109 4.866673 5.723216 4.890111 6.515690 36 H 6.130182 5.780593 4.312057 6.390238 6.560777 37 H 6.992296 4.638652 5.929241 5.349198 7.579696 38 H 3.676265 5.656378 5.115772 5.627235 3.138913 39 H 4.673744 7.271875 3.372220 7.420034 4.258732 40 H 5.013411 8.508993 2.162167 9.982613 6.291857 41 H 5.752752 9.428333 2.144646 9.837154 5.505421 42 H 1.081205 6.933268 5.137667 8.217598 3.149054 43 H 7.602549 1.080620 9.816409 2.947109 8.460653 44 H 3.135041 8.473515 6.176474 8.521543 1.081467 45 H 8.943825 2.725094 11.329518 2.165031 9.367157 46 H 7.484541 4.041592 8.876843 2.146438 7.167244 47 H 10.711788 5.065638 13.185139 3.407463 10.755964 48 H 9.547070 5.899341 11.167892 3.408633 8.921682 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702508 5.026093 6.817220 6.260434 7.062962 34 H 7.053624 6.556074 8.283123 7.862564 8.645931 35 H 6.244967 4.653496 7.180730 5.842683 7.012840 36 H 7.699550 6.337418 8.754580 7.578573 8.706206 37 H 6.537537 5.502319 7.626163 6.755767 7.725546 38 H 6.922909 5.327682 7.787137 6.403611 7.564821 39 H 8.795926 7.039974 9.685875 8.116414 9.387833 40 H 11.140768 10.254039 12.380402 11.585571 12.589364 41 H 11.208726 9.502873 12.145382 10.583478 11.865334 42 H 9.153942 8.592647 10.284728 9.786844 10.578104 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592699 8.247159 10.320205 9.076960 10.086949 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383312 3.255798 0.000000 34 H 10.010181 2.600610 1.779354 0.000000 35 H 8.253067 3.058782 4.262412 4.742005 0.000000 36 H 9.983783 2.497201 4.715113 4.522251 1.776199 37 H 9.031782 2.474098 4.856211 4.871228 1.774236 38 H 8.735690 4.031688 2.595636 3.460936 3.485601 39 H 10.538140 4.316436 4.524814 4.583168 3.536987 40 H 13.947938 4.492468 6.144168 4.647935 6.436404 41 H 13.011163 5.802993 6.595907 6.117646 5.550404 42 H 11.856080 4.892684 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653826 5.377278 5.923118 44 H 11.075020 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856250 7.034227 6.728356 46 H 4.595253 5.568598 4.593343 6.087369 3.763420 47 H 2.674679 8.952491 7.678730 9.101111 8.210808 48 H 2.674657 8.044196 6.785346 8.413062 6.041903 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703822 2.407402 0.000000 40 H 4.931195 6.133243 6.047598 4.950175 0.000000 41 H 4.514495 6.282102 4.762326 2.498997 4.299214 42 H 6.394144 7.165918 4.506787 5.344411 4.653163 43 H 6.815878 5.598965 6.650967 8.332524 9.348861 44 H 7.244245 8.325868 3.662454 4.640432 7.107587 45 H 8.027131 6.782353 7.417407 9.289686 11.168839 46 H 5.484275 4.850974 4.469638 6.040042 9.508694 47 H 9.750159 8.557825 8.798249 10.735746 13.276482 48 H 7.809702 7.143665 6.524950 8.104745 11.936000 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473567 7.597248 0.000000 44 H 5.767286 4.166342 9.282196 0.000000 45 H 11.639310 9.143328 2.246274 10.010386 0.000000 46 H 8.494877 8.088800 4.796008 7.561369 4.296996 47 H 13.190800 11.066176 4.697555 11.211903 2.451821 48 H 10.536374 10.233448 6.345079 9.105784 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863186754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2077 124. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000002912 -0.000001939 2 9 0.000000287 -0.000002227 -0.000000731 3 9 -0.000000158 0.000001160 -0.000000204 4 8 -0.000000194 0.000001312 0.000000558 5 7 -0.000000093 -0.000001253 0.000003061 6 7 -0.000000001 -0.000000209 -0.000001126 7 7 -0.000000080 0.000000289 0.000003252 8 7 0.000000167 -0.000001314 0.000004679 9 7 -0.000000366 0.000002447 0.000000016 10 6 -0.000000008 -0.000000047 0.000000057 11 6 0.000000162 -0.000000350 -0.000001471 12 6 0.000000134 -0.000001383 0.000001174 13 6 -0.000000063 0.000000334 0.000000049 14 6 0.000000036 0.000001026 -0.000002622 15 6 0.000000287 -0.000000952 -0.000001656 16 6 0.000000142 -0.000000792 -0.000000402 17 6 -0.000000186 0.000001759 0.000000357 18 6 0.000000217 -0.000001003 -0.000001514 19 6 0.000000118 -0.000000557 -0.000000447 20 6 -0.000000282 0.000002077 0.000000219 21 6 -0.000000111 -0.000001537 0.000003403 22 6 0.000000454 -0.000002557 -0.000001693 23 6 -0.000000089 0.000000890 -0.000000082 24 6 0.000000076 -0.000000313 -0.000001107 25 6 -0.000000733 0.000000457 0.000004984 26 6 0.000000117 -0.000001133 -0.000001195 27 6 -0.000000121 0.000001200 -0.000000606 28 6 0.000000108 -0.000000445 -0.000000748 29 6 -0.000000381 0.000001927 -0.000000499 30 6 -0.000000245 0.000001089 -0.000000470 31 6 0.000000152 0.000001978 -0.000000421 32 1 0.000000279 -0.000001281 -0.000002006 33 1 0.000000101 -0.000001370 0.000001334 34 1 0.000000229 -0.000002351 0.000000802 35 1 -0.000000100 0.000001915 -0.000002255 36 1 -0.000000014 0.000001426 -0.000002696 37 1 0.000000141 0.000000674 -0.000003809 38 1 -0.000000279 0.000001411 0.000001674 39 1 -0.000000338 0.000002675 0.000000585 40 1 0.000000218 -0.000001475 -0.000000763 41 1 -0.000000410 0.000003200 0.000000493 42 1 0.000000207 -0.000002921 0.000003124 43 1 0.000000550 -0.000003468 -0.000001798 44 1 -0.000000402 0.000000947 0.000005641 45 1 0.000000367 -0.000002318 -0.000001447 46 1 -0.000000153 0.000001857 -0.000000613 47 1 0.000000216 -0.000001038 -0.000000983 48 1 -0.000000333 0.000003157 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 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 0.000000325 RMS 0.000000055 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= -3.09D-11 DEPred=-2.55D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00023 0.00171 0.00276 0.00351 0.00486 Eigenvalues --- 0.00536 0.00995 0.01235 0.01464 0.01497 Eigenvalues --- 0.01801 0.01915 0.01929 0.01979 0.02072 Eigenvalues --- 0.02119 0.02140 0.02151 0.02175 0.02186 Eigenvalues --- 0.02196 0.02206 0.02208 0.02218 0.02239 Eigenvalues --- 0.02253 0.02269 0.02277 0.02288 0.02478 Eigenvalues --- 0.02519 0.02842 0.02975 0.03837 0.04720 Eigenvalues --- 0.04826 0.04936 0.05383 0.05459 0.05619 Eigenvalues --- 0.05704 0.05881 0.06028 0.06245 0.06988 Eigenvalues --- 0.07012 0.08101 0.09073 0.09348 0.12260 Eigenvalues --- 0.13891 0.15049 0.15448 0.15838 0.15989 Eigenvalues --- 0.15997 0.16006 0.16008 0.16017 0.16037 Eigenvalues --- 0.16074 0.16160 0.16182 0.16504 0.16722 Eigenvalues --- 0.17599 0.18702 0.20264 0.21906 0.22132 Eigenvalues --- 0.22602 0.22793 0.23330 0.23917 0.24175 Eigenvalues --- 0.24230 0.24435 0.24516 0.24725 0.24961 Eigenvalues --- 0.25009 0.25192 0.25891 0.26532 0.26679 Eigenvalues --- 0.28094 0.28182 0.29366 0.29687 0.30876 Eigenvalues --- 0.32166 0.33115 0.33945 0.34441 0.34466 Eigenvalues --- 0.34514 0.34602 0.34812 0.35187 0.35251 Eigenvalues --- 0.35408 0.35424 0.35452 0.35487 0.35525 Eigenvalues --- 0.35571 0.35658 0.35866 0.35991 0.36255 Eigenvalues --- 0.36978 0.41358 0.41920 0.42367 0.42676 Eigenvalues --- 0.42912 0.44215 0.44901 0.45445 0.46115 Eigenvalues --- 0.46570 0.47106 0.47543 0.47662 0.47752 Eigenvalues --- 0.48407 0.48828 0.49564 0.51160 0.52615 Eigenvalues --- 0.53243 0.54986 0.56055 0.57090 0.61461 Eigenvalues --- 0.64072 0.66306 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.24413550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38303 0.61697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 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0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 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0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07367 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-3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13852 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D87 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D88 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11936 -0.00000 -0.00001 -0.00000 -0.00001 -3.11938 D90 0.02247 -0.00000 -0.00001 -0.00000 -0.00001 0.02246 D91 0.02104 -0.00000 -0.00001 -0.00000 -0.00001 0.02103 D92 -3.12032 -0.00000 -0.00001 -0.00000 -0.00001 -3.12033 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D102 0.00193 -0.00000 -0.00000 0.00000 -0.00000 0.00193 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.533110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701236 2.561137 2 9 0 -3.564274 -1.136564 1.728028 3 9 0 -6.998699 -1.092967 -1.444084 4 8 0 -0.864836 0.296946 -1.249645 5 7 0 -2.136037 2.031914 0.742858 6 7 0 1.551060 -1.019857 0.226878 7 7 0 -1.834017 2.740205 -0.365480 8 7 0 -3.515853 3.729759 0.760042 9 7 0 8.659864 0.910527 -1.678155 10 6 0 -1.554995 -0.206809 -0.135053 11 6 0 -0.884039 -1.559999 0.254995 12 6 0 -1.434370 0.798745 1.032769 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801516 -2.504262 -0.945470 15 6 0 0.479774 -1.381616 0.865114 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507839 -0.231885 -1.769787 18 6 0 2.651015 -0.965472 1.052710 19 6 0 -5.296968 -1.122629 0.166481 20 6 0 -4.838917 -0.442208 -2.115264 21 6 0 -3.140287 2.632357 1.397652 22 6 0 2.402192 -1.304154 2.359764 23 6 0 -5.712396 -0.884572 -1.134748 24 6 0 3.947893 -0.566656 0.487969 25 6 0 -2.691348 3.746107 -0.312044 26 6 0 5.110697 -0.517360 1.271344 27 6 0 4.034033 -0.224401 -0.869255 28 6 0 6.322847 -0.138507 0.720286 29 6 0 5.241323 0.155967 -1.432139 30 6 0 6.395159 0.201110 -0.638445 31 6 0 7.643591 0.592206 -1.211626 32 1 0 -1.525263 -2.012118 1.017881 33 1 0 -0.377240 1.029856 1.187201 34 1 0 -1.850604 0.392106 1.954386 35 1 0 -0.146628 -2.086552 -1.711583 36 1 0 -1.792513 -2.664852 -1.377641 37 1 0 -0.401232 -3.472207 -0.633135 38 1 0 -1.066729 1.250789 -1.305412 39 1 0 -2.801724 0.106032 -2.519870 40 1 0 -5.983992 -1.469827 0.928908 41 1 0 -5.197448 -0.269346 -3.123676 42 1 0 -3.552951 2.246165 2.319373 43 1 0 3.084806 -1.343941 3.196540 44 1 0 -2.712764 4.514244 -1.073016 45 1 0 5.075760 -0.777956 2.323896 46 1 0 3.135982 -0.261173 -1.475364 47 1 0 7.215818 -0.104249 1.335110 48 1 0 5.296903 0.418896 -2.483166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430749 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057226 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332327 8.711821 3.122603 4.813961 7 N 5.913714 4.733488 6.521544 2.773189 1.349557 8 N 7.137418 4.961899 6.344057 4.780265 2.187891 9 N 9.346041 12.853879 15.787950 9.554058 11.120714 10 C 3.849516 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655153 2.960624 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080566 6.375378 2.818386 5.020786 15 C 1.747005 4.142341 7.832194 3.016248 4.302278 16 C 5.222210 1.350340 3.589083 3.734585 3.465104 17 C 6.249054 3.613355 3.610214 2.745118 3.649659 18 C 2.535363 6.254210 9.968310 4.388138 5.656518 19 C 6.530154 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647117 21 C 5.939121 3.807057 6.069666 4.200001 1.340823 22 C 1.710497 6.002158 10.143501 5.124923 5.859971 23 C 7.489829 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635129 11.128239 5.189169 6.620554 25 C 7.055218 5.363243 6.576582 4.013970 2.087977 26 C 4.698414 8.709024 12.423459 6.536473 7.700211 27 C 4.972847 8.081596 11.081788 4.941197 6.764586 28 C 6.072904 9.988334 13.529932 7.465456 8.732923 29 C 6.289797 9.444354 12.303581 6.110512 7.916768 30 C 6.761410 10.323753 13.480324 7.286308 8.834090 31 C 8.185730 11.715223 14.740777 8.513634 10.076402 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258636 3.891408 7.434632 2.590971 2.072421 34 H 3.393638 2.307539 6.344913 3.353597 2.058699 35 H 4.382890 4.941022 6.928899 2.531851 5.190740 36 H 4.786464 3.888442 5.438714 3.106318 5.164701 37 H 3.829694 4.586410 7.060099 3.847275 5.932811 38 H 5.193028 4.597711 6.379709 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846759 40 H 6.933484 2.569960 2.608207 5.837237 5.206108 41 H 8.351487 5.192143 2.596899 4.754388 5.442253 42 H 5.844780 3.434047 6.098081 4.874762 2.130481 43 H 2.445334 6.812474 11.102948 6.169340 6.683873 44 H 7.989651 6.364162 7.067372 4.607780 3.129213 45 H 4.428911 8.667978 12.652646 7.015432 7.899687 46 H 4.904784 7.478065 10.168806 4.045861 6.162219 47 H 6.771398 10.836533 14.517368 8.493462 9.610991 48 H 7.113952 9.933482 12.431703 6.285179 8.261819 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965395 2.252685 0.000000 9 N 7.608589 10.732771 12.733458 0.000000 10 C 3.231040 2.969149 4.488065 10.391003 0.000000 11 C 2.494444 4.447382 5.929845 10.046226 1.559949 12 C 3.587418 2.425714 3.605246 10.452520 1.545800 13 C 4.669503 3.409313 4.386260 11.830020 1.533406 14 C 3.018687 5.376512 7.009951 10.085402 2.550058 15 C 1.298410 4.884403 6.488623 8.867695 2.553583 16 C 5.519622 4.296036 4.660129 12.929244 2.574570 17 C 5.495456 3.688778 4.700502 12.221559 2.546877 18 C 1.376538 5.988223 7.756359 6.861725 4.435862 19 C 6.849065 5.215027 5.202918 14.224260 3.864196 20 C 6.830162 4.713695 5.236715 13.573431 3.841978 21 C 6.059548 2.196954 1.323589 12.315391 3.594886 22 C 2.313969 6.459819 7.932380 7.769688 4.804957 23 C 7.391219 5.364010 5.450420 14.494120 4.329288 24 C 2.453237 6.715220 8.616305 5.392294 5.549723 25 C 6.403349 1.322766 1.352570 11.779507 4.116816 26 C 3.743585 7.843467 9.628957 4.830631 6.819519 27 C 2.828324 6.593686 8.677026 4.831220 5.637074 28 C 4.877518 8.717815 10.571900 3.509223 7.924434 29 C 4.213424 7.607659 9.709056 3.509460 6.928490 30 C 5.069994 8.616313 10.612978 2.590976 7.976513 31 C 6.464285 9.754738 11.758610 1.162664 9.295774 32 H 3.327766 4.959193 6.082605 10.933768 2.142261 33 H 2.973531 2.730991 4.162071 9.481232 2.159816 34 H 4.068076 3.300852 3.916560 11.132568 2.193591 35 H 2.788837 5.287424 7.161709 9.302575 2.828847 36 H 4.057089 5.499167 6.959212 11.051055 2.764492 37 H 3.250397 6.381111 7.969324 10.119480 3.498868 38 H 3.789006 1.921084 4.050876 9.739678 1.932029 39 H 5.268679 3.537898 4.939554 11.520577 2.709161 40 H 7.581051 6.051620 5.758118 15.063379 4.726864 41 H 7.571779 5.289397 5.822703 13.982372 4.712032 42 H 6.410645 3.226026 2.152659 12.919636 4.004138 43 H 3.358020 7.318679 8.674541 7.741224 5.824117 44 H 7.106068 2.102384 2.149528 11.945276 4.950611 45 H 4.108468 8.207022 9.827561 5.631446 7.095037 46 H 2.446469 5.911092 8.072886 5.650423 4.879001 47 H 5.844314 9.637554 11.410482 3.492107 8.893765 48 H 4.842075 7.792502 9.957153 3.492742 7.270051 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570428 3.635354 1.396259 3.628688 4.915856 18 C 3.672386 4.450082 5.905615 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832642 5.824595 20 C 4.744327 4.800106 2.441085 4.681996 6.168761 21 C 4.896138 2.530894 3.609397 6.111050 5.431428 22 C 3.910861 4.571904 6.187060 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174549 6.526060 24 C 4.938480 5.579416 7.045116 5.325970 3.582492 25 C 5.634063 3.474977 4.213486 6.560473 6.142903 26 C 6.169029 6.680341 8.326392 6.619389 4.728362 27 C 5.218736 5.879452 7.078542 5.346599 4.120673 28 C 7.360458 7.819878 9.434198 7.689479 5.975600 29 C 6.581111 7.145195 8.348409 6.620391 5.505805 30 C 7.542312 8.028179 9.449021 7.694507 6.305355 31 C 8.916470 9.353574 10.749560 8.998822 7.715511 32 H 1.094338 2.812372 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089946 2.829964 4.230686 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762054 3.869206 2.130365 3.645984 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629094 5.707680 3.426358 5.391071 7.026979 42 H 5.086417 2.870324 3.919305 6.387187 5.615918 43 H 4.944806 5.449400 7.188717 5.797077 3.496164 44 H 6.481071 4.457977 5.010578 7.275202 6.979241 45 H 6.356976 6.821641 8.581991 6.943433 4.859582 46 H 4.565267 5.319989 6.249251 4.562470 3.713310 47 H 8.300214 8.702446 10.410423 8.674028 6.872180 48 H 7.043976 7.603692 8.609334 6.935422 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814406 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286217 6.826605 4.501886 4.967784 22 C 6.654421 7.289131 1.372956 8.007529 8.555845 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797274 1.469653 9.267142 9.165170 25 C 4.877488 4.314638 7.252749 5.542819 5.040401 26 C 9.117256 9.143803 2.509709 10.483633 10.510451 27 C 8.134084 7.595450 2.481104 9.431180 8.962657 28 C 10.316559 10.141576 3.778455 11.674557 11.520310 29 C 9.455141 8.764261 3.760558 10.735268 10.121053 30 C 10.473500 9.976813 4.270777 11.794322 11.348979 31 C 11.820112 11.195761 5.699070 13.126230 12.557849 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629015 5.466149 5.742805 34 H 2.891524 4.123743 4.787548 4.167547 5.117435 35 H 4.547955 3.839390 4.089614 5.566172 4.988426 36 H 3.346863 3.002574 5.342232 4.128435 3.842501 37 H 4.527261 4.630623 4.294415 5.488911 5.574105 38 H 4.015298 2.893611 4.928912 5.068975 4.213253 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781632 7.099876 4.361802 5.342945 43 H 7.572988 8.328508 2.219780 8.915401 9.581951 44 H 5.763337 4.862446 7.957143 6.323670 5.493016 45 H 9.229135 9.525471 2.744169 10.600317 10.868288 46 H 7.384959 6.650406 2.668781 8.634374 8.002578 47 H 11.240518 11.164833 4.653910 12.608434 12.543362 48 H 9.804656 8.857534 4.628133 11.028465 10.178983 21 22 23 24 25 21 C 0.000000 22 C 6.865920 0.000000 23 C 5.039602 8.845010 0.000000 24 C 7.829655 2.537068 9.800789 0.000000 25 C 2.089270 7.654270 5.589880 7.957353 0.000000 26 C 8.832633 3.023194 11.093397 1.402932 9.030846 27 C 8.048031 3.775624 9.772369 1.402361 7.829825 28 C 9.883694 4.406603 12.200198 2.424394 9.869733 29 C 9.186491 4.956929 11.007048 2.425275 8.779008 30 C 10.048950 5.215253 12.166261 2.801318 9.759004 31 C 11.281071 6.619915 13.437602 4.229630 10.842845 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814151 6.125387 4.663105 3.870511 34 H 2.644231 4.596510 5.107454 6.057407 4.134354 35 H 6.395111 4.866673 5.723221 4.890114 6.515690 36 H 6.130186 5.780593 4.312062 6.390242 6.560777 37 H 6.992298 4.638652 5.929244 5.349204 7.579696 38 H 3.676266 5.656382 5.115771 5.627233 3.138914 39 H 4.673748 7.271877 3.372220 7.420036 4.258735 40 H 5.013412 8.508989 2.162167 9.982610 6.291855 41 H 5.752756 9.428334 2.144646 9.837156 5.505423 42 H 1.081205 6.933262 5.137672 8.217582 3.149054 43 H 7.602548 1.080620 9.816407 2.947109 8.460657 44 H 3.135040 8.473518 6.176473 8.521535 1.081467 45 H 8.943801 2.725093 11.329514 2.165031 9.367139 46 H 7.484537 4.041592 8.876848 2.146438 7.167244 47 H 10.711762 5.065637 13.185136 3.407463 10.755942 48 H 9.547059 5.899341 11.167897 3.408633 8.921674 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137018 8.074144 7.515975 8.388974 33 H 5.702491 5.026082 6.817202 6.260421 7.062945 34 H 7.053608 6.556065 8.283106 7.862553 8.645916 35 H 6.244972 4.653499 7.180736 5.842688 7.012846 36 H 7.699555 6.337420 8.754586 7.578577 8.706211 37 H 6.537546 5.502324 7.626174 6.755774 7.725556 38 H 6.922905 5.327682 7.787132 6.403609 7.564816 39 H 8.795926 7.039978 9.685876 8.116419 9.387835 40 H 11.140762 10.254039 12.380397 11.585571 12.589361 41 H 11.208727 9.502878 12.145384 10.583484 11.865338 42 H 9.153919 8.592635 10.284703 9.786829 10.578083 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592685 8.247154 10.320188 9.076951 10.086934 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383295 3.255800 0.000000 34 H 10.010166 2.600612 1.779354 0.000000 35 H 8.253073 3.058782 4.262409 4.742005 0.000000 36 H 9.983789 2.497201 4.715112 4.522253 1.776199 37 H 9.031792 2.474098 4.856210 4.871228 1.774236 38 H 8.735685 4.031688 2.595636 3.460936 3.485600 39 H 10.538143 4.316433 4.524815 4.583168 3.536988 40 H 13.947935 4.492467 6.144168 4.647935 6.436409 41 H 13.011168 5.802990 6.595908 6.117646 5.550408 42 H 11.856057 4.892686 3.584182 2.543371 6.828183 43 H 6.630469 5.142544 4.653829 5.377275 5.923117 44 H 11.075002 6.955244 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856233 7.034209 6.728361 46 H 4.595253 5.568598 4.593336 6.087364 3.763421 47 H 2.674679 8.952491 7.678711 9.101093 8.210815 48 H 2.674657 8.044197 6.785335 8.413052 6.041907 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162434 4.703820 2.407402 0.000000 40 H 4.931203 6.133247 6.047596 4.950175 0.000000 41 H 4.514496 6.282102 4.762325 2.498997 4.299214 42 H 6.394150 7.165921 4.506788 5.344416 4.653166 43 H 6.815877 5.598963 6.650973 8.332527 9.348856 44 H 7.244245 8.325868 3.662455 4.640434 7.107584 45 H 8.027136 6.782363 7.417402 9.289685 11.168831 46 H 5.484276 4.850976 4.469641 6.040048 9.508696 47 H 9.750166 8.557837 8.798242 10.735746 13.276475 48 H 7.809706 7.143671 6.524949 8.104751 11.936001 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473568 7.597243 0.000000 44 H 5.767287 4.166341 9.282201 0.000000 45 H 11.639309 9.143302 2.246273 10.010369 0.000000 46 H 8.494884 8.088795 4.796008 7.561370 4.296996 47 H 13.190800 11.066147 4.697554 11.211882 2.451821 48 H 10.536382 10.233436 6.345079 9.105776 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864888864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2328 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2553 2080. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000509 -0.000002885 -0.000001916 2 9 0.000000312 -0.000002233 -0.000000684 3 9 -0.000000100 0.000001164 -0.000000186 4 8 -0.000000203 0.000001360 0.000000573 5 7 -0.000000030 -0.000000852 0.000002527 6 7 0.000000159 -0.000000177 -0.000001342 7 7 -0.000000289 0.000000265 0.000003558 8 7 -0.000000301 -0.000001046 0.000004916 9 7 -0.000000253 0.000002475 -0.000000043 10 6 -0.000000013 0.000000087 0.000000084 11 6 0.000000129 -0.000000398 -0.000001599 12 6 0.000000059 -0.000001241 0.000001244 13 6 -0.000000005 0.000000312 -0.000000009 14 6 0.000000029 0.000001000 -0.000002641 15 6 0.000000152 -0.000000976 -0.000001482 16 6 0.000000104 -0.000000817 -0.000000379 17 6 -0.000000259 0.000001770 0.000000278 18 6 0.000000189 -0.000001051 -0.000001262 19 6 0.000000067 -0.000000567 -0.000000474 20 6 -0.000000237 0.000002072 0.000000278 21 6 0.000000044 -0.000001965 0.000003641 22 6 0.000000371 -0.000002559 -0.000001703 23 6 -0.000000109 0.000000894 -0.000000141 24 6 0.000000110 -0.000000313 -0.000001062 25 6 -0.000000058 -0.000000020 0.000004648 26 6 0.000000267 -0.000001123 -0.000001163 27 6 -0.000000098 0.000001247 -0.000000712 28 6 0.000000102 -0.000000408 -0.000000990 29 6 -0.000000101 0.000001980 -0.000000396 30 6 -0.000000051 0.000001143 -0.000000547 31 6 -0.000000400 0.000001810 -0.000000165 32 1 0.000000257 -0.000001283 -0.000001969 33 1 0.000000079 -0.000001416 0.000001330 34 1 0.000000236 -0.000002383 0.000000813 35 1 -0.000000094 0.000001926 -0.000002255 36 1 -0.000000015 0.000001434 -0.000002688 37 1 0.000000142 0.000000673 -0.000003796 38 1 -0.000000255 0.000001399 0.000001668 39 1 -0.000000362 0.000002667 0.000000619 40 1 0.000000221 -0.000001479 -0.000000760 41 1 -0.000000404 0.000003197 0.000000512 42 1 0.000000137 -0.000002901 0.000003167 43 1 0.000000488 -0.000003460 -0.000001877 44 1 -0.000000465 0.000001068 0.000005602 45 1 0.000000359 -0.000002344 -0.000001483 46 1 -0.000000204 0.000001872 -0.000000626 47 1 0.000000164 -0.000001078 -0.000000995 48 1 -0.000000378 0.000003161 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005602 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 0.000000183 RMS 0.000000031 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 41 DE= 7.28D-12 DEPred=-4.53D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00048 0.00172 0.00263 0.00340 0.00478 Eigenvalues --- 0.00537 0.00990 0.01229 0.01462 0.01508 Eigenvalues --- 0.01801 0.01917 0.01925 0.01970 0.02072 Eigenvalues --- 0.02119 0.02141 0.02149 0.02174 0.02185 Eigenvalues --- 0.02198 0.02204 0.02207 0.02218 0.02239 Eigenvalues --- 0.02252 0.02269 0.02277 0.02287 0.02479 Eigenvalues --- 0.02519 0.02814 0.02982 0.03833 0.04576 Eigenvalues --- 0.04787 0.04934 0.05395 0.05455 0.05616 Eigenvalues --- 0.05694 0.05863 0.06027 0.06219 0.06975 Eigenvalues --- 0.06992 0.08111 0.08991 0.09338 0.12201 Eigenvalues --- 0.13823 0.14708 0.15226 0.15636 0.15987 Eigenvalues --- 0.15996 0.16004 0.16006 0.16017 0.16022 Eigenvalues --- 0.16054 0.16104 0.16185 0.16507 0.16727 Eigenvalues --- 0.17593 0.18531 0.20135 0.21882 0.22127 Eigenvalues --- 0.22576 0.22783 0.23298 0.23807 0.24029 Eigenvalues --- 0.24230 0.24400 0.24528 0.24685 0.24948 Eigenvalues --- 0.25008 0.25085 0.25866 0.26291 0.26667 Eigenvalues --- 0.27566 0.28166 0.29374 0.29549 0.30848 Eigenvalues --- 0.32002 0.33090 0.33844 0.34436 0.34459 Eigenvalues --- 0.34507 0.34556 0.34797 0.35146 0.35264 Eigenvalues --- 0.35406 0.35425 0.35451 0.35493 0.35524 Eigenvalues --- 0.35570 0.35645 0.35863 0.35959 0.36142 Eigenvalues --- 0.36582 0.41022 0.41771 0.42357 0.42521 Eigenvalues --- 0.42832 0.43620 0.44953 0.45438 0.46033 Eigenvalues --- 0.46564 0.47032 0.47523 0.47633 0.47725 Eigenvalues --- 0.48369 0.48855 0.49596 0.50148 0.52302 Eigenvalues --- 0.53213 0.54505 0.55913 0.57096 0.61581 Eigenvalues --- 0.64010 0.65315 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.64353364D-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: 0.78739 0.21261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 0.00000 1.94173 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 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D114 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.366230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701216 2.561142 2 9 0 -3.564277 -1.136571 1.728024 3 9 0 -6.998693 -1.092977 -1.444097 4 8 0 -0.864835 0.296956 -1.249638 5 7 0 -2.136047 2.031915 0.742865 6 7 0 1.551063 -1.019854 0.226879 7 7 0 -1.834025 2.740210 -0.365469 8 7 0 -3.515871 3.729754 0.760047 9 7 0 8.659871 0.910501 -1.678167 10 6 0 -1.554996 -0.206804 -0.135049 11 6 0 -0.884037 -1.559993 0.254998 12 6 0 -1.434378 0.798748 1.032776 13 6 0 -3.029968 -0.450539 -0.476200 14 6 0 -0.801512 -2.504254 -0.945468 15 6 0 0.479775 -1.381607 0.865117 16 6 0 -3.962329 -0.899205 0.459706 17 6 0 -3.507836 -0.231881 -1.769788 18 6 0 2.651017 -0.965465 1.052711 19 6 0 -5.296967 -1.122638 0.166472 20 6 0 -4.838912 -0.442208 -2.115269 21 6 0 -3.140303 2.632353 1.397657 22 6 0 2.402194 -1.304137 2.359768 23 6 0 -5.712391 -0.884578 -1.134758 24 6 0 3.947897 -0.566655 0.487968 25 6 0 -2.691360 3.746109 -0.312035 26 6 0 5.110701 -0.517361 1.271341 27 6 0 4.034037 -0.224405 -0.869258 28 6 0 6.322852 -0.138515 0.720281 29 6 0 5.241327 0.155956 -1.432144 30 6 0 6.395165 0.201097 -0.638452 31 6 0 7.643597 0.592186 -1.211636 32 1 0 -1.525260 -2.012114 1.017884 33 1 0 -0.377249 1.029862 1.187212 34 1 0 -1.850613 0.392106 1.954391 35 1 0 -0.146625 -2.086542 -1.711580 36 1 0 -1.792508 -2.664847 -1.377639 37 1 0 -0.401225 -3.472199 -0.633134 38 1 0 -1.066730 1.250798 -1.305403 39 1 0 -2.801719 0.106041 -2.519868 40 1 0 -5.983992 -1.469841 0.928896 41 1 0 -5.197441 -0.269344 -3.123682 42 1 0 -3.552970 2.246157 2.319374 43 1 0 3.084807 -1.343920 3.196544 44 1 0 -2.712775 4.514247 -1.073005 45 1 0 5.075765 -0.777954 2.323894 46 1 0 3.135985 -0.261177 -1.475366 47 1 0 7.215824 -0.104259 1.335104 48 1 0 5.296907 0.418880 -2.483172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596145 4.267136 6.292371 0.000000 5 N 5.057218 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332331 8.711821 3.122604 4.813971 7 N 5.913704 4.733489 6.521545 2.773189 1.349557 8 N 7.137411 4.961900 6.344055 4.780264 2.187891 9 N 9.346041 12.853888 15.787949 9.554062 11.120738 10 C 3.849512 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655146 2.960625 6.377706 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906508 14 C 3.917960 4.080562 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249052 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254215 9.968311 4.388136 5.656525 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133880 4.647117 21 C 5.939114 3.807057 6.069664 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124918 5.859970 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635135 11.128239 5.189170 6.620567 25 C 7.055209 5.363244 6.576582 4.013969 2.087977 26 C 4.698414 8.709031 12.423460 6.536474 7.700225 27 C 4.972847 8.081602 11.081786 4.941200 6.764603 28 C 6.072905 9.988342 13.529933 7.465458 8.732941 29 C 6.289797 9.444361 12.303580 6.110516 7.916789 30 C 6.761410 10.323761 13.480323 7.286312 8.834111 31 C 8.185730 11.715231 14.740776 8.513638 10.076425 32 H 2.767327 2.329907 6.071625 3.302971 4.099130 33 H 3.258626 3.891409 7.434632 2.590971 2.072420 34 H 3.393633 2.307539 6.344912 3.353597 2.058699 35 H 4.382893 4.941019 6.928893 2.531853 5.190741 36 H 4.786467 3.888436 5.438709 3.106321 5.164700 37 H 3.829701 4.586406 7.060096 3.847276 5.932811 38 H 5.193020 4.597712 6.379710 0.976569 2.439054 39 H 6.457725 4.491120 4.495499 2.324102 3.846757 40 H 6.933487 2.569960 2.608207 5.837238 5.206109 41 H 8.351487 5.192143 2.596899 4.754388 5.442252 42 H 5.844775 3.434046 6.098077 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169334 6.683871 44 H 7.989642 6.364163 7.067373 4.607779 3.129213 45 H 4.428912 8.667986 12.652649 7.015432 7.899699 46 H 4.904784 7.478070 10.168803 4.045865 6.162235 47 H 6.771399 10.836542 14.517370 8.493464 9.611009 48 H 7.113952 9.933488 12.431701 6.285185 8.261841 6 7 8 9 10 6 N 0.000000 7 N 5.093896 0.000000 8 N 6.965404 2.252685 0.000000 9 N 7.608589 10.732794 12.733490 0.000000 10 C 3.231043 2.969149 4.488064 10.391010 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587427 2.425713 3.605245 10.452538 1.545800 13 C 4.669505 3.409313 4.386258 11.830024 1.533406 14 C 3.018684 5.376513 7.009949 10.085394 2.550058 15 C 1.298410 4.884403 6.488624 8.867695 2.553583 16 C 5.519625 4.296038 4.660129 12.929249 2.574570 17 C 5.495456 3.688778 4.700499 12.221559 2.546878 18 C 1.376538 5.988227 7.756368 6.861724 4.435864 19 C 6.849067 5.215028 5.202917 14.224263 3.864196 20 C 6.830161 4.713696 5.236712 13.573430 3.841978 21 C 6.059558 2.196954 1.323589 12.315420 3.594885 22 C 2.313969 6.459815 7.932380 7.769689 4.804956 23 C 7.391219 5.364011 5.450417 14.494120 4.329288 24 C 2.453237 6.715231 8.616321 5.392293 5.549727 25 C 6.403357 1.322766 1.352570 11.779534 4.116815 26 C 3.743585 7.843478 9.628975 4.830631 6.819523 27 C 2.828324 6.593701 8.677045 4.831220 5.637079 28 C 4.877517 8.717830 10.571923 3.509223 7.924439 29 C 4.213424 7.607679 9.709081 3.509459 6.928496 30 C 5.069994 8.616332 10.613004 2.590976 7.976518 31 C 6.464284 9.754759 11.758639 1.162664 9.295780 32 H 3.327766 4.959192 6.082603 10.933767 2.142261 33 H 2.973543 2.730990 4.162071 9.481254 2.159816 34 H 4.068086 3.300852 3.916560 11.132587 2.193591 35 H 2.788834 5.287426 7.161708 9.302567 2.828847 36 H 4.057086 5.499168 6.959210 11.051047 2.764492 37 H 3.250391 6.381111 7.969322 10.119466 3.498868 38 H 3.789009 1.921084 4.050876 9.739688 1.932029 39 H 5.268678 3.537897 4.939550 11.520576 2.709161 40 H 7.581053 6.051622 5.758118 15.063383 4.726864 41 H 7.571778 5.289397 5.822698 13.982369 4.712032 42 H 6.410656 3.226026 2.152659 12.919667 4.004137 43 H 3.358020 7.318673 8.674540 7.741224 5.824115 44 H 7.106074 2.102384 2.149528 11.945304 4.950610 45 H 4.108468 8.207030 9.827576 5.631446 7.095040 46 H 2.446468 5.911107 8.072904 5.650422 4.879006 47 H 5.844314 9.637569 11.410505 3.492107 8.893770 48 H 4.842075 7.792524 9.957179 3.492742 7.270058 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450089 5.905617 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571905 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174545 6.526061 24 C 4.938479 5.579428 7.045118 5.325966 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680353 8.326395 6.619385 4.728363 27 C 5.218735 5.879467 7.078544 5.346593 4.120673 28 C 7.360458 7.819893 9.434201 7.689474 5.975600 29 C 6.581111 7.145212 8.348412 6.620384 5.505805 30 C 7.542312 8.028195 9.449025 7.694500 6.305355 31 C 8.916470 9.353592 10.749564 8.998814 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762769 1.089946 2.829964 4.230685 3.124626 35 H 2.165285 4.185057 3.537843 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781576 3.745984 39 H 3.762054 3.869205 2.130365 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607259 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919303 6.387184 5.615921 43 H 4.944806 5.449399 7.188717 5.797079 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979240 45 H 6.356977 6.821651 8.581994 6.943430 4.859582 46 H 4.565267 5.320003 6.249253 4.562463 3.713310 47 H 8.300214 8.702461 10.410427 8.674023 6.872180 48 H 7.043976 7.603709 8.609337 6.935414 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286213 6.826615 4.501885 4.967780 22 C 6.654424 7.289130 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917264 7.797274 1.469653 9.267145 9.165169 25 C 4.877488 4.314636 7.252755 5.542820 5.040400 26 C 9.117261 9.143804 2.509709 10.483637 10.510451 27 C 8.134087 7.595449 2.481104 9.431182 8.962656 28 C 10.316565 10.141577 3.778455 11.674562 11.520310 29 C 9.455144 8.764261 3.760558 10.735270 10.121051 30 C 10.473504 9.976813 4.270777 11.794325 11.348978 31 C 11.820117 11.195761 5.699070 13.126233 12.557848 32 H 2.736683 3.856287 4.305575 3.967599 4.823022 33 H 4.135622 4.487362 3.629024 5.466149 5.742805 34 H 2.891524 4.123743 4.787557 4.167547 5.117435 35 H 4.547950 3.839387 4.089612 5.566167 4.988422 36 H 3.346857 3.002574 5.342230 4.128428 3.842499 37 H 4.527257 4.630623 4.294411 5.488907 5.574104 38 H 4.015299 2.893612 4.928912 5.068976 4.213254 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781627 7.099887 4.361799 5.342941 43 H 7.572991 8.328507 2.219779 8.915404 9.581950 44 H 5.763338 4.862444 7.957147 6.323672 5.493015 45 H 9.229141 9.525472 2.744169 10.600322 10.868289 46 H 7.384961 6.650405 2.668780 8.634374 8.002576 47 H 11.240524 11.164834 4.653911 12.608439 12.543363 48 H 9.804660 8.857534 4.628133 11.028466 10.178981 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829671 2.537068 9.800790 0.000000 25 C 2.089270 7.654267 5.589880 7.957365 0.000000 26 C 8.832651 3.023194 11.093399 1.402932 9.030859 27 C 8.048050 3.775624 9.772368 1.402361 7.829843 28 C 9.883716 4.406603 12.200199 2.424394 9.869752 29 C 9.186514 4.956929 11.007048 2.425275 8.779030 30 C 10.048974 5.215253 12.166262 2.801318 9.759026 31 C 11.281098 6.619915 13.437603 4.229629 10.842871 32 H 4.931903 4.210318 4.841206 5.685561 6.023753 33 H 3.201052 3.814150 6.125387 4.663120 3.870510 34 H 2.644231 4.596514 5.107454 6.057420 4.134354 35 H 6.395110 4.866673 5.723216 4.890110 6.515690 36 H 6.130182 5.780593 4.312057 6.390238 6.560777 37 H 6.992296 4.638653 5.929241 5.349197 7.579696 38 H 3.676265 5.656377 5.115772 5.627237 3.138913 39 H 4.673745 7.271874 3.372220 7.420034 4.258732 40 H 5.013411 8.508993 2.162167 9.982613 6.291857 41 H 5.752752 9.428333 2.144646 9.837154 5.505421 42 H 1.081205 6.933267 5.137668 8.217600 3.149054 43 H 7.602548 1.080620 9.816408 2.947109 8.460652 44 H 3.135041 8.473514 6.176473 8.521547 1.081467 45 H 8.943817 2.725094 11.329517 2.165031 9.367149 46 H 7.484554 4.041592 8.876847 2.146438 7.167260 47 H 10.711785 5.065638 13.185139 3.407463 10.755961 48 H 9.547084 5.899341 11.167895 3.408633 8.921698 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702506 5.026101 6.817219 6.260442 7.062966 34 H 7.053623 6.556080 8.283123 7.862570 8.645934 35 H 6.244968 4.653493 7.180730 5.842680 7.012839 36 H 7.699551 6.337415 8.754581 7.578571 8.706205 37 H 6.537539 5.502314 7.626164 6.755762 7.725544 38 H 6.922908 5.327689 7.787137 6.403618 7.564824 39 H 8.795925 7.039976 9.685875 8.116417 9.387834 40 H 11.140768 10.254041 12.380402 11.585574 12.589366 41 H 11.208726 9.502875 12.145382 10.583480 11.865335 42 H 9.153939 8.592655 10.284727 9.786853 10.578109 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592697 8.247170 10.320205 9.076973 10.086956 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383316 3.255798 0.000000 34 H 10.010184 2.600610 1.779354 0.000000 35 H 8.253065 3.058782 4.262412 4.742005 0.000000 36 H 9.983781 2.497201 4.715113 4.522251 1.776199 37 H 9.031779 2.474098 4.856211 4.871228 1.774236 38 H 8.735694 4.031688 2.595636 3.460937 3.485601 39 H 10.538142 4.316436 4.524814 4.583168 3.536986 40 H 13.947939 4.492468 6.144169 4.647935 6.436404 41 H 13.011165 5.802993 6.595907 6.117646 5.550404 42 H 11.856085 4.892684 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653825 5.377277 5.923118 44 H 11.075027 6.955243 4.764893 5.186570 7.110790 45 H 4.579412 6.841223 5.856244 7.034222 6.728359 46 H 4.595253 5.568597 4.593355 6.087378 3.763414 47 H 2.674679 8.952491 7.678728 9.101109 8.210809 48 H 2.674657 8.044196 6.785357 8.413070 6.041899 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703822 2.407402 0.000000 40 H 4.931195 6.133243 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506788 5.344412 4.653164 43 H 6.815879 5.598966 6.650966 8.332523 9.348861 44 H 7.244245 8.325868 3.662455 4.640432 7.107586 45 H 8.027134 6.782358 7.417403 9.289684 11.168838 46 H 5.484270 4.850966 4.469650 6.040047 9.508697 47 H 9.750161 8.557828 8.798248 10.735745 13.276482 48 H 7.809698 7.143658 6.524961 8.104750 11.936003 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473567 7.597247 0.000000 44 H 5.767286 4.166342 9.282195 0.000000 45 H 11.639309 9.143321 2.246274 10.010378 0.000000 46 H 8.494881 8.088812 4.796008 7.561386 4.296996 47 H 13.190799 11.066172 4.697555 11.211899 2.451821 48 H 10.536378 10.233461 6.345079 9.105802 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760342 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862166718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2272 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3516 230. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000539 -0.000002891 -0.000001947 2 9 0.000000319 -0.000002234 -0.000000659 3 9 -0.000000130 0.000001169 -0.000000191 4 8 -0.000000225 0.000001369 0.000000551 5 7 -0.000000013 -0.000000861 0.000002548 6 7 0.000000145 -0.000000099 -0.000001353 7 7 -0.000000419 0.000000253 0.000003679 8 7 -0.000000327 -0.000000953 0.000004966 9 7 -0.000000304 0.000002468 -0.000000010 10 6 -0.000000009 0.000000038 0.000000141 11 6 0.000000086 -0.000000338 -0.000001634 12 6 0.000000036 -0.000001259 0.000001249 13 6 -0.000000015 0.000000316 -0.000000025 14 6 0.000000035 0.000001004 -0.000002637 15 6 0.000000148 -0.000001033 -0.000001462 16 6 0.000000130 -0.000000792 -0.000000436 17 6 -0.000000224 0.000001757 0.000000330 18 6 0.000000220 -0.000001106 -0.000001206 19 6 0.000000033 -0.000000559 -0.000000498 20 6 -0.000000244 0.000002069 0.000000268 21 6 0.000000164 -0.000002079 0.000003596 22 6 0.000000361 -0.000002556 -0.000001732 23 6 -0.000000079 0.000000894 -0.000000098 24 6 0.000000111 -0.000000325 -0.000001063 25 6 -0.000000011 0.000000017 0.000004487 26 6 0.000000222 -0.000001134 -0.000001182 27 6 -0.000000126 0.000001235 -0.000000704 28 6 0.000000082 -0.000000415 -0.000000953 29 6 -0.000000157 0.000001975 -0.000000423 30 6 -0.000000088 0.000001134 -0.000000487 31 6 -0.000000205 0.000001868 -0.000000271 32 1 0.000000263 -0.000001298 -0.000001964 33 1 0.000000077 -0.000001416 0.000001332 34 1 0.000000252 -0.000002381 0.000000795 35 1 -0.000000096 0.000001924 -0.000002249 36 1 -0.000000016 0.000001431 -0.000002688 37 1 0.000000149 0.000000667 -0.000003796 38 1 -0.000000249 0.000001376 0.000001680 39 1 -0.000000359 0.000002653 0.000000606 40 1 0.000000230 -0.000001468 -0.000000755 41 1 -0.000000405 0.000003196 0.000000503 42 1 0.000000146 -0.000002873 0.000003156 43 1 0.000000505 -0.000003462 -0.000001870 44 1 -0.000000492 0.000001083 0.000005611 45 1 0.000000342 -0.000002339 -0.000001464 46 1 -0.000000198 0.000001874 -0.000000622 47 1 0.000000173 -0.000001064 -0.000000990 48 1 -0.000000375 0.000003168 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000033 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 42 DE= 9.09D-13 DEPred=-1.37D-12 R=-6.66D-01 Trust test=-6.66D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00051 0.00185 0.00278 0.00334 0.00482 Eigenvalues --- 0.00534 0.00996 0.01238 0.01462 0.01501 Eigenvalues --- 0.01801 0.01916 0.01926 0.01965 0.02072 Eigenvalues --- 0.02113 0.02139 0.02150 0.02174 0.02186 Eigenvalues --- 0.02198 0.02205 0.02208 0.02218 0.02239 Eigenvalues --- 0.02253 0.02269 0.02277 0.02288 0.02477 Eigenvalues --- 0.02519 0.02821 0.02942 0.03836 0.04676 Eigenvalues --- 0.04822 0.04937 0.05372 0.05449 0.05617 Eigenvalues --- 0.05695 0.05875 0.06026 0.06248 0.06992 Eigenvalues --- 0.07001 0.08101 0.08978 0.09340 0.12199 Eigenvalues --- 0.13785 0.14574 0.15188 0.15592 0.15990 Eigenvalues --- 0.15996 0.16005 0.16006 0.16016 0.16025 Eigenvalues --- 0.16049 0.16112 0.16186 0.16504 0.16721 Eigenvalues --- 0.17608 0.18627 0.20088 0.21867 0.22094 Eigenvalues --- 0.22563 0.22780 0.23306 0.23811 0.24039 Eigenvalues --- 0.24231 0.24368 0.24547 0.24707 0.24948 Eigenvalues --- 0.25011 0.25114 0.25883 0.26409 0.26665 Eigenvalues --- 0.27586 0.28181 0.29375 0.29591 0.30854 Eigenvalues --- 0.32010 0.33122 0.33866 0.34439 0.34455 Eigenvalues --- 0.34515 0.34561 0.34807 0.35133 0.35259 Eigenvalues --- 0.35405 0.35425 0.35455 0.35485 0.35526 Eigenvalues --- 0.35571 0.35650 0.35858 0.35979 0.36135 Eigenvalues --- 0.36603 0.41035 0.41786 0.42357 0.42517 Eigenvalues --- 0.42821 0.43661 0.44921 0.45430 0.46033 Eigenvalues --- 0.46530 0.47016 0.47520 0.47654 0.47716 Eigenvalues --- 0.48376 0.48846 0.49697 0.49954 0.52374 Eigenvalues --- 0.53205 0.54473 0.55909 0.57110 0.61582 Eigenvalues --- 0.64004 0.65350 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.48508350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.05845867D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 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0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 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 0.000058 0.000004 NO Predicted change in Energy=-9.830022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750654 -1.701282 2.561134 2 9 0 -3.564269 -1.136533 1.728044 3 9 0 -6.998711 -1.092951 -1.444050 4 8 0 -0.864836 0.296912 -1.249665 5 7 0 -2.136007 2.031916 0.742826 6 7 0 1.551053 -1.019865 0.226885 7 7 0 -1.833990 2.740189 -0.365524 8 7 0 -3.515806 3.729775 0.760000 9 7 0 8.659834 0.910613 -1.678131 10 6 0 -1.554991 -0.206824 -0.135062 11 6 0 -0.884046 -1.560015 0.254998 12 6 0 -1.434350 0.798743 1.032748 13 6 0 -3.029969 -0.450546 -0.476196 14 6 0 -0.801528 -2.504289 -0.945459 15 6 0 0.479768 -1.381636 0.865117 16 6 0 -3.962329 -0.899185 0.459725 17 6 0 -3.507845 -0.231907 -1.769785 18 6 0 2.651009 -0.965492 1.052715 19 6 0 -5.296972 -1.122605 0.166506 20 6 0 -4.838926 -0.442223 -2.115252 21 6 0 -3.140245 2.632378 1.397622 22 6 0 2.402190 -1.304195 2.359764 23 6 0 -5.712404 -0.884564 -1.134725 24 6 0 3.947884 -0.566658 0.487977 25 6 0 -2.691310 3.746101 -0.312094 26 6 0 5.110701 -0.517426 1.271336 27 6 0 4.034006 -0.224321 -0.869227 28 6 0 6.322846 -0.138550 0.720282 29 6 0 5.241290 0.156070 -1.432107 30 6 0 6.395139 0.201152 -0.638429 31 6 0 7.643565 0.592273 -1.211606 32 1 0 -1.525273 -2.012123 1.017888 33 1 0 -0.377217 1.029846 1.187170 34 1 0 -1.850583 0.392119 1.954372 35 1 0 -0.146636 -2.086590 -1.711574 36 1 0 -1.792525 -2.664875 -1.377629 37 1 0 -0.401251 -3.472234 -0.633114 38 1 0 -1.066721 1.250756 -1.305442 39 1 0 -2.801730 0.105993 -2.519876 40 1 0 -5.983995 -1.469785 0.928942 41 1 0 -5.197461 -0.269373 -3.123664 42 1 0 -3.552905 2.246203 2.319351 43 1 0 3.084806 -1.343990 3.196539 44 1 0 -2.712725 4.514228 -1.073076 45 1 0 5.075780 -0.778091 2.323871 46 1 0 3.135944 -0.261046 -1.475324 47 1 0 7.215828 -0.104342 1.335093 48 1 0 5.296856 0.419064 -2.483118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744383 4.675411 0.000000 4 O 4.596170 4.267137 6.292370 0.000000 5 N 5.057255 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332317 8.711821 3.122598 4.813935 7 N 5.913745 4.733483 6.521543 2.773187 1.349557 8 N 7.137447 4.961896 6.344065 4.780266 2.187891 9 N 9.346041 12.853853 15.787941 9.554033 11.120635 10 C 3.849530 2.893565 5.668576 1.404423 2.473908 11 C 2.830276 3.087523 6.363493 2.390096 3.835016 12 C 3.655180 2.960623 6.377707 2.405325 1.448134 13 C 5.008276 2.369542 4.135255 2.417591 2.906510 14 C 3.917944 4.080577 6.375385 2.818382 5.020785 15 C 1.747005 4.142337 7.832193 3.016254 4.302275 16 C 5.222212 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613356 3.610214 2.745117 3.649664 18 C 2.535363 6.254200 9.968309 4.388142 5.656502 19 C 6.530153 2.332563 2.343221 4.864606 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647122 21 C 5.939147 3.807055 6.069673 4.200002 1.340823 22 C 1.710497 6.002152 10.143499 5.124938 5.859980 23 C 7.489828 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635114 11.128236 5.189164 6.620519 25 C 7.055249 5.363239 6.576584 4.013969 2.087977 26 C 4.698415 8.709018 12.423462 6.536485 7.700211 27 C 4.972845 8.081567 11.081776 4.941160 6.764494 28 C 6.072906 9.988323 13.529933 7.465460 8.732904 29 C 6.289797 9.444324 12.303569 6.110474 7.916668 30 C 6.761411 10.323731 13.480317 7.286290 8.834026 31 C 8.185730 11.715198 14.740768 8.513611 10.076329 32 H 2.767323 2.329911 6.071617 3.302971 4.099134 33 H 3.258671 3.891407 7.434633 2.590971 2.072421 34 H 3.393659 2.307537 6.344914 3.353597 2.058699 35 H 4.382879 4.941032 6.928911 2.531847 5.190738 36 H 4.786453 3.888459 5.438724 3.106310 5.164702 37 H 3.829671 4.586420 7.060104 3.847273 5.932811 38 H 5.193053 4.597710 6.379708 0.976569 2.439054 39 H 6.457736 4.491120 4.495499 2.324101 3.846764 40 H 6.933480 2.569959 2.608207 5.837237 5.206108 41 H 8.351490 5.192143 2.596899 4.754387 5.442258 42 H 5.844803 3.434047 6.098092 4.874764 2.130481 43 H 2.445334 6.812468 11.102945 6.169356 6.683886 44 H 7.989684 6.364158 7.067373 4.607779 3.129214 45 H 4.428914 8.667983 12.652655 7.015462 7.899729 46 H 4.904781 7.478027 10.168789 4.045798 6.162088 47 H 6.771400 10.836527 14.517372 8.493475 9.610993 48 H 7.113951 9.933444 12.431685 6.285123 8.261686 6 7 8 9 10 6 N 0.000000 7 N 5.093866 0.000000 8 N 6.965368 2.252685 0.000000 9 N 7.608587 10.732689 12.733356 0.000000 10 C 3.231030 2.969147 4.488066 10.390976 0.000000 11 C 2.494445 4.447380 5.929845 10.046224 1.559949 12 C 3.587392 2.425714 3.605246 10.452461 1.545800 13 C 4.669498 3.409312 4.386264 11.830000 1.533406 14 C 3.018698 5.376509 7.009953 10.085422 2.550058 15 C 1.298410 4.884403 6.488620 8.867694 2.553584 16 C 5.519616 4.296033 4.660131 12.929222 2.574570 17 C 5.495454 3.688779 4.700511 12.221545 2.546877 18 C 1.376538 5.988213 7.756341 6.861724 4.435858 19 C 6.849061 5.215024 5.202921 14.224243 3.864197 20 C 6.830161 4.713696 5.236725 13.573421 3.841978 21 C 6.059520 2.196954 1.323589 12.315299 3.594887 22 C 2.313969 6.459835 7.932388 7.769689 4.804963 23 C 7.391217 5.364009 5.450426 14.494108 4.329288 24 C 2.453236 6.715189 8.616264 5.392293 5.549711 25 C 6.403325 1.322766 1.352570 11.779410 4.116816 26 C 3.743584 7.843475 9.628956 4.830630 6.819522 27 C 2.828323 6.593588 8.676918 4.831220 5.637038 28 C 4.877516 8.717802 10.571877 3.509223 7.924430 29 C 4.213422 7.607552 9.708935 3.509460 6.928453 30 C 5.069993 8.616250 10.612899 2.590976 7.976491 31 C 6.464283 9.754663 11.758516 1.162664 9.295749 32 H 3.327768 4.959193 6.082608 10.933769 2.142261 33 H 2.973498 2.730992 4.162070 9.481163 2.159815 34 H 4.068050 3.300852 3.916560 11.132509 2.193591 35 H 2.788848 5.287420 7.161709 9.302594 2.828847 36 H 4.057097 5.499163 6.959217 11.051074 2.764491 37 H 3.250415 6.381108 7.969326 10.119519 3.498868 38 H 3.788996 1.921082 4.050877 9.739634 1.932029 39 H 5.268678 3.537901 4.939564 11.520564 2.709161 40 H 7.581046 6.051617 5.758118 15.063361 4.726865 41 H 7.571780 5.289399 5.822714 13.982366 4.712032 42 H 6.410616 3.226026 2.152659 12.919545 4.004141 43 H 3.358020 7.318699 8.674554 7.741226 5.824125 44 H 7.106046 2.102384 2.149528 11.945175 4.950610 45 H 4.108468 8.207074 9.827609 5.631446 7.095056 46 H 2.446467 5.910948 8.072738 5.650423 4.878946 47 H 5.844312 9.637565 11.410484 3.492106 8.893769 48 H 4.842073 7.792354 9.956988 3.492742 7.270001 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066596 0.000000 15 C 1.504677 2.906201 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813340 4.486572 17 C 3.570426 3.635355 1.396259 3.628689 4.915857 18 C 3.672387 4.450066 5.905612 4.275583 2.218706 19 C 4.435434 4.400204 2.450312 4.832652 5.824593 20 C 4.744325 4.800108 2.441085 4.681999 6.168761 21 C 4.896139 2.530894 3.609401 6.111053 5.431424 22 C 3.910861 4.571911 6.187063 4.756946 2.436324 23 C 5.069577 5.082637 2.795977 5.174556 6.526059 24 C 4.938479 5.579385 7.045108 5.325980 3.582492 25 C 5.634062 3.474977 4.213486 6.560472 6.142902 26 C 6.169029 6.680339 8.326395 6.619385 4.728362 27 C 5.218734 5.879378 7.078516 5.346630 4.120671 28 C 7.360457 7.819862 9.434196 7.689481 5.975600 29 C 6.581110 7.145118 8.348381 6.620422 5.505803 30 C 7.542311 8.028129 9.449005 7.694524 6.305354 31 C 8.916469 9.353518 10.749541 8.998841 7.715509 32 H 1.094338 2.812375 2.633424 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149488 2.579416 34 H 2.762769 1.089946 2.829965 4.230687 3.124615 35 H 2.165285 4.185052 3.537853 1.091004 2.743844 36 H 2.170605 4.234957 2.692044 1.092993 3.440920 37 H 2.162965 4.699323 4.008164 1.093023 2.718730 38 H 3.220058 2.409689 2.726980 3.781571 3.745991 39 H 3.762050 3.869208 2.130365 3.645980 4.943628 40 H 5.145078 5.084905 3.426300 5.607275 6.464679 41 H 5.629091 5.707682 3.426358 5.391072 7.026980 42 H 5.086419 2.870324 3.919312 6.387192 5.615912 43 H 4.944806 5.449410 7.188720 5.797071 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979242 45 H 6.356977 6.821671 8.582006 6.943416 4.859583 46 H 4.565265 5.319884 6.249212 4.562519 3.713308 47 H 8.300213 8.702446 10.410427 8.674022 6.872180 48 H 7.043974 7.603592 8.609295 6.935465 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640202 6.814407 0.000000 19 C 1.384617 2.782722 7.998778 0.000000 20 C 2.758214 1.391171 8.149169 2.424695 0.000000 21 C 3.745318 4.286225 6.826584 4.501890 4.967793 22 C 6.654419 7.289135 1.372956 8.007525 8.555848 23 C 2.367540 2.385234 8.645121 1.386524 1.385663 24 C 7.917249 7.797271 1.469653 9.267134 9.165169 25 C 4.877486 4.314642 7.252736 5.542818 5.040406 26 C 9.117254 9.143810 2.509709 10.483632 10.510457 27 C 8.134059 7.595431 2.481104 9.431161 8.962643 28 C 10.316553 10.141579 3.778455 11.674553 11.520313 29 C 9.455115 8.764240 3.760558 10.735247 10.121037 30 C 10.473482 9.976803 4.270777 11.794309 11.348972 31 C 11.820092 11.195748 5.699069 13.126214 12.557840 32 H 2.736680 3.856278 4.305576 3.967594 4.823012 33 H 4.135621 4.487364 3.628995 5.466149 5.742806 34 H 2.891523 4.123745 4.787528 4.167547 5.117437 35 H 4.547965 3.839396 4.089618 5.566184 4.988435 36 H 3.346876 3.002572 5.342235 4.128449 3.842503 37 H 4.527268 4.630622 4.294423 5.488919 5.574106 38 H 4.015297 2.893612 4.928913 5.068974 4.213253 39 H 3.351924 1.084164 6.606350 3.866825 2.148122 40 H 2.152413 3.866108 8.650603 1.083441 3.410892 41 H 3.842251 2.165455 8.917691 3.400460 1.084122 42 H 3.676860 4.781642 7.099852 4.361809 5.342957 43 H 7.572985 8.328514 2.219779 8.915397 9.581953 44 H 5.763335 4.862449 7.957133 6.323668 5.493020 45 H 9.229145 9.525489 2.744169 10.600324 10.868303 46 H 7.384925 6.650374 2.668780 8.634347 8.002555 47 H 11.240518 11.164842 4.653911 12.608434 12.543370 48 H 9.804622 8.857503 4.628133 11.028437 10.178959 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039609 8.845009 0.000000 24 C 7.829614 2.537068 9.800785 0.000000 25 C 2.089270 7.654284 5.589882 7.957317 0.000000 26 C 8.832628 3.023196 11.093400 1.402932 9.030851 27 C 8.047931 3.775624 9.772354 1.402361 7.829719 28 C 9.883669 4.406605 12.200197 2.424394 9.869717 29 C 9.186380 4.956929 11.007032 2.425275 8.778888 30 C 10.048876 5.215254 12.166252 2.801318 9.758930 31 C 11.280987 6.619916 13.437591 4.229629 10.842757 32 H 4.931908 4.210316 4.841198 5.685562 6.023756 33 H 3.201050 3.814162 6.125388 4.663067 3.870511 34 H 2.644231 4.596510 5.107455 6.057374 4.134354 35 H 6.395111 4.866668 5.723232 4.890124 6.515688 36 H 6.130192 5.780588 4.312071 6.390250 6.560776 37 H 6.992300 4.638642 5.929249 5.349223 7.579695 38 H 3.676266 5.656400 5.115770 5.627220 3.138913 39 H 4.673757 7.271885 3.372220 7.420036 4.258742 40 H 5.013414 8.508982 2.162167 9.982600 6.291853 41 H 5.752767 9.428338 2.144646 9.837158 5.505430 42 H 1.081205 6.933262 5.137682 8.217539 3.149055 43 H 7.602556 1.080620 9.816405 2.947110 8.460676 44 H 3.135041 8.473535 6.176473 8.521502 1.081467 45 H 8.943841 2.725097 11.329524 2.165031 9.367193 46 H 7.484401 4.041590 8.876826 2.146438 7.167092 47 H 10.711759 5.065640 13.185140 3.407463 10.755952 48 H 9.546914 5.899341 11.167874 3.408633 8.921508 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137020 8.074144 7.515977 8.388975 33 H 5.702489 5.025991 6.817182 6.260329 7.062886 34 H 7.053601 6.555996 8.283086 7.862481 8.645867 35 H 6.244968 4.653532 7.180737 5.842720 7.012862 36 H 7.699551 6.337447 8.754587 7.578605 8.706227 37 H 6.537541 5.502381 7.626179 6.755831 7.725588 38 H 6.922918 5.327621 7.787132 6.403544 7.564783 39 H 8.795937 7.039960 9.685882 8.116398 9.387828 40 H 11.140759 10.254020 12.380390 11.585550 12.589347 41 H 11.208736 9.502868 12.145390 10.583473 11.865335 42 H 9.153909 8.592539 10.284674 9.786723 10.578009 43 H 2.914424 4.322626 4.250863 5.322121 5.296485 44 H 9.592695 8.247046 10.320175 9.076827 10.086859 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788826 0.000000 33 H 8.383230 3.255805 0.000000 34 H 10.010111 2.600617 1.779354 0.000000 35 H 8.253091 3.058782 4.262400 4.742003 0.000000 36 H 9.983806 2.497201 4.715110 4.522258 1.776199 37 H 9.031829 2.474097 4.856206 4.871229 1.774236 38 H 8.735645 4.031688 2.595637 3.460937 3.485596 39 H 10.538132 4.316426 4.524816 4.583170 3.536989 40 H 13.947918 4.492465 6.144168 4.647934 6.436422 41 H 13.011163 5.802982 6.595909 6.117648 5.550415 42 H 11.855972 4.892692 3.584181 2.543371 6.828185 43 H 6.630471 5.142542 4.653844 5.377277 5.923111 44 H 11.074911 6.955244 4.764895 5.186570 7.110786 45 H 4.579412 6.841222 5.856270 7.034232 6.728344 46 H 4.595253 5.568600 4.593209 6.087272 3.763476 47 H 2.674679 8.952491 7.678710 9.101087 8.210808 48 H 2.674657 8.044200 6.785217 8.412961 6.041952 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982985 4.816795 0.000000 39 H 3.162425 4.703815 2.407403 0.000000 40 H 4.931220 6.133258 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394160 7.165926 4.506789 5.344426 4.653172 43 H 6.815872 5.598952 6.650993 8.332536 9.348848 44 H 7.244241 8.325866 3.662454 4.640441 7.107580 45 H 8.027121 6.782332 7.417442 9.289707 11.168835 46 H 5.484318 4.851061 4.469541 6.040015 9.508671 47 H 9.750160 8.557829 8.798257 10.735758 13.276472 48 H 7.809744 7.143748 6.524855 8.104718 11.935975 41 42 43 44 45 41 H 0.000000 42 H 6.217645 0.000000 43 H 10.473572 7.597246 0.000000 44 H 5.767293 4.166342 9.282224 0.000000 45 H 11.639326 9.143335 2.246279 10.010429 0.000000 46 H 8.494865 8.088668 4.796007 7.561215 4.296996 47 H 13.190811 11.066139 4.697558 11.211896 2.451821 48 H 10.536362 10.233299 6.345079 9.105600 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623245 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3873894885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2053 78. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000002923 -0.000001875 2 9 0.000000322 -0.000002224 -0.000000736 3 9 -0.000000098 0.000001167 -0.000000192 4 8 -0.000000154 0.000001362 0.000000605 5 7 -0.000000080 -0.000001099 0.000002765 6 7 0.000000033 -0.000000278 -0.000001241 7 7 -0.000000109 0.000000286 0.000003387 8 7 -0.000000124 -0.000001262 0.000004854 9 7 -0.000000253 0.000002460 -0.000000057 10 6 -0.000000060 0.000000104 0.000000010 11 6 0.000000208 -0.000000457 -0.000001492 12 6 0.000000120 -0.000001339 0.000001197 13 6 -0.000000041 0.000000299 0.000000100 14 6 0.000000038 0.000001034 -0.000002653 15 6 0.000000216 -0.000000891 -0.000001607 16 6 0.000000122 -0.000000794 -0.000000427 17 6 -0.000000242 0.000001778 0.000000303 18 6 0.000000241 -0.000000977 -0.000001467 19 6 0.000000159 -0.000000573 -0.000000402 20 6 -0.000000222 0.000002091 0.000000231 21 6 -0.000000090 -0.000001610 0.000003480 22 6 0.000000403 -0.000002525 -0.000001696 23 6 -0.000000201 0.000000864 -0.000000136 24 6 0.000000087 -0.000000293 -0.000001109 25 6 -0.000000382 0.000000203 0.000004861 26 6 0.000000149 -0.000001139 -0.000001142 27 6 -0.000000089 0.000001213 -0.000000641 28 6 0.000000159 -0.000000410 -0.000000872 29 6 -0.000000277 0.000001937 -0.000000451 30 6 -0.000000117 0.000001128 -0.000000561 31 6 -0.000000224 0.000001873 -0.000000209 32 1 0.000000267 -0.000001261 -0.000001992 33 1 0.000000106 -0.000001403 0.000001331 34 1 0.000000227 -0.000002357 0.000000787 35 1 -0.000000109 0.000001907 -0.000002243 36 1 -0.000000010 0.000001432 -0.000002694 37 1 0.000000132 0.000000676 -0.000003796 38 1 -0.000000273 0.000001393 0.000001692 39 1 -0.000000354 0.000002686 0.000000609 40 1 0.000000205 -0.000001484 -0.000000774 41 1 -0.000000420 0.000003199 0.000000496 42 1 0.000000183 -0.000002925 0.000003121 43 1 0.000000546 -0.000003468 -0.000001811 44 1 -0.000000428 0.000000986 0.000005644 45 1 0.000000352 -0.000002330 -0.000001480 46 1 -0.000000174 0.000001857 -0.000000614 47 1 0.000000196 -0.000001061 -0.000000986 48 1 -0.000000355 0.000003148 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 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 0.000000169 RMS 0.000000037 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 43 DE= 8.46D-11 DEPred=-9.83D-12 R=-8.60D+00 Trust test=-8.60D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00033 0.00175 0.00268 0.00350 0.00477 Eigenvalues --- 0.00544 0.00995 0.01236 0.01471 0.01506 Eigenvalues --- 0.01806 0.01918 0.01934 0.01958 0.02073 Eigenvalues --- 0.02124 0.02144 0.02151 0.02174 0.02186 Eigenvalues --- 0.02199 0.02205 0.02210 0.02218 0.02239 Eigenvalues --- 0.02254 0.02269 0.02277 0.02288 0.02479 Eigenvalues --- 0.02520 0.02850 0.02997 0.03836 0.04733 Eigenvalues --- 0.04873 0.04940 0.05394 0.05464 0.05617 Eigenvalues --- 0.05700 0.05887 0.06051 0.06314 0.06983 Eigenvalues --- 0.07032 0.08101 0.09011 0.09337 0.12248 Eigenvalues --- 0.13740 0.14908 0.15316 0.15673 0.15989 Eigenvalues --- 0.15997 0.16006 0.16007 0.16018 0.16027 Eigenvalues --- 0.16054 0.16123 0.16185 0.16518 0.16729 Eigenvalues --- 0.17651 0.18651 0.20221 0.21870 0.22078 Eigenvalues --- 0.22553 0.22776 0.23303 0.23942 0.24074 Eigenvalues --- 0.24242 0.24338 0.24547 0.24706 0.24940 Eigenvalues --- 0.25011 0.25115 0.25886 0.26485 0.26654 Eigenvalues --- 0.27746 0.28190 0.29395 0.29637 0.30909 Eigenvalues --- 0.32098 0.33101 0.33916 0.34439 0.34465 Eigenvalues --- 0.34516 0.34576 0.34816 0.35162 0.35270 Eigenvalues --- 0.35407 0.35426 0.35458 0.35504 0.35527 Eigenvalues --- 0.35574 0.35658 0.35861 0.35994 0.36248 Eigenvalues --- 0.36736 0.41143 0.41870 0.42376 0.42649 Eigenvalues --- 0.42853 0.43903 0.44947 0.45431 0.46138 Eigenvalues --- 0.46601 0.47101 0.47528 0.47655 0.47746 Eigenvalues --- 0.48413 0.48855 0.49660 0.50582 0.52365 Eigenvalues --- 0.53193 0.54624 0.55910 0.57115 0.61599 Eigenvalues --- 0.63951 0.65456 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.21437021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27410 0.72590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 -0.00000 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-3.13860 D78 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D87 -3.14014 0.00000 0.00001 -0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11933 -0.00000 -0.00003 -0.00001 -0.00004 -3.11937 D90 0.02251 -0.00000 -0.00003 -0.00001 -0.00004 0.02247 D91 0.02108 -0.00000 -0.00003 -0.00001 -0.00004 0.02104 D92 -3.12027 -0.00000 -0.00004 -0.00001 -0.00004 -3.12032 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00001 -0.00000 -0.00001 0.00193 D103 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D106 0.00080 0.00000 0.00000 -0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.939049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701254 2.561135 2 9 0 -3.564272 -1.136554 1.728033 3 9 0 -6.998703 -1.092961 -1.444072 4 8 0 -0.864837 0.296935 -1.249652 5 7 0 -2.136026 2.031914 0.742848 6 7 0 1.551057 -1.019860 0.226879 7 7 0 -1.834009 2.740199 -0.365494 8 7 0 -3.515836 3.729765 0.760031 9 7 0 8.659854 0.910555 -1.678146 10 6 0 -1.554994 -0.206814 -0.135057 11 6 0 -0.884042 -1.560004 0.254995 12 6 0 -1.434363 0.798744 1.032762 13 6 0 -3.029969 -0.450542 -0.476199 14 6 0 -0.801521 -2.504270 -0.945468 15 6 0 0.479772 -1.381623 0.865114 16 6 0 -3.962329 -0.899195 0.459715 17 6 0 -3.507841 -0.231892 -1.769787 18 6 0 2.651013 -0.965479 1.052711 19 6 0 -5.296969 -1.122621 0.166490 20 6 0 -4.838920 -0.442213 -2.115260 21 6 0 -3.140271 2.632364 1.397645 22 6 0 2.402192 -1.304170 2.359763 23 6 0 -5.712399 -0.884568 -1.134740 24 6 0 3.947890 -0.566657 0.487971 25 6 0 -2.691335 3.746105 -0.312059 26 6 0 5.110697 -0.517376 1.271343 27 6 0 4.034026 -0.224380 -0.869248 28 6 0 6.322845 -0.138515 0.720287 29 6 0 5.241314 0.155996 -1.432130 30 6 0 6.395153 0.201124 -0.638439 31 6 0 7.643583 0.592229 -1.211619 32 1 0 -1.525267 -2.012120 1.017882 33 1 0 -0.377232 1.029852 1.187190 34 1 0 -1.850596 0.392110 1.954381 35 1 0 -0.146632 -2.086564 -1.711582 36 1 0 -1.792517 -2.664859 -1.377639 37 1 0 -0.401238 -3.472215 -0.633130 38 1 0 -1.066727 1.250779 -1.305422 39 1 0 -2.801726 0.106019 -2.519872 40 1 0 -5.983993 -1.469812 0.928920 41 1 0 -5.197453 -0.269355 -3.123672 42 1 0 -3.552932 2.246178 2.319369 43 1 0 3.084806 -1.343961 3.196538 44 1 0 -2.712752 4.514239 -1.073034 45 1 0 5.075763 -0.777989 2.323890 46 1 0 3.135972 -0.261142 -1.475354 47 1 0 7.215819 -0.104268 1.335108 48 1 0 5.296890 0.418941 -2.483153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744384 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057237 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711821 3.122601 4.813952 7 N 5.913726 4.733485 6.521542 2.773188 1.349557 8 N 7.137429 4.961898 6.344062 4.780266 2.187891 9 N 9.346041 12.853870 15.787948 9.554050 11.120688 10 C 3.849521 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655163 2.960624 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080570 6.375380 2.818384 5.020786 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222210 1.350340 3.589083 3.734585 3.465104 17 C 6.249055 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254206 9.968310 4.388139 5.656512 19 C 6.530153 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133879 4.647119 21 C 5.939130 3.807056 6.069671 4.200001 1.340823 22 C 1.710497 6.002156 10.143500 5.124928 5.859974 23 C 7.489829 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635124 11.128238 5.189168 6.620542 25 C 7.055229 5.363241 6.576582 4.013969 2.087977 26 C 4.698414 8.709020 12.423459 6.536476 7.700206 27 C 4.972846 8.081588 11.081785 4.941187 6.764559 28 C 6.072904 9.988329 13.529932 7.465457 8.732913 29 C 6.289797 9.444345 12.303578 6.110502 7.916738 30 C 6.761410 10.323746 13.480322 7.286303 8.834069 31 C 8.185730 11.715215 14.740774 8.513627 10.076378 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258649 3.891408 7.434633 2.590970 2.072421 34 H 3.393645 2.307538 6.344913 3.353597 2.058699 35 H 4.382886 4.941026 6.928902 2.531850 5.190740 36 H 4.786460 3.888448 5.438717 3.106316 5.164702 37 H 3.829686 4.586414 7.060101 3.847274 5.932811 38 H 5.193037 4.597710 6.379708 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846761 40 H 6.933482 2.569959 2.608207 5.837237 5.206108 41 H 8.351488 5.192143 2.596899 4.754387 5.442256 42 H 5.844787 3.434047 6.098088 4.874763 2.130481 43 H 2.445334 6.812472 11.102947 6.169346 6.683878 44 H 7.989664 6.364159 7.067371 4.607780 3.129213 45 H 4.428912 8.667977 12.652647 7.015440 7.899694 46 H 4.904783 7.478055 10.168802 4.045845 6.162183 47 H 6.771399 10.836529 14.517368 8.493465 9.610986 48 H 7.113952 9.933471 12.431700 6.285164 8.261781 6 7 8 9 10 6 N 0.000000 7 N 5.093881 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608589 10.732745 12.733424 0.000000 10 C 3.231036 2.969148 4.488066 10.390994 0.000000 11 C 2.494445 4.447381 5.929845 10.046226 1.559949 12 C 3.587409 2.425714 3.605245 10.452500 1.545800 13 C 4.669501 3.409311 4.386262 11.830014 1.533405 14 C 3.018691 5.376510 7.009952 10.085409 2.550058 15 C 1.298410 4.884404 6.488622 8.867695 2.553584 16 C 5.519620 4.296034 4.660130 12.929237 2.574570 17 C 5.495455 3.688777 4.700507 12.221555 2.546877 18 C 1.376538 5.988220 7.756353 6.861724 4.435860 19 C 6.849064 5.215024 5.202919 14.224255 3.864196 20 C 6.830162 4.713695 5.236721 13.573429 3.841977 21 C 6.059537 2.196954 1.323589 12.315359 3.594887 22 C 2.313969 6.459825 7.932382 7.769689 4.804959 23 C 7.391218 5.364009 5.450424 14.494117 4.329288 24 C 2.453236 6.715211 8.616290 5.392293 5.549719 25 C 6.403341 1.322766 1.352570 11.779476 4.116816 26 C 3.743585 7.843466 9.628951 4.830630 6.819519 27 C 2.828324 6.593658 8.676994 4.831220 5.637063 28 C 4.877517 8.717808 10.571888 3.509223 7.924432 29 C 4.213424 7.607629 9.709020 3.509460 6.928479 30 C 5.069994 8.616293 10.612951 2.590976 7.976505 31 C 6.464284 9.754714 11.758578 1.162664 9.295766 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973519 2.730992 4.162070 9.481208 2.159815 34 H 4.068067 3.300852 3.916559 11.132548 2.193591 35 H 2.788841 5.287422 7.161710 9.302582 2.828847 36 H 4.057092 5.499165 6.959215 11.051062 2.764492 37 H 3.250403 6.381110 7.969325 10.119493 3.498868 38 H 3.789003 1.921083 4.050877 9.739664 1.932029 39 H 5.268679 3.537899 4.939560 11.520574 2.709161 40 H 7.581049 6.051618 5.758118 15.063373 4.726864 41 H 7.571779 5.289397 5.822709 13.982371 4.712032 42 H 6.410634 3.226026 2.152659 12.919604 4.004139 43 H 3.358020 7.318687 8.674545 7.741224 5.824120 44 H 7.106061 2.102384 2.149528 11.945245 4.950611 45 H 4.108468 8.207033 9.827567 5.631446 7.095040 46 H 2.446468 5.911053 8.072845 5.650423 4.878986 47 H 5.844313 9.637553 11.410475 3.492106 8.893765 48 H 4.842075 7.792461 9.957105 3.492742 7.270037 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570427 3.635355 1.396259 3.628688 4.915856 18 C 3.672387 4.450076 5.905614 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832646 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896139 2.530894 3.609400 6.111051 5.431426 22 C 3.910861 4.571906 6.187061 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174551 6.526060 24 C 4.938480 5.579405 7.045113 5.325974 3.582492 25 C 5.634062 3.474977 4.213486 6.560473 6.142903 26 C 6.169029 6.680337 8.326392 6.619389 4.728362 27 C 5.218735 5.879430 7.078535 5.346608 4.120673 28 C 7.360458 7.819870 9.434196 7.689481 5.975600 29 C 6.581111 7.145172 8.348401 6.620400 5.505804 30 C 7.542312 8.028162 9.449016 7.694513 6.305354 31 C 8.916470 9.353555 10.749554 8.998828 7.715510 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124619 35 H 2.165285 4.185054 3.537848 1.091004 2.743845 36 H 2.170605 4.234956 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726980 3.781573 3.745988 39 H 3.762052 3.869207 2.130366 3.645982 4.943627 40 H 5.145077 5.084906 3.426300 5.607268 6.464681 41 H 5.629092 5.707681 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919310 6.387189 5.615915 43 H 4.944806 5.449404 7.188718 5.797075 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821645 8.581993 6.943430 4.859582 46 H 4.565267 5.319959 6.249241 4.562483 3.713310 47 H 8.300214 8.702441 10.410422 8.674028 6.872180 48 H 7.043976 7.603662 8.609323 6.935435 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814406 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745317 4.286221 6.826597 4.501889 4.967789 22 C 6.654420 7.289132 1.372956 8.007527 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917256 7.797273 1.469653 9.267139 9.165169 25 C 4.877486 4.314639 7.252745 5.542818 5.040403 26 C 9.117254 9.143804 2.509709 10.483632 10.510452 27 C 8.134077 7.595445 2.481104 9.431175 8.962654 28 C 10.316556 10.141576 3.778455 11.674555 11.520310 29 C 9.455133 8.764256 3.760558 10.735262 10.121049 30 C 10.473494 9.976810 4.270777 11.794318 11.348977 31 C 11.820105 11.195757 5.699070 13.126225 12.557847 32 H 2.736682 3.856282 4.305575 3.967596 4.823017 33 H 4.135622 4.487363 3.629008 5.466149 5.742806 34 H 2.891524 4.123744 4.787540 4.167548 5.117436 35 H 4.547958 3.839391 4.089616 5.566176 4.988428 36 H 3.346868 3.002573 5.342233 4.128440 3.842501 37 H 4.527264 4.630623 4.294418 5.488914 5.574105 38 H 4.015297 2.893611 4.928913 5.068974 4.213253 39 H 3.351924 1.084164 6.606348 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676859 4.781638 7.099866 4.361807 5.342953 43 H 7.572987 8.328510 2.219779 8.915400 9.581951 44 H 5.763335 4.862447 7.957140 6.323669 5.493017 45 H 9.229136 9.525475 2.744169 10.600317 10.868291 46 H 7.384950 6.650399 2.668780 8.634367 8.002573 47 H 11.240516 11.164835 4.653910 12.608433 12.543364 48 H 9.804647 8.857526 4.628133 11.028458 10.178978 21 22 23 24 25 21 C 0.000000 22 C 6.865920 0.000000 23 C 5.039606 8.845010 0.000000 24 C 7.829640 2.537068 9.800787 0.000000 25 C 2.089270 7.654275 5.589881 7.957341 0.000000 26 C 8.832626 3.023194 11.093397 1.402932 9.030843 27 C 8.048001 3.775624 9.772365 1.402361 7.829795 28 C 9.883681 4.406603 12.200197 2.424394 9.869724 29 C 9.186457 4.956929 11.007044 2.425275 8.778973 30 C 10.048924 5.215253 12.166258 2.801318 9.758980 31 C 11.281042 6.619915 13.437599 4.229629 10.842817 32 H 4.931906 4.210317 4.841201 5.685562 6.023754 33 H 3.201050 3.814155 6.125388 4.663092 3.870511 34 H 2.644231 4.596510 5.107455 6.057395 4.134354 35 H 6.395111 4.866671 5.723225 4.890118 6.515689 36 H 6.130189 5.780591 4.312065 6.390245 6.560777 37 H 6.992299 4.638648 5.929246 5.349211 7.579696 38 H 3.676266 5.656389 5.115770 5.627230 3.138913 39 H 4.673754 7.271880 3.372220 7.420036 4.258738 40 H 5.013413 8.508986 2.162167 9.982606 6.291854 41 H 5.752763 9.428335 2.144646 9.837157 5.505426 42 H 1.081205 6.933260 5.137679 8.217566 3.149055 43 H 7.602550 1.080620 9.816406 2.947109 8.460664 44 H 3.135041 8.473525 6.176472 8.521525 1.081467 45 H 8.943805 2.725094 11.329515 2.165031 9.367149 46 H 7.484499 4.041592 8.876843 2.146438 7.167203 47 H 10.711753 5.065638 13.185136 3.407463 10.755939 48 H 9.547017 5.899341 11.167891 3.408633 8.921627 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137019 8.074144 7.515976 8.388974 33 H 5.702486 5.026055 6.817192 6.260393 7.062925 34 H 7.053602 6.556044 8.283097 7.862531 8.645899 35 H 6.244973 4.653509 7.180738 5.842698 7.012852 36 H 7.699555 6.337429 8.754588 7.578586 8.706217 37 H 6.537547 5.502340 7.626178 6.755790 7.725567 38 H 6.922907 5.327666 7.787131 6.403591 7.564806 39 H 8.795929 7.039974 9.685878 8.116414 9.387834 40 H 11.140760 10.254034 12.380393 11.585565 12.589357 41 H 11.208729 9.502876 12.145386 10.583482 11.865338 42 H 9.153909 8.592605 10.284687 9.786795 10.578056 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592684 8.247124 10.320181 9.076916 10.086911 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383273 3.255802 0.000000 34 H 10.010147 2.600614 1.779354 0.000000 35 H 8.253080 3.058782 4.262406 4.742004 0.000000 36 H 9.983795 2.497201 4.715111 4.522255 1.776199 37 H 9.031805 2.474098 4.856208 4.871228 1.774236 38 H 8.735673 4.031688 2.595637 3.460937 3.485598 39 H 10.538141 4.316430 4.524816 4.583170 3.536988 40 H 13.947930 4.492466 6.144168 4.647935 6.436414 41 H 13.011167 5.802987 6.595908 6.117647 5.550409 42 H 11.856026 4.892688 3.584181 2.543370 6.828184 43 H 6.630469 5.142543 4.653834 5.377275 5.923115 44 H 11.074974 6.955244 4.764895 5.186570 7.110788 45 H 4.579412 6.841223 5.856238 7.034211 6.728358 46 H 4.595253 5.568599 4.593300 6.087338 3.763437 47 H 2.674679 8.952491 7.678706 9.101086 8.210815 48 H 2.674657 8.044198 6.785300 8.413025 6.041921 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816796 0.000000 39 H 3.162431 4.703818 2.407402 0.000000 40 H 4.931209 6.133251 6.047595 4.950175 0.000000 41 H 4.514494 6.282101 4.762325 2.498997 4.299214 42 H 6.394155 7.165923 4.506789 5.344422 4.653170 43 H 6.815875 5.598958 6.650981 8.332530 9.348853 44 H 7.244244 8.325867 3.662455 4.640437 7.107581 45 H 8.027133 6.782357 7.417411 9.289690 11.168830 46 H 5.484288 4.850999 4.469615 6.040040 9.508690 47 H 9.750166 8.557838 8.798245 10.735749 13.276473 48 H 7.809717 7.143693 6.524924 8.104743 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217640 0.000000 43 H 10.473569 7.597242 0.000000 44 H 5.767289 4.166342 9.282211 0.000000 45 H 11.639313 9.143303 2.246274 10.010382 0.000000 46 H 8.494880 8.088758 4.796008 7.561329 4.296996 47 H 13.190803 11.066136 4.697555 11.211881 2.451821 48 H 10.536378 10.233395 6.345079 9.105728 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760338 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3867640845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3516 230. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000002891 -0.000001947 2 9 0.000000300 -0.000002223 -0.000000743 3 9 -0.000000102 0.000001163 -0.000000183 4 8 -0.000000154 0.000001335 0.000000557 5 7 0.000000046 -0.000001091 0.000002651 6 7 0.000000105 -0.000000209 -0.000001255 7 7 -0.000000208 0.000000291 0.000003447 8 7 -0.000000102 -0.000001111 0.000004721 9 7 -0.000000277 0.000002485 -0.000000039 10 6 0.000000017 0.000000060 0.000000054 11 6 0.000000178 -0.000000420 -0.000001502 12 6 0.000000077 -0.000001256 0.000001180 13 6 -0.000000046 0.000000325 -0.000000018 14 6 0.000000032 0.000000983 -0.000002661 15 6 0.000000202 -0.000000951 -0.000001503 16 6 0.000000063 -0.000000846 -0.000000277 17 6 -0.000000279 0.000001773 0.000000252 18 6 0.000000166 -0.000001017 -0.000001370 19 6 0.000000143 -0.000000555 -0.000000423 20 6 -0.000000283 0.000002060 0.000000286 21 6 -0.000000059 -0.000001728 0.000003551 22 6 0.000000424 -0.000002552 -0.000001715 23 6 -0.000000103 0.000000914 -0.000000211 24 6 0.000000099 -0.000000319 -0.000001050 25 6 -0.000000370 0.000000143 0.000004888 26 6 0.000000244 -0.000001132 -0.000001170 27 6 -0.000000098 0.000001265 -0.000000751 28 6 0.000000095 -0.000000444 -0.000000893 29 6 -0.000000203 0.000001969 -0.000000396 30 6 -0.000000074 0.000001140 -0.000000562 31 6 -0.000000275 0.000001835 -0.000000203 32 1 0.000000272 -0.000001272 -0.000001989 33 1 0.000000101 -0.000001399 0.000001336 34 1 0.000000216 -0.000002386 0.000000824 35 1 -0.000000091 0.000001929 -0.000002258 36 1 -0.000000017 0.000001439 -0.000002689 37 1 0.000000129 0.000000684 -0.000003796 38 1 -0.000000275 0.000001413 0.000001692 39 1 -0.000000334 0.000002672 0.000000623 40 1 0.000000209 -0.000001481 -0.000000759 41 1 -0.000000408 0.000003194 0.000000510 42 1 0.000000142 -0.000002917 0.000003190 43 1 0.000000513 -0.000003468 -0.000001845 44 1 -0.000000435 0.000000982 0.000005652 45 1 0.000000382 -0.000002348 -0.000001475 46 1 -0.000000186 0.000001871 -0.000000607 47 1 0.000000183 -0.000001079 -0.000000988 48 1 -0.000000376 0.000003171 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 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 0.000000024 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 44 DE= -6.96D-11 DEPred=-1.94D-11 R= 3.59D+00 Trust test= 3.59D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00060 0.00181 0.00272 0.00332 0.00476 Eigenvalues --- 0.00541 0.00992 0.01232 0.01465 0.01509 Eigenvalues --- 0.01802 0.01909 0.01930 0.01951 0.02071 Eigenvalues --- 0.02115 0.02141 0.02150 0.02173 0.02186 Eigenvalues --- 0.02199 0.02203 0.02210 0.02218 0.02239 Eigenvalues --- 0.02253 0.02269 0.02277 0.02288 0.02477 Eigenvalues --- 0.02519 0.02819 0.02962 0.03833 0.04609 Eigenvalues --- 0.04802 0.04937 0.05397 0.05454 0.05615 Eigenvalues --- 0.05692 0.05868 0.06034 0.06257 0.06995 Eigenvalues --- 0.07005 0.08106 0.08949 0.09332 0.12177 Eigenvalues --- 0.13683 0.14361 0.15113 0.15539 0.15987 Eigenvalues --- 0.15996 0.16005 0.16006 0.16015 0.16026 Eigenvalues --- 0.16049 0.16105 0.16184 0.16503 0.16742 Eigenvalues --- 0.17608 0.18559 0.20080 0.21845 0.22053 Eigenvalues --- 0.22536 0.22773 0.23284 0.23742 0.24001 Eigenvalues --- 0.24237 0.24309 0.24537 0.24692 0.24919 Eigenvalues --- 0.25006 0.25075 0.25873 0.26350 0.26626 Eigenvalues --- 0.27483 0.28217 0.29396 0.29561 0.30860 Eigenvalues --- 0.32000 0.33079 0.33867 0.34438 0.34457 Eigenvalues --- 0.34509 0.34547 0.34805 0.35151 0.35266 Eigenvalues --- 0.35405 0.35427 0.35457 0.35494 0.35526 Eigenvalues --- 0.35572 0.35646 0.35868 0.35962 0.36137 Eigenvalues --- 0.36509 0.40990 0.41782 0.42376 0.42507 Eigenvalues --- 0.42805 0.43480 0.44983 0.45423 0.45968 Eigenvalues --- 0.46526 0.46990 0.47523 0.47635 0.47718 Eigenvalues --- 0.48428 0.48848 0.49655 0.49965 0.52399 Eigenvalues --- 0.53204 0.54457 0.55908 0.57114 0.61586 Eigenvalues --- 0.63904 0.65243 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.13454774D-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: 0.59004 0.40996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 -0.00000 1.92040 A19 1.90043 0.00000 -0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.541461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701228 2.561145 2 9 0 -3.564276 -1.136559 1.728029 3 9 0 -6.998695 -1.092974 -1.444088 4 8 0 -0.864834 0.296943 -1.249643 5 7 0 -2.136038 2.031916 0.742852 6 7 0 1.551060 -1.019857 0.226884 7 7 0 -1.834015 2.740205 -0.365486 8 7 0 -3.515857 3.729760 0.760026 9 7 0 8.659858 0.910532 -1.678162 10 6 0 -1.554994 -0.206809 -0.135051 11 6 0 -0.884039 -1.559998 0.255003 12 6 0 -1.434372 0.798749 1.032769 13 6 0 -3.029967 -0.450541 -0.476199 14 6 0 -0.801516 -2.504265 -0.945459 15 6 0 0.479774 -1.381612 0.865122 16 6 0 -3.962329 -0.899200 0.459711 17 6 0 -3.507836 -0.231891 -1.769788 18 6 0 2.651016 -0.965471 1.052715 19 6 0 -5.296968 -1.122630 0.166480 20 6 0 -4.838913 -0.442216 -2.115267 21 6 0 -3.140291 2.632360 1.397642 22 6 0 2.402194 -1.304148 2.359770 23 6 0 -5.712393 -0.884577 -1.134751 24 6 0 3.947894 -0.566656 0.487971 25 6 0 -2.691347 3.746106 -0.312057 26 6 0 5.110707 -0.517399 1.271334 27 6 0 4.034023 -0.224363 -0.869244 28 6 0 6.322855 -0.138545 0.720275 29 6 0 5.241311 0.156006 -1.432130 30 6 0 6.395157 0.201111 -0.638448 31 6 0 7.643587 0.592210 -1.211631 32 1 0 -1.525263 -2.012113 1.017891 33 1 0 -0.377242 1.029861 1.187202 34 1 0 -1.850608 0.392112 1.954386 35 1 0 -0.146627 -2.086558 -1.711573 36 1 0 -1.792512 -2.664856 -1.377630 37 1 0 -0.401232 -3.472209 -0.633119 38 1 0 -1.066725 1.250786 -1.305413 39 1 0 -2.801719 0.106025 -2.519871 40 1 0 -5.983993 -1.469826 0.928907 41 1 0 -5.197443 -0.269357 -3.123680 42 1 0 -3.552958 2.246171 2.319362 43 1 0 3.084808 -1.343931 3.196546 44 1 0 -2.712761 4.514241 -1.073031 45 1 0 5.075779 -0.778029 2.323878 46 1 0 3.135965 -0.261107 -1.475344 47 1 0 7.215834 -0.104318 1.335089 48 1 0 5.296883 0.418965 -2.483150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057229 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122601 4.813963 7 N 5.913715 4.733488 6.521546 2.773188 1.349557 8 N 7.137422 4.961898 6.344056 4.780264 2.187891 9 N 9.346041 12.853878 15.787943 9.554050 11.120710 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390096 3.835016 12 C 3.655156 2.960624 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917956 4.080564 6.375375 2.818387 5.020785 15 C 1.747005 4.142342 7.832194 3.016247 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249055 3.613356 3.610214 2.745119 3.649659 18 C 2.535363 6.254213 9.968310 4.388136 5.656521 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133880 4.647118 21 C 5.939125 3.807056 6.069665 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124922 5.859975 23 C 7.489832 3.587954 1.339288 4.990794 4.982132 24 C 3.975881 7.635131 11.128238 5.189167 6.620557 25 C 7.055220 5.363243 6.576583 4.013969 2.087977 26 C 4.698415 8.709033 12.423463 6.536479 7.700235 27 C 4.972846 8.081589 11.081778 4.941180 6.764563 28 C 6.072905 9.988341 13.529934 7.465460 8.732943 29 C 6.289797 9.444348 12.303571 6.110497 7.916746 30 C 6.761411 10.323753 13.480319 7.286303 8.834089 31 C 8.185730 11.715222 14.740770 8.513627 10.076399 32 H 2.767326 2.329907 6.071624 3.302971 4.099130 33 H 3.258638 3.891408 7.434632 2.590971 2.072421 34 H 3.393642 2.307538 6.344912 3.353597 2.058699 35 H 4.382889 4.941021 6.928896 2.531853 5.190741 36 H 4.786463 3.888439 5.438711 3.106320 5.164700 37 H 3.829693 4.586408 7.060096 3.847276 5.932811 38 H 5.193027 4.597711 6.379711 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324103 3.846758 40 H 6.933488 2.569960 2.608207 5.837238 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844785 3.434045 6.098078 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169338 6.683876 44 H 7.989653 6.364162 7.067374 4.607779 3.129213 45 H 4.428914 8.667995 12.652655 7.015447 7.899731 46 H 4.904782 7.478051 10.168791 4.045831 6.162172 47 H 6.771400 10.836545 14.517373 8.493471 9.611023 48 H 7.113952 9.933470 12.431688 6.285156 8.261781 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965396 2.252685 0.000000 9 N 7.608588 10.732763 12.733454 0.000000 10 C 3.231040 2.969148 4.488064 10.390999 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587420 2.425713 3.605245 10.452518 1.545800 13 C 4.669503 3.409314 4.386258 11.830015 1.533406 14 C 3.018687 5.376512 7.009950 10.085400 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296037 4.660128 12.929240 2.574570 17 C 5.495454 3.688779 4.700500 12.221551 2.546878 18 C 1.376538 5.988224 7.756363 6.861724 4.435862 19 C 6.849065 5.215028 5.202917 14.224255 3.864196 20 C 6.830160 4.713697 5.236714 13.573423 3.841978 21 C 6.059550 2.196954 1.323589 12.315388 3.594885 22 C 2.313969 6.459820 7.932385 7.769689 4.804958 23 C 7.391218 5.364012 5.450418 14.494113 4.329288 24 C 2.453236 6.715220 8.616308 5.392293 5.549722 25 C 6.403349 1.322766 1.352570 11.779499 4.116815 26 C 3.743584 7.843489 9.628987 4.830630 6.819527 27 C 2.828323 6.593657 8.676998 4.831220 5.637062 28 C 4.877517 8.717833 10.571926 3.509223 7.924440 29 C 4.213423 7.607631 9.709029 3.509459 6.928479 30 C 5.069993 8.616309 10.612977 2.590976 7.976510 31 C 6.464283 9.754731 11.758607 1.162664 9.295770 32 H 3.327767 4.959192 6.082603 10.933767 2.142261 33 H 2.973533 2.730990 4.162071 9.481231 2.159816 34 H 4.068079 3.300852 3.916560 11.132568 2.193591 35 H 2.788836 5.287425 7.161708 9.302572 2.828847 36 H 4.057088 5.499167 6.959210 11.051053 2.764492 37 H 3.250397 6.381111 7.969322 10.119480 3.498868 38 H 3.789004 1.921084 4.050875 9.739669 1.932029 39 H 5.268677 3.537899 4.939552 11.520567 2.709161 40 H 7.581051 6.051622 5.758117 15.063376 4.726865 41 H 7.571778 5.289399 5.822701 13.982362 4.712032 42 H 6.410648 3.226026 2.152659 12.919637 4.004137 43 H 3.358020 7.318679 8.674546 7.741225 5.824118 44 H 7.106067 2.102384 2.149528 11.945266 4.950610 45 H 4.108468 8.207064 9.827614 5.631446 7.095053 46 H 2.446467 5.911037 8.072833 5.650422 4.878978 47 H 5.844313 9.637585 11.410523 3.492107 8.893776 48 H 4.842074 7.792456 9.957105 3.492742 7.270033 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486575 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450086 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431429 22 C 3.910861 4.571908 6.187062 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526060 24 C 4.938479 5.579419 7.045115 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142902 26 C 6.169029 6.680360 8.326399 6.619380 4.728363 27 C 5.218734 5.879435 7.078531 5.346607 4.120672 28 C 7.360457 7.819894 9.434202 7.689471 5.975600 29 C 6.581110 7.145180 8.348398 6.620397 5.505804 30 C 7.542311 8.028179 9.449018 7.694506 6.305354 31 C 8.916469 9.353573 10.749555 8.998820 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743844 36 H 2.170605 4.234955 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745984 39 H 3.762054 3.869206 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464683 41 H 5.629094 5.707681 3.426359 5.391069 7.026979 42 H 5.086416 2.870324 3.919303 6.387185 5.615919 43 H 4.944806 5.449403 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979240 45 H 6.356977 6.821675 8.582004 6.943418 4.859583 46 H 4.565265 5.319953 6.249231 4.562487 3.713309 47 H 8.300213 8.702470 10.410431 8.674016 6.872180 48 H 7.043974 7.603665 8.609316 6.935434 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286215 6.826610 4.501885 4.967782 22 C 6.654424 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917260 7.797272 1.469653 9.267142 9.165168 25 C 4.877488 4.314637 7.252751 5.542819 5.040401 26 C 9.117263 9.143807 2.509710 10.483639 10.510454 27 C 8.134075 7.595438 2.481104 9.431172 8.962646 28 C 10.316565 10.141578 3.778455 11.674562 11.520311 29 C 9.455132 8.764248 3.760558 10.735259 10.121040 30 C 10.473498 9.976807 4.270777 11.794319 11.348973 31 C 11.820109 11.195754 5.699069 13.126226 12.557841 32 H 2.736683 3.856286 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629019 5.466149 5.742805 34 H 2.891523 4.123743 4.787553 4.167547 5.117435 35 H 4.547953 3.839389 4.089612 5.566170 4.988424 36 H 3.346860 3.002573 5.342230 4.128431 3.842499 37 H 4.527259 4.630623 4.294414 5.488908 5.574104 38 H 4.015298 2.893613 4.928911 5.068976 4.213255 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781629 7.099882 4.361799 5.342942 43 H 7.572991 8.328509 2.219779 8.915404 9.581951 44 H 5.763337 4.862446 7.957144 6.323671 5.493017 45 H 9.229149 9.525482 2.744169 10.600329 10.868297 46 H 7.384943 6.650386 2.668780 8.634359 8.002560 47 H 11.240528 11.164839 4.653911 12.608442 12.543367 48 H 9.804642 8.857515 4.628133 11.028451 10.178965 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829660 2.537068 9.800787 0.000000 25 C 2.089270 7.654272 5.589881 7.957353 0.000000 26 C 8.832661 3.023195 11.093401 1.402932 9.030872 27 C 8.048008 3.775624 9.772359 1.402361 7.829795 28 C 9.883718 4.406604 12.200200 2.424394 9.869755 29 C 9.186468 4.956929 11.007038 2.425275 8.778977 30 C 10.048950 5.215254 12.166256 2.801318 9.758999 31 C 11.281070 6.619915 13.437596 4.229629 10.842839 32 H 4.931903 4.210317 4.841205 5.685561 6.023753 33 H 3.201052 3.814155 6.125388 4.663109 3.870510 34 H 2.644231 4.596516 5.107454 6.057411 4.134354 35 H 6.395110 4.866671 5.723219 4.890112 6.515690 36 H 6.130183 5.780592 4.312059 6.390240 6.560777 37 H 6.992296 4.638650 5.929241 5.349203 7.579695 38 H 3.676265 5.656382 5.115772 5.627231 3.138913 39 H 4.673746 7.271877 3.372220 7.420032 4.258734 40 H 5.013411 8.508992 2.162167 9.982610 6.291856 41 H 5.752755 9.428334 2.144646 9.837153 5.505424 42 H 1.081205 6.933270 5.137669 8.217589 3.149054 43 H 7.602553 1.080620 9.816409 2.947109 8.460658 44 H 3.135040 8.473520 6.176474 8.521535 1.081467 45 H 8.943851 2.725096 11.329524 2.165031 9.367187 46 H 7.484490 4.041591 8.876832 2.146438 7.167186 47 H 10.711800 5.065639 13.185142 3.407463 10.755979 48 H 9.547019 5.899341 11.167881 3.408633 8.921622 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515975 8.388973 33 H 5.702515 5.026063 6.817220 6.260404 7.062946 34 H 7.053628 6.556052 8.283123 7.862541 8.645918 35 H 6.244962 4.653507 7.180727 5.842693 7.012843 36 H 7.699546 6.337427 8.754578 7.578582 8.706209 37 H 6.537531 5.502340 7.626161 6.755787 7.725556 38 H 6.922916 5.327659 7.787140 6.403587 7.564810 39 H 8.795929 7.039964 9.685877 8.116404 9.387828 40 H 11.140769 10.254032 12.380402 11.585563 12.589360 41 H 11.208729 9.502866 12.145384 10.583471 11.865331 42 H 9.153948 8.592615 10.284728 9.786810 10.578086 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592711 8.247120 10.320209 9.076917 10.086928 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383295 3.255798 0.000000 34 H 10.010166 2.600610 1.779354 0.000000 35 H 8.253070 3.058782 4.262411 4.742005 0.000000 36 H 9.983786 2.497201 4.715112 4.522252 1.776199 37 H 9.031793 2.474098 4.856210 4.871227 1.774236 38 H 8.735677 4.031688 2.595635 3.460936 3.485601 39 H 10.538135 4.316434 4.524815 4.583168 3.536987 40 H 13.947932 4.492468 6.144168 4.647934 6.436407 41 H 13.011159 5.802991 6.595908 6.117646 5.550406 42 H 11.856058 4.892684 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653831 5.377280 5.923115 44 H 11.074993 6.955243 4.764893 5.186570 7.110790 45 H 4.579412 6.841222 5.856273 7.034244 6.728346 46 H 4.595253 5.568598 4.593296 6.087335 3.763440 47 H 2.674679 8.952490 7.678739 9.101118 8.210802 48 H 2.674657 8.044197 6.785306 8.413030 6.041919 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162435 4.703820 2.407403 0.000000 40 H 4.931199 6.133244 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762327 2.498997 4.299214 42 H 6.394146 7.165919 4.506787 5.344414 4.653163 43 H 6.815877 5.598962 6.650971 8.332526 9.348860 44 H 7.244244 8.325868 3.662454 4.640434 7.107585 45 H 8.027123 6.782336 7.417425 9.289695 11.168844 46 H 5.484290 4.851008 4.469598 6.040026 9.508683 47 H 9.750154 8.557817 8.798258 10.735750 13.276484 48 H 7.809715 7.143694 6.524914 8.104730 11.935989 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473568 7.597251 0.000000 44 H 5.767288 4.166342 9.282202 0.000000 45 H 11.639318 9.143353 2.246277 10.010418 0.000000 46 H 8.494866 8.088753 4.796007 7.561309 4.296996 47 H 13.190804 11.066186 4.697557 11.211919 2.451821 48 H 10.536363 10.233401 6.345079 9.105719 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865923079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2872 1202. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000002882 -0.000001949 2 9 0.000000283 -0.000002234 -0.000000711 3 9 -0.000000172 0.000001157 -0.000000209 4 8 -0.000000241 0.000001332 0.000000555 5 7 -0.000000057 -0.000001035 0.000002848 6 7 0.000000029 -0.000000126 -0.000001210 7 7 -0.000000253 0.000000294 0.000003463 8 7 -0.000000035 -0.000001161 0.000004844 9 7 -0.000000254 0.000002477 -0.000000031 10 6 -0.000000013 -0.000000052 0.000000106 11 6 0.000000112 -0.000000317 -0.000001567 12 6 0.000000096 -0.000001359 0.000001230 13 6 -0.000000033 0.000000343 0.000000001 14 6 0.000000032 0.000001028 -0.000002610 15 6 0.000000252 -0.000001025 -0.000001596 16 6 0.000000184 -0.000000788 -0.000000397 17 6 -0.000000173 0.000001754 0.000000375 18 6 0.000000227 -0.000001082 -0.000001394 19 6 0.000000046 -0.000000564 -0.000000494 20 6 -0.000000261 0.000002079 0.000000230 21 6 -0.000000006 -0.000001816 0.000003500 22 6 0.000000409 -0.000002565 -0.000001693 23 6 -0.000000053 0.000000896 -0.000000060 24 6 0.000000090 -0.000000320 -0.000001089 25 6 -0.000000392 0.000000260 0.000004693 26 6 0.000000194 -0.000001131 -0.000001185 27 6 -0.000000088 0.000001235 -0.000000683 28 6 0.000000121 -0.000000371 -0.000001064 29 6 -0.000000082 0.000001957 -0.000000359 30 6 -0.000000028 0.000001155 -0.000000556 31 6 -0.000000421 0.000001806 -0.000000172 32 1 0.000000266 -0.000001296 -0.000001990 33 1 0.000000082 -0.000001382 0.000001335 34 1 0.000000242 -0.000002366 0.000000813 35 1 -0.000000097 0.000001919 -0.000002257 36 1 -0.000000015 0.000001425 -0.000002693 37 1 0.000000151 0.000000670 -0.000003810 38 1 -0.000000261 0.000001396 0.000001658 39 1 -0.000000354 0.000002665 0.000000587 40 1 0.000000229 -0.000001473 -0.000000756 41 1 -0.000000404 0.000003202 0.000000501 42 1 0.000000186 -0.000002901 0.000003128 43 1 0.000000542 -0.000003463 -0.000001813 44 1 -0.000000447 0.000001032 0.000005615 45 1 0.000000336 -0.000002323 -0.000001431 46 1 -0.000000190 0.000001865 -0.000000618 47 1 0.000000156 -0.000001055 -0.000000976 48 1 -0.000000381 0.000003142 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000034 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 45 DE= 1.05D-11 DEPred=-4.54D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00175 0.00277 0.00342 0.00479 Eigenvalues --- 0.00539 0.00996 0.01238 0.01475 0.01505 Eigenvalues --- 0.01803 0.01907 0.01930 0.01952 0.02072 Eigenvalues --- 0.02119 0.02141 0.02152 0.02173 0.02187 Eigenvalues --- 0.02200 0.02205 0.02212 0.02218 0.02239 Eigenvalues --- 0.02255 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02519 0.02837 0.02956 0.03835 0.04731 Eigenvalues --- 0.04844 0.04942 0.05401 0.05458 0.05618 Eigenvalues --- 0.05700 0.05885 0.06042 0.06303 0.07014 Eigenvalues --- 0.07038 0.08106 0.09022 0.09329 0.12228 Eigenvalues --- 0.13679 0.14840 0.15263 0.15606 0.15988 Eigenvalues --- 0.15996 0.16006 0.16008 0.16017 0.16031 Eigenvalues --- 0.16058 0.16113 0.16184 0.16508 0.16728 Eigenvalues --- 0.17614 0.18648 0.20201 0.21840 0.22051 Eigenvalues --- 0.22534 0.22778 0.23301 0.23916 0.24068 Eigenvalues --- 0.24238 0.24316 0.24551 0.24722 0.24947 Eigenvalues --- 0.25013 0.25128 0.25890 0.26581 0.26651 Eigenvalues --- 0.27941 0.28216 0.29395 0.29705 0.30900 Eigenvalues --- 0.32099 0.33104 0.33935 0.34441 0.34465 Eigenvalues --- 0.34517 0.34580 0.34814 0.35173 0.35269 Eigenvalues --- 0.35406 0.35427 0.35460 0.35500 0.35529 Eigenvalues --- 0.35578 0.35668 0.35866 0.35994 0.36261 Eigenvalues --- 0.36822 0.40966 0.41795 0.42381 0.42584 Eigenvalues --- 0.42884 0.43989 0.44953 0.45445 0.46117 Eigenvalues --- 0.46637 0.47101 0.47535 0.47678 0.47746 Eigenvalues --- 0.48469 0.48843 0.49730 0.50681 0.52378 Eigenvalues --- 0.53212 0.54614 0.55941 0.57129 0.61578 Eigenvalues --- 0.63919 0.65660 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.59358835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48308 0.51692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.645014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701252 2.561137 2 9 0 -3.564273 -1.136553 1.728033 3 9 0 -6.998702 -1.092962 -1.444073 4 8 0 -0.864836 0.296934 -1.249652 5 7 0 -2.136026 2.031915 0.742846 6 7 0 1.551057 -1.019860 0.226881 7 7 0 -1.834008 2.740199 -0.365496 8 7 0 -3.515836 3.729765 0.760026 9 7 0 8.659852 0.910559 -1.678147 10 6 0 -1.554994 -0.206814 -0.135056 11 6 0 -0.884042 -1.560005 0.254997 12 6 0 -1.434363 0.798745 1.032762 13 6 0 -3.029968 -0.450542 -0.476198 14 6 0 -0.801521 -2.504272 -0.945465 15 6 0 0.479772 -1.381623 0.865116 16 6 0 -3.962329 -0.899195 0.459716 17 6 0 -3.507840 -0.231894 -1.769787 18 6 0 2.651013 -0.965479 1.052712 19 6 0 -5.296969 -1.122621 0.166490 20 6 0 -4.838919 -0.442214 -2.115260 21 6 0 -3.140272 2.632365 1.397641 22 6 0 2.402192 -1.304168 2.359765 23 6 0 -5.712398 -0.884569 -1.134741 24 6 0 3.947890 -0.566657 0.487972 25 6 0 -2.691334 3.746105 -0.312063 26 6 0 5.110699 -0.517387 1.271340 27 6 0 4.034022 -0.224369 -0.869244 28 6 0 6.322847 -0.138526 0.720283 29 6 0 5.241310 0.156008 -1.432127 30 6 0 6.395152 0.201125 -0.638440 31 6 0 7.643581 0.592231 -1.211619 32 1 0 -1.525267 -2.012119 1.017885 33 1 0 -0.377232 1.029853 1.187191 34 1 0 -1.850597 0.392111 1.954381 35 1 0 -0.146631 -2.086566 -1.711578 36 1 0 -1.792517 -2.664860 -1.377636 37 1 0 -0.401239 -3.472217 -0.633126 38 1 0 -1.066726 1.250777 -1.305423 39 1 0 -2.801725 0.106017 -2.519872 40 1 0 -5.983994 -1.469812 0.928920 41 1 0 -5.197452 -0.269357 -3.123673 42 1 0 -3.552934 2.246180 2.319365 43 1 0 3.084807 -1.343958 3.196540 44 1 0 -2.712750 4.514238 -1.073039 45 1 0 5.075769 -0.778011 2.323885 46 1 0 3.135967 -0.261122 -1.475348 47 1 0 7.215823 -0.104288 1.335102 48 1 0 5.296884 0.418962 -2.483148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057237 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711821 3.122601 4.813952 7 N 5.913726 4.733486 6.521543 2.773188 1.349557 8 N 7.137429 4.961898 6.344061 4.780266 2.187891 9 N 9.346041 12.853870 15.787945 9.554048 11.120685 10 C 3.849522 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655163 2.960624 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080570 6.375380 2.818384 5.020786 15 C 1.747005 4.142340 7.832193 3.016250 4.302277 16 C 5.222211 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254207 9.968310 4.388139 5.656513 19 C 6.530154 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133879 4.647119 21 C 5.939131 3.807057 6.069670 4.200001 1.340823 22 C 1.710497 6.002157 10.143501 5.124928 5.859975 23 C 7.489829 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635124 11.128238 5.189167 6.620542 25 C 7.055230 5.363242 6.576583 4.013969 2.087977 26 C 4.698414 8.709023 12.423460 6.536478 7.700213 27 C 4.972846 8.081586 11.081782 4.941182 6.764551 28 C 6.072905 9.988331 13.529932 7.465457 8.732918 29 C 6.289797 9.444343 12.303575 6.110497 7.916731 30 C 6.761410 10.323745 13.480320 7.286301 8.834067 31 C 8.185730 11.715214 14.740772 8.513625 10.076376 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258649 3.891408 7.434633 2.590971 2.072421 34 H 3.393647 2.307538 6.344913 3.353597 2.058699 35 H 4.382886 4.941025 6.928902 2.531850 5.190740 36 H 4.786460 3.888447 5.438717 3.106316 5.164701 37 H 3.829686 4.586413 7.060100 3.847275 5.932811 38 H 5.193037 4.597710 6.379709 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846761 40 H 6.933483 2.569960 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754387 5.442255 42 H 5.844789 3.434048 6.098086 4.874763 2.130481 43 H 2.445334 6.812473 11.102947 6.169346 6.683878 44 H 7.989663 6.364160 7.067372 4.607779 3.129213 45 H 4.428913 8.667982 12.652650 7.015444 7.899706 46 H 4.904783 7.478051 10.168798 4.045836 6.162168 47 H 6.771399 10.836532 14.517370 8.493467 9.610995 48 H 7.113952 9.933468 12.431695 6.285157 8.261768 6 7 8 9 10 6 N 0.000000 7 N 5.093881 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608588 10.732741 12.733420 0.000000 10 C 3.231036 2.969148 4.488066 10.390992 0.000000 11 C 2.494444 4.447381 5.929845 10.046225 1.559949 12 C 3.587409 2.425714 3.605246 10.452498 1.545800 13 C 4.669501 3.409312 4.386262 11.830012 1.533406 14 C 3.018691 5.376511 7.009952 10.085409 2.550058 15 C 1.298410 4.884403 6.488622 8.867694 2.553583 16 C 5.519620 4.296035 4.660130 12.929235 2.574570 17 C 5.495454 3.688778 4.700506 12.221552 2.546877 18 C 1.376538 5.988220 7.756353 6.861724 4.435860 19 C 6.849064 5.215025 5.202920 14.224253 3.864196 20 C 6.830161 4.713695 5.236720 13.573426 3.841978 21 C 6.059538 2.196954 1.323589 12.315357 3.594886 22 C 2.313969 6.459825 7.932383 7.769689 4.804959 23 C 7.391218 5.364009 5.450423 14.494114 4.329288 24 C 2.453236 6.715210 8.616290 5.392293 5.549718 25 C 6.403340 1.322766 1.352570 11.779471 4.116816 26 C 3.743584 7.843472 9.628959 4.830630 6.819521 27 C 2.828324 6.593648 8.676985 4.831220 5.637060 28 C 4.877517 8.717812 10.571894 3.509222 7.924433 29 C 4.213423 7.607619 9.709010 3.509459 6.928475 30 C 5.069994 8.616290 10.612949 2.590976 7.976504 31 C 6.464284 9.754710 11.758575 1.162664 9.295764 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973519 2.730992 4.162071 9.481207 2.159816 34 H 4.068068 3.300852 3.916560 11.132547 2.193591 35 H 2.788841 5.287423 7.161709 9.302582 2.828847 36 H 4.057091 5.499165 6.959214 11.051061 2.764491 37 H 3.250404 6.381110 7.969325 10.119494 3.498868 38 H 3.789002 1.921083 4.050877 9.739661 1.932029 39 H 5.268678 3.537899 4.939558 11.520570 2.709161 40 H 7.581049 6.051619 5.758119 15.063372 4.726865 41 H 7.571779 5.289397 5.822708 13.982368 4.712032 42 H 6.410635 3.226026 2.152659 12.919603 4.004139 43 H 3.358020 7.318687 8.674546 7.741224 5.824120 44 H 7.106060 2.102384 2.149528 11.945239 4.950611 45 H 4.108468 8.207045 9.827582 5.631446 7.095045 46 H 2.446468 5.911036 8.072828 5.650422 4.878979 47 H 5.844313 9.637561 11.410486 3.492106 8.893767 48 H 4.842074 7.792445 9.957089 3.492742 7.270032 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570427 3.635354 1.396259 3.628688 4.915856 18 C 3.672386 4.450077 5.905614 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832645 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168761 21 C 4.896139 2.530894 3.609399 6.111051 5.431427 22 C 3.910861 4.571907 6.187062 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174551 6.526060 24 C 4.938479 5.579406 7.045113 5.325974 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142903 26 C 6.169029 6.680342 8.326394 6.619387 4.728362 27 C 5.218735 5.879425 7.078531 5.346611 4.120673 28 C 7.360458 7.819874 9.434197 7.689479 5.975600 29 C 6.581111 7.145166 8.348398 6.620403 5.505804 30 C 7.542312 8.028161 9.449015 7.694513 6.305354 31 C 8.916469 9.353554 10.749552 8.998828 7.715510 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089947 2.829964 4.230686 3.124620 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781573 3.745988 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145077 5.084906 3.426300 5.607267 6.464682 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086418 2.870324 3.919309 6.387189 5.615916 43 H 4.944806 5.449404 7.188718 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821655 8.581997 6.943425 4.859582 46 H 4.565266 5.319948 6.249235 4.562489 3.713309 47 H 8.300213 8.702448 10.410425 8.674025 6.872180 48 H 7.043975 7.603654 8.609318 6.935439 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814406 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745317 4.286220 6.826598 4.501888 4.967788 22 C 6.654421 7.289132 1.372956 8.007528 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917256 7.797272 1.469653 9.267139 9.165169 25 C 4.877487 4.314639 7.252745 5.542819 5.040403 26 C 9.117256 9.143806 2.509709 10.483633 10.510453 27 C 8.134074 7.595441 2.481104 9.431172 8.962651 28 C 10.316558 10.141577 3.778455 11.674556 11.520311 29 C 9.455131 8.764252 3.760558 10.735259 10.121045 30 C 10.473493 9.976808 4.270777 11.794317 11.348975 31 C 11.820104 11.195755 5.699069 13.126223 12.557844 32 H 2.736682 3.856282 4.305576 3.967597 4.823017 33 H 4.135622 4.487363 3.629009 5.466149 5.742806 34 H 2.891524 4.123744 4.787542 4.167547 5.117436 35 H 4.547958 3.839391 4.089615 5.566176 4.988429 36 H 3.346867 3.002573 5.342233 4.128439 3.842501 37 H 4.527263 4.630623 4.294418 5.488913 5.574105 38 H 4.015297 2.893611 4.928912 5.068975 4.213253 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650608 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676858 4.781636 7.099868 4.361806 5.342951 43 H 7.572988 8.328510 2.219779 8.915400 9.581952 44 H 5.763336 4.862447 7.957139 6.323670 5.493017 45 H 9.229140 9.525478 2.744169 10.600321 10.868294 46 H 7.384945 6.650393 2.668780 8.634363 8.002568 47 H 11.240519 11.164837 4.653910 12.608435 12.543365 48 H 9.804643 8.857521 4.628133 11.028454 10.178972 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039605 8.845010 0.000000 24 C 7.829641 2.537068 9.800787 0.000000 25 C 2.089270 7.654275 5.589881 7.957340 0.000000 26 C 8.832634 3.023195 11.093398 1.402932 9.030850 27 C 8.047993 3.775624 9.772362 1.402361 7.829785 28 C 9.883687 4.406604 12.200197 2.424394 9.869729 29 C 9.186449 4.956929 11.007041 2.425275 8.778962 30 C 10.048923 5.215253 12.166257 2.801318 9.758977 31 C 11.281040 6.619915 13.437597 4.229629 10.842813 32 H 4.931906 4.210317 4.841202 5.685562 6.023755 33 H 3.201050 3.814156 6.125388 4.663092 3.870511 34 H 2.644231 4.596511 5.107455 6.057396 4.134354 35 H 6.395111 4.866670 5.723225 4.890117 6.515689 36 H 6.130188 5.780591 4.312064 6.390244 6.560777 37 H 6.992299 4.638648 5.929245 5.349211 7.579696 38 H 3.676266 5.656389 5.115770 5.627228 3.138913 39 H 4.673752 7.271880 3.372220 7.420035 4.258738 40 H 5.013413 8.508987 2.162167 9.982606 6.291855 41 H 5.752761 9.428335 2.144646 9.837156 5.505426 42 H 1.081205 6.933263 5.137677 8.217567 3.149054 43 H 7.602551 1.080620 9.816407 2.947109 8.460664 44 H 3.135041 8.473525 6.176473 8.521523 1.081467 45 H 8.943820 2.725095 11.329518 2.165031 9.367162 46 H 7.484484 4.041591 8.876838 2.146438 7.167184 47 H 10.711764 5.065638 13.185138 3.407463 10.755949 48 H 9.547003 5.899341 11.167887 3.408633 8.921609 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515976 8.388974 33 H 5.702493 5.026048 6.817197 6.260387 7.062924 34 H 7.053608 6.556040 8.283101 7.862527 8.645899 35 H 6.244970 4.653512 7.180735 5.842700 7.012851 36 H 7.699553 6.337431 8.754585 7.578588 8.706217 37 H 6.537543 5.502346 7.626175 6.755796 7.725568 38 H 6.922911 5.327658 7.787133 6.403584 7.564804 39 H 8.795930 7.039970 9.685878 8.116409 9.387831 40 H 11.140762 10.254032 12.380395 11.585563 12.589356 41 H 11.208730 9.502873 12.145386 10.583478 11.865336 42 H 9.153917 8.592599 10.284694 9.786789 10.578056 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592691 8.247112 10.320185 9.076903 10.086907 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383272 3.255801 0.000000 34 H 10.010146 2.600614 1.779354 0.000000 35 H 8.253079 3.058782 4.262406 4.742004 0.000000 36 H 9.983795 2.497201 4.715111 4.522255 1.776199 37 H 9.031806 2.474098 4.856208 4.871228 1.774236 38 H 8.735670 4.031688 2.595637 3.460937 3.485598 39 H 10.538138 4.316431 4.524815 4.583169 3.536988 40 H 13.947929 4.492467 6.144168 4.647934 6.436413 41 H 13.011164 5.802987 6.595908 6.117647 5.550410 42 H 11.856026 4.892689 3.584181 2.543371 6.828184 43 H 6.630469 5.142543 4.653835 5.377277 5.923114 44 H 11.074968 6.955244 4.764894 5.186570 7.110788 45 H 4.579412 6.841222 5.856250 7.034221 6.728353 46 H 4.595253 5.568599 4.593288 6.087329 3.763443 47 H 2.674679 8.952491 7.678713 9.101093 8.210811 48 H 2.674657 8.044198 6.785290 8.413018 6.041924 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816796 0.000000 39 H 3.162431 4.703818 2.407402 0.000000 40 H 4.931208 6.133250 6.047596 4.950175 0.000000 41 H 4.514494 6.282101 4.762325 2.498997 4.299214 42 H 6.394154 7.165923 4.506789 5.344421 4.653170 43 H 6.815875 5.598959 6.650980 8.332530 9.348854 44 H 7.244243 8.325867 3.662454 4.640437 7.107582 45 H 8.027129 6.782350 7.417418 9.289693 11.168834 46 H 5.484292 4.851009 4.469602 6.040034 9.508686 47 H 9.750163 8.557832 8.798249 10.735750 13.276475 48 H 7.809720 7.143701 6.524913 8.104737 11.935991 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473570 7.597245 0.000000 44 H 5.767289 4.166342 9.282210 0.000000 45 H 11.639316 9.143318 2.246275 10.010395 0.000000 46 H 8.494875 8.088746 4.796008 7.561309 4.296996 47 H 13.190804 11.066147 4.697556 11.211890 2.451821 48 H 10.536372 10.233383 6.345079 9.105708 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868134461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3077 1998. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000002886 -0.000001930 2 9 0.000000317 -0.000002231 -0.000000693 3 9 -0.000000105 0.000001165 -0.000000188 4 8 -0.000000184 0.000001353 0.000000573 5 7 -0.000000055 -0.000000979 0.000002683 6 7 0.000000103 -0.000000196 -0.000001307 7 7 -0.000000205 0.000000266 0.000003491 8 7 -0.000000194 -0.000001140 0.000004872 9 7 -0.000000292 0.000002458 -0.000000028 10 6 -0.000000010 0.000000064 0.000000077 11 6 0.000000144 -0.000000389 -0.000001563 12 6 0.000000087 -0.000001287 0.000001219 13 6 -0.000000029 0.000000315 0.000000015 14 6 0.000000035 0.000001004 -0.000002646 15 6 0.000000178 -0.000000965 -0.000001513 16 6 0.000000097 -0.000000809 -0.000000406 17 6 -0.000000242 0.000001770 0.000000300 18 6 0.000000206 -0.000001044 -0.000001322 19 6 0.000000095 -0.000000565 -0.000000462 20 6 -0.000000253 0.000002073 0.000000266 21 6 0.000000005 -0.000001826 0.000003549 22 6 0.000000385 -0.000002553 -0.000001688 23 6 -0.000000122 0.000000885 -0.000000126 24 6 0.000000100 -0.000000312 -0.000001078 25 6 -0.000000253 0.000000123 0.000004741 26 6 0.000000231 -0.000001129 -0.000001155 27 6 -0.000000120 0.000001238 -0.000000702 28 6 0.000000099 -0.000000431 -0.000000884 29 6 -0.000000224 0.000001962 -0.000000439 30 6 -0.000000099 0.000001127 -0.000000519 31 6 -0.000000181 0.000001882 -0.000000259 32 1 0.000000264 -0.000001280 -0.000001977 33 1 0.000000085 -0.000001407 0.000001332 34 1 0.000000236 -0.000002370 0.000000795 35 1 -0.000000100 0.000001920 -0.000002250 36 1 -0.000000012 0.000001433 -0.000002690 37 1 0.000000140 0.000000674 -0.000003798 38 1 -0.000000262 0.000001399 0.000001679 39 1 -0.000000355 0.000002672 0.000000614 40 1 0.000000220 -0.000001480 -0.000000764 41 1 -0.000000410 0.000003200 0.000000502 42 1 0.000000160 -0.000002904 0.000003141 43 1 0.000000506 -0.000003461 -0.000001857 44 1 -0.000000448 0.000001036 0.000005615 45 1 0.000000363 -0.000002341 -0.000001478 46 1 -0.000000191 0.000001872 -0.000000616 47 1 0.000000183 -0.000001074 -0.000000991 48 1 -0.000000368 0.000003165 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000014 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= 4.09D-12 DEPred=-4.65D-12 R=-8.81D-01 Trust test=-8.81D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00174 0.00266 0.00339 0.00476 Eigenvalues --- 0.00541 0.00993 0.01235 0.01473 0.01517 Eigenvalues --- 0.01804 0.01898 0.01936 0.01947 0.02072 Eigenvalues --- 0.02122 0.02143 0.02151 0.02173 0.02187 Eigenvalues --- 0.02200 0.02204 0.02213 0.02218 0.02239 Eigenvalues --- 0.02255 0.02269 0.02277 0.02288 0.02478 Eigenvalues --- 0.02520 0.02835 0.02972 0.03833 0.04689 Eigenvalues --- 0.04821 0.04941 0.05399 0.05461 0.05616 Eigenvalues --- 0.05696 0.05880 0.06055 0.06319 0.07009 Eigenvalues --- 0.07031 0.08108 0.08976 0.09322 0.12204 Eigenvalues --- 0.13627 0.14672 0.15116 0.15523 0.15985 Eigenvalues --- 0.15996 0.16005 0.16006 0.16015 0.16027 Eigenvalues --- 0.16052 0.16110 0.16185 0.16516 0.16734 Eigenvalues --- 0.17628 0.18568 0.20127 0.21828 0.22058 Eigenvalues --- 0.22524 0.22771 0.23285 0.23827 0.24025 Eigenvalues --- 0.24237 0.24270 0.24542 0.24700 0.24929 Eigenvalues --- 0.25011 0.25075 0.25880 0.26436 0.26641 Eigenvalues --- 0.27619 0.28222 0.29407 0.29633 0.30903 Eigenvalues --- 0.32047 0.33073 0.33884 0.34437 0.34462 Eigenvalues --- 0.34514 0.34561 0.34809 0.35160 0.35278 Eigenvalues --- 0.35405 0.35427 0.35460 0.35506 0.35528 Eigenvalues --- 0.35576 0.35657 0.35865 0.35973 0.36196 Eigenvalues --- 0.36606 0.41031 0.41811 0.42385 0.42591 Eigenvalues --- 0.42845 0.43665 0.44993 0.45429 0.46049 Eigenvalues --- 0.46542 0.47029 0.47522 0.47647 0.47723 Eigenvalues --- 0.48454 0.48853 0.49727 0.50141 0.52391 Eigenvalues --- 0.53204 0.54501 0.55922 0.57122 0.61594 Eigenvalues --- 0.63841 0.65302 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.46516695D-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: 0.85821 0.14179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 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0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11936 0.00000 0.00000 0.00000 0.00000 -3.11935 D90 0.02248 0.00000 0.00000 0.00000 0.00000 0.02248 D91 0.02105 0.00000 0.00000 0.00000 0.00000 0.02105 D92 -3.12030 0.00000 0.00000 -0.00000 0.00000 -3.12030 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 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=-1.921014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701223 2.561144 2 9 0 -3.564277 -1.136564 1.728027 3 9 0 -6.998694 -1.092975 -1.444092 4 8 0 -0.864834 0.296948 -1.249641 5 7 0 -2.136042 2.031916 0.742857 6 7 0 1.551061 -1.019856 0.226882 7 7 0 -1.834019 2.740207 -0.365480 8 7 0 -3.515862 3.729758 0.760034 9 7 0 8.659863 0.910519 -1.678164 10 6 0 -1.554995 -0.206807 -0.135050 11 6 0 -0.884038 -1.559996 0.255001 12 6 0 -1.434374 0.798748 1.032772 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801514 -2.504261 -0.945462 15 6 0 0.479774 -1.381610 0.865120 16 6 0 -3.962329 -0.899202 0.459709 17 6 0 -3.507835 -0.231887 -1.769788 18 6 0 2.651016 -0.965468 1.052714 19 6 0 -5.296967 -1.122633 0.166477 20 6 0 -4.838912 -0.442213 -2.115268 21 6 0 -3.140296 2.632357 1.397647 22 6 0 2.402194 -1.304144 2.359769 23 6 0 -5.712392 -0.884577 -1.134754 24 6 0 3.947895 -0.566655 0.487970 25 6 0 -2.691352 3.746107 -0.312048 26 6 0 5.110705 -0.517384 1.271337 27 6 0 4.034028 -0.224379 -0.869250 28 6 0 6.322854 -0.138533 0.720277 29 6 0 5.241317 0.155987 -1.432136 30 6 0 6.395160 0.201106 -0.638449 31 6 0 7.643590 0.592200 -1.211633 32 1 0 -1.525262 -2.012114 1.017888 33 1 0 -0.377245 1.029861 1.187206 34 1 0 -1.850610 0.392110 1.954388 35 1 0 -0.146626 -2.086552 -1.711575 36 1 0 -1.792510 -2.664852 -1.377633 37 1 0 -0.401229 -3.472205 -0.633125 38 1 0 -1.066727 1.250791 -1.305409 39 1 0 -2.801719 0.106031 -2.519869 40 1 0 -5.983993 -1.469832 0.928902 41 1 0 -5.197442 -0.269352 -3.123681 42 1 0 -3.552963 2.246165 2.319367 43 1 0 3.084808 -1.343926 3.196546 44 1 0 -2.712767 4.514243 -1.073021 45 1 0 5.075773 -0.778000 2.323884 46 1 0 3.135972 -0.261134 -1.475352 47 1 0 7.215830 -0.104295 1.335095 48 1 0 5.296892 0.418932 -2.483159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596148 4.267136 6.292371 0.000000 5 N 5.057225 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332329 8.711821 3.122602 4.813966 7 N 5.913711 4.733488 6.521546 2.773188 1.349557 8 N 7.137418 4.961899 6.344055 4.780264 2.187891 9 N 9.346041 12.853882 15.787945 9.554055 11.120721 10 C 3.849515 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655152 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906508 14 C 3.917958 4.080563 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968311 4.388136 5.656523 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133880 4.647117 21 C 5.939121 3.807056 6.069664 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124920 5.859973 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635133 11.128238 5.189168 6.620561 25 C 7.055215 5.363243 6.576582 4.013969 2.087977 26 C 4.698415 8.709033 12.423462 6.536477 7.700231 27 C 4.972846 8.081594 11.081781 4.941188 6.764579 28 C 6.072905 9.988342 13.529933 7.465459 8.732942 29 C 6.289797 9.444353 12.303574 6.110504 7.916763 30 C 6.761410 10.323756 13.480320 7.286306 8.834097 31 C 8.185730 11.715226 14.740772 8.513631 10.076409 32 H 2.767327 2.329907 6.071625 3.302971 4.099130 33 H 3.258633 3.891408 7.434632 2.590971 2.072421 34 H 3.393639 2.307539 6.344912 3.353597 2.058699 35 H 4.382890 4.941020 6.928895 2.531853 5.190741 36 H 4.786465 3.888438 5.438710 3.106320 5.164700 37 H 3.829696 4.586407 7.060096 3.847276 5.932811 38 H 5.193024 4.597711 6.379711 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846758 40 H 6.933488 2.569960 2.608207 5.837238 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442253 42 H 5.844781 3.434045 6.098077 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169337 6.683874 44 H 7.989648 6.364162 7.067373 4.607779 3.129213 45 H 4.428913 8.667992 12.652653 7.015441 7.899718 46 H 4.904783 7.478058 10.168796 4.045844 6.162197 47 H 6.771400 10.836544 14.517372 8.493468 9.611017 48 H 7.113952 9.933477 12.431692 6.285167 8.261804 6 7 8 9 10 6 N 0.000000 7 N 5.093891 0.000000 8 N 6.965399 2.252685 0.000000 9 N 7.608588 10.732775 12.733468 0.000000 10 C 3.231041 2.969149 4.488064 10.391003 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587423 2.425713 3.605245 10.452526 1.545800 13 C 4.669504 3.409314 4.386258 11.830018 1.533406 14 C 3.018686 5.376513 7.009949 10.085397 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519623 4.296037 4.660128 12.929243 2.574570 17 C 5.495455 3.688779 4.700499 12.221554 2.546878 18 C 1.376538 5.988225 7.756365 6.861724 4.435863 19 C 6.849066 5.215028 5.202916 14.224258 3.864196 20 C 6.830161 4.713697 5.236712 13.573425 3.841978 21 C 6.059553 2.196954 1.323589 12.315401 3.594885 22 C 2.313969 6.459818 7.932383 7.769689 4.804957 23 C 7.391218 5.364012 5.450417 14.494115 4.329288 24 C 2.453236 6.715224 8.616313 5.392293 5.549724 25 C 6.403352 1.322766 1.352570 11.779512 4.116815 26 C 3.743585 7.843485 9.628982 4.830630 6.819526 27 C 2.828324 6.593674 8.677016 4.831220 5.637068 28 C 4.877517 8.717831 10.571925 3.509223 7.924440 29 C 4.213423 7.607649 9.709049 3.509459 6.928485 30 C 5.069994 8.616317 10.612987 2.590976 7.976513 31 C 6.464284 9.754742 11.758619 1.162664 9.295774 32 H 3.327766 4.959192 6.082604 10.933766 2.142261 33 H 2.973537 2.730990 4.162071 9.481240 2.159816 34 H 4.068082 3.300852 3.916560 11.132575 2.193591 35 H 2.788835 5.287425 7.161708 9.302570 2.828847 36 H 4.057087 5.499167 6.959210 11.051050 2.764492 37 H 3.250395 6.381111 7.969322 10.119475 3.498868 38 H 3.789006 1.921084 4.050876 9.739676 1.932029 39 H 5.268677 3.537898 4.939551 11.520570 2.709161 40 H 7.581052 6.051622 5.758117 15.063379 4.726865 41 H 7.571778 5.289398 5.822699 13.982364 4.712032 42 H 6.410651 3.226026 2.152659 12.919648 4.004137 43 H 3.358020 7.318676 8.674543 7.741225 5.824117 44 H 7.106070 2.102384 2.149528 11.945281 4.950610 45 H 4.108468 8.207051 9.827599 5.631446 7.095048 46 H 2.446468 5.911064 8.072860 5.650422 4.878989 47 H 5.844313 9.637578 11.410516 3.492107 8.893773 48 H 4.842074 7.792482 9.957134 3.492742 7.270043 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813328 4.486576 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450087 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571907 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579422 7.045116 5.325967 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680358 8.326397 6.619382 4.728363 27 C 5.218735 5.879448 7.078536 5.346601 4.120673 28 C 7.360457 7.819894 9.434202 7.689472 5.975600 29 C 6.581110 7.145192 8.348403 6.620392 5.505804 30 C 7.542311 8.028185 9.449020 7.694503 6.305354 31 C 8.916469 9.353580 10.749558 8.998817 7.715510 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745984 39 H 3.762054 3.869205 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607260 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919303 6.387185 5.615920 43 H 4.944806 5.449401 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979240 45 H 6.356977 6.821666 8.582000 6.943423 4.859583 46 H 4.565266 5.319973 6.249239 4.562478 3.713309 47 H 8.300213 8.702467 10.410429 8.674018 6.872180 48 H 7.043975 7.603682 8.609324 6.935426 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286214 6.826612 4.501884 4.967781 22 C 6.654424 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645124 1.386525 1.385663 24 C 7.917262 7.797272 1.469653 9.267143 9.165168 25 C 4.877488 4.314636 7.252752 5.542819 5.040400 26 C 9.117262 9.143806 2.509709 10.483639 10.510453 27 C 8.134080 7.595442 2.481104 9.431175 8.962649 28 C 10.316565 10.141577 3.778455 11.674562 11.520310 29 C 9.455137 8.764253 3.760558 10.735263 10.121044 30 C 10.473500 9.976809 4.270777 11.794322 11.348974 31 C 11.820112 11.195756 5.699069 13.126228 12.557844 32 H 2.736683 3.856286 4.305575 3.967599 4.823021 33 H 4.135622 4.487363 3.629021 5.466149 5.742805 34 H 2.891524 4.123743 4.787554 4.167547 5.117435 35 H 4.547952 3.839388 4.089612 5.566169 4.988423 36 H 3.346859 3.002573 5.342230 4.128430 3.842499 37 H 4.527258 4.630623 4.294413 5.488907 5.574104 38 H 4.015299 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781628 7.099884 4.361799 5.342942 43 H 7.572991 8.328508 2.219779 8.915405 9.581951 44 H 5.763337 4.862445 7.957145 6.323671 5.493016 45 H 9.229146 9.525478 2.744169 10.600327 10.868294 46 H 7.384950 6.650393 2.668780 8.634365 8.002566 47 H 11.240526 11.164837 4.653911 12.608441 12.543365 48 H 9.804649 8.857522 4.628133 11.028457 10.178971 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829664 2.537068 9.800788 0.000000 25 C 2.089270 7.654270 5.589881 7.957358 0.000000 26 C 8.832658 3.023195 11.093400 1.402932 9.030867 27 C 8.048024 3.775624 9.772362 1.402361 7.829813 28 C 9.883717 4.406604 12.200200 2.424394 9.869753 29 C 9.186486 4.956929 11.007041 2.425275 8.778998 30 C 10.048960 5.215254 12.166258 2.801318 9.759010 31 C 11.281081 6.619915 13.437598 4.229629 10.842851 32 H 4.931903 4.210318 4.841205 5.685561 6.023753 33 H 3.201052 3.814153 6.125388 4.663113 3.870510 34 H 2.644231 4.596515 5.107454 6.057415 4.134354 35 H 6.395110 4.866672 5.723217 4.890111 6.515690 36 H 6.130183 5.780592 4.312058 6.390239 6.560776 37 H 6.992296 4.638651 5.929241 5.349201 7.579695 38 H 3.676265 5.656380 5.115772 5.627233 3.138913 39 H 4.673746 7.271876 3.372220 7.420033 4.258733 40 H 5.013411 8.508993 2.162167 9.982612 6.291856 41 H 5.752754 9.428334 2.144646 9.837153 5.505422 42 H 1.081205 6.933269 5.137668 8.217593 3.149054 43 H 7.602551 1.080620 9.816409 2.947109 8.460656 44 H 3.135041 8.473518 6.176473 8.521539 1.081467 45 H 8.943838 2.725095 11.329521 2.165031 9.367172 46 H 7.484515 4.041591 8.876838 2.146438 7.167215 47 H 10.711794 5.065638 13.185141 3.407463 10.755972 48 H 9.547044 5.899341 11.167886 3.408633 8.921651 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702511 5.026078 6.817220 6.260419 7.062954 34 H 7.053626 6.556063 8.283123 7.862553 8.645924 35 H 6.244964 4.653501 7.180728 5.842688 7.012841 36 H 7.699548 6.337422 8.754579 7.578577 8.706207 37 H 6.537534 5.502330 7.626163 6.755777 7.725551 38 H 6.922913 5.327670 7.787139 6.403599 7.564815 39 H 8.795927 7.039969 9.685876 8.116409 9.387830 40 H 11.140769 10.254036 12.380402 11.585567 12.589362 41 H 11.208728 9.502869 12.145383 10.583474 11.865332 42 H 9.153945 8.592631 10.284728 9.786827 10.578095 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592705 8.247140 10.320208 9.076939 10.086939 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383303 3.255798 0.000000 34 H 10.010173 2.600610 1.779354 0.000000 35 H 8.253068 3.058782 4.262411 4.742005 0.000000 36 H 9.983784 2.497201 4.715113 4.522252 1.776199 37 H 9.031787 2.474098 4.856211 4.871228 1.774236 38 H 8.735683 4.031688 2.595636 3.460936 3.485601 39 H 10.538137 4.316435 4.524815 4.583168 3.536987 40 H 13.947935 4.492468 6.144169 4.647935 6.436405 41 H 13.011161 5.802992 6.595908 6.117646 5.550405 42 H 11.856069 4.892684 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653828 5.377279 5.923116 44 H 11.075006 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856262 7.034236 6.728351 46 H 4.595253 5.568598 4.593319 6.087352 3.763430 47 H 2.674679 8.952490 7.678735 9.101114 8.210804 48 H 2.674657 8.044197 6.785326 8.413045 6.041911 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162436 4.703821 2.407403 0.000000 40 H 4.931197 6.133244 6.047597 4.950175 0.000000 41 H 4.514494 6.282101 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506788 5.344413 4.653163 43 H 6.815878 5.598964 6.650969 8.332525 9.348861 44 H 7.244244 8.325867 3.662454 4.640433 7.107585 45 H 8.027127 6.782345 7.417417 9.289690 11.168842 46 H 5.484282 4.850991 4.469618 6.040033 9.508688 47 H 9.750156 8.557821 8.798254 10.735748 13.276483 48 H 7.809708 7.143680 6.524932 8.104737 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473568 7.597249 0.000000 44 H 5.767287 4.166342 9.282199 0.000000 45 H 11.639314 9.143341 2.246276 10.010402 0.000000 46 H 8.494872 8.088776 4.796007 7.561339 4.296996 47 H 13.190801 11.066181 4.697556 11.211911 2.451821 48 H 10.536368 10.233424 6.345079 9.105751 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864611268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2819 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000002882 -0.000001995 2 9 0.000000320 -0.000002236 -0.000000639 3 9 -0.000000128 0.000001171 -0.000000194 4 8 -0.000000239 0.000001361 0.000000540 5 7 -0.000000055 -0.000000926 0.000002690 6 7 0.000000046 -0.000000101 -0.000001371 7 7 -0.000000355 0.000000230 0.000003594 8 7 -0.000000224 -0.000001039 0.000004951 9 7 -0.000000316 0.000002465 0.000000002 10 6 0.000000007 0.000000006 0.000000162 11 6 0.000000107 -0.000000317 -0.000001620 12 6 0.000000060 -0.000001300 0.000001247 13 6 -0.000000005 0.000000323 0.000000007 14 6 0.000000038 0.000001020 -0.000002619 15 6 0.000000144 -0.000001042 -0.000001469 16 6 0.000000116 -0.000000784 -0.000000480 17 6 -0.000000212 0.000001757 0.000000333 18 6 0.000000262 -0.000001113 -0.000001178 19 6 0.000000026 -0.000000554 -0.000000518 20 6 -0.000000248 0.000002070 0.000000256 21 6 0.000000134 -0.000001979 0.000003528 22 6 0.000000334 -0.000002577 -0.000001684 23 6 -0.000000079 0.000000884 -0.000000050 24 6 0.000000116 -0.000000321 -0.000001085 25 6 -0.000000162 0.000000139 0.000004550 26 6 0.000000274 -0.000001128 -0.000001174 27 6 -0.000000129 0.000001238 -0.000000719 28 6 0.000000089 -0.000000404 -0.000000998 29 6 -0.000000132 0.000001980 -0.000000421 30 6 -0.000000087 0.000001127 -0.000000442 31 6 -0.000000210 0.000001868 -0.000000285 32 1 0.000000262 -0.000001298 -0.000001975 33 1 0.000000068 -0.000001407 0.000001329 34 1 0.000000253 -0.000002368 0.000000789 35 1 -0.000000098 0.000001919 -0.000002252 36 1 -0.000000018 0.000001425 -0.000002693 37 1 0.000000151 0.000000665 -0.000003802 38 1 -0.000000253 0.000001380 0.000001669 39 1 -0.000000359 0.000002655 0.000000592 40 1 0.000000237 -0.000001464 -0.000000758 41 1 -0.000000402 0.000003197 0.000000500 42 1 0.000000166 -0.000002882 0.000003144 43 1 0.000000517 -0.000003461 -0.000001866 44 1 -0.000000476 0.000001068 0.000005606 45 1 0.000000330 -0.000002346 -0.000001458 46 1 -0.000000209 0.000001879 -0.000000623 47 1 0.000000158 -0.000001068 -0.000000998 48 1 -0.000000378 0.000003172 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005606 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 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= -5.55D-11 DEPred=-1.92D-12 R= 2.89D+01 Trust test= 2.89D+01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00193 0.00285 0.00330 0.00482 Eigenvalues --- 0.00538 0.00996 0.01238 0.01472 0.01511 Eigenvalues --- 0.01802 0.01890 0.01934 0.01947 0.02071 Eigenvalues --- 0.02114 0.02140 0.02151 0.02173 0.02187 Eigenvalues --- 0.02200 0.02204 0.02215 0.02219 0.02239 Eigenvalues --- 0.02256 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02519 0.02818 0.02936 0.03833 0.04682 Eigenvalues --- 0.04830 0.04941 0.05388 0.05453 0.05616 Eigenvalues --- 0.05692 0.05880 0.06056 0.06306 0.07016 Eigenvalues --- 0.07037 0.08104 0.08943 0.09320 0.12184 Eigenvalues --- 0.13593 0.14347 0.15041 0.15493 0.15986 Eigenvalues --- 0.15996 0.16005 0.16006 0.16014 0.16029 Eigenvalues --- 0.16051 0.16109 0.16184 0.16506 0.16729 Eigenvalues --- 0.17609 0.18594 0.20080 0.21810 0.22012 Eigenvalues --- 0.22511 0.22771 0.23287 0.23747 0.24019 Eigenvalues --- 0.24236 0.24256 0.24538 0.24717 0.24930 Eigenvalues --- 0.25012 0.25090 0.25885 0.26508 0.26636 Eigenvalues --- 0.27557 0.28248 0.29407 0.29661 0.30885 Eigenvalues --- 0.32022 0.33104 0.33861 0.34436 0.34450 Eigenvalues --- 0.34517 0.34549 0.34813 0.35128 0.35273 Eigenvalues --- 0.35402 0.35427 0.35462 0.35491 0.35529 Eigenvalues --- 0.35573 0.35655 0.35858 0.35982 0.36139 Eigenvalues --- 0.36515 0.40930 0.41754 0.42388 0.42556 Eigenvalues --- 0.42849 0.43621 0.44959 0.45432 0.45998 Eigenvalues --- 0.46496 0.47010 0.47506 0.47653 0.47709 Eigenvalues --- 0.48457 0.48848 0.49748 0.49827 0.52391 Eigenvalues --- 0.53204 0.54412 0.55920 0.57133 0.61586 Eigenvalues --- 0.63818 0.65227 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.35785323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.73329115D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65398 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 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A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.913040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750654 -1.701304 2.561137 2 9 0 -3.564268 -1.136514 1.728053 3 9 0 -6.998716 -1.092944 -1.444033 4 8 0 -0.864834 0.296891 -1.249675 5 7 0 -2.135991 2.031917 0.742806 6 7 0 1.551049 -1.019871 0.226891 7 7 0 -1.833973 2.740179 -0.365551 8 7 0 -3.515781 3.729784 0.759969 9 7 0 8.659814 0.910664 -1.678120 10 6 0 -1.554989 -0.206832 -0.135066 11 6 0 -0.884049 -1.560023 0.255003 12 6 0 -1.434340 0.798744 1.032735 13 6 0 -3.029969 -0.450551 -0.476195 14 6 0 -0.801535 -2.504305 -0.945448 15 6 0 0.479766 -1.381646 0.865122 16 6 0 -3.962329 -0.899175 0.459734 17 6 0 -3.507846 -0.231921 -1.769784 18 6 0 2.651007 -0.965502 1.052720 19 6 0 -5.296973 -1.122591 0.166520 20 6 0 -4.838930 -0.442233 -2.115246 21 6 0 -3.140224 2.632390 1.397599 22 6 0 2.402190 -1.304215 2.359767 23 6 0 -5.712407 -0.884560 -1.134713 24 6 0 3.947879 -0.566660 0.487983 25 6 0 -2.691288 3.746096 -0.312127 26 6 0 5.110708 -0.517477 1.271327 27 6 0 4.033986 -0.224261 -0.869208 28 6 0 6.322848 -0.138589 0.720275 29 6 0 5.241266 0.156144 -1.432086 30 6 0 6.395127 0.201176 -0.638421 31 6 0 7.643549 0.592312 -1.211596 32 1 0 -1.525278 -2.012124 1.017896 33 1 0 -0.377205 1.029842 1.187153 34 1 0 -1.850571 0.392129 1.954364 35 1 0 -0.146639 -2.086615 -1.711564 36 1 0 -1.792532 -2.664888 -1.377619 37 1 0 -0.401264 -3.472251 -0.633097 38 1 0 -1.066715 1.250736 -1.305459 39 1 0 -2.801732 0.105968 -2.519880 40 1 0 -5.983997 -1.469761 0.928961 41 1 0 -5.197467 -0.269391 -3.123659 42 1 0 -3.552883 2.246225 2.319334 43 1 0 3.084806 -1.344012 3.196541 44 1 0 -2.712701 4.514217 -1.073116 45 1 0 5.075799 -0.778196 2.323850 46 1 0 3.135915 -0.260949 -1.475293 47 1 0 7.215840 -0.104420 1.335075 48 1 0 5.296821 0.419186 -2.483085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744382 4.675410 0.000000 4 O 4.596180 4.267137 6.292370 0.000000 5 N 5.057270 3.612429 6.180057 2.931917 0.000000 6 N 2.560017 5.332312 8.711820 3.122595 4.813921 7 N 5.913761 4.733482 6.521543 2.773187 1.349557 8 N 7.137463 4.961894 6.344065 4.780266 2.187891 9 N 9.346041 12.853837 15.787933 9.554016 11.120589 10 C 3.849538 2.893566 5.668576 1.404423 2.473908 11 C 2.830276 3.087525 6.363493 2.390096 3.835016 12 C 3.655194 2.960622 6.377707 2.405326 1.448133 13 C 5.008281 2.369542 4.135255 2.417592 2.906511 14 C 3.917937 4.080582 6.375389 2.818379 5.020785 15 C 1.747005 4.142336 7.832192 3.016257 4.302274 16 C 5.222213 1.350340 3.589083 3.734585 3.465103 17 C 6.249063 3.613356 3.610214 2.745117 3.649665 18 C 2.535363 6.254195 9.968308 4.388143 5.656493 19 C 6.530153 2.332563 2.343221 4.864606 4.502759 20 C 7.395759 4.108252 2.353429 4.133879 4.647123 21 C 5.939162 3.807053 6.069674 4.200002 1.340823 22 C 1.710497 6.002150 10.143498 5.124945 5.859985 23 C 7.489829 3.587954 1.339288 4.990792 4.982135 24 C 3.975881 7.635107 11.128234 5.189160 6.620499 25 C 7.055266 5.363237 6.576584 4.013969 2.087977 26 C 4.698417 8.709018 12.423465 6.536494 7.700220 27 C 4.972845 8.081548 11.081766 4.941133 6.764432 28 C 6.072907 9.988320 13.529933 7.465463 8.732902 29 C 6.289796 9.444304 12.303558 6.110446 7.916603 30 C 6.761411 10.323718 13.480311 7.286277 8.833990 31 C 8.185731 11.715184 14.740761 8.513596 10.076287 32 H 2.767322 2.329913 6.071615 3.302971 4.099136 33 H 3.258689 3.891406 7.434633 2.590971 2.072421 34 H 3.393671 2.307536 6.344914 3.353597 2.058699 35 H 4.382872 4.941037 6.928919 2.531846 5.190738 36 H 4.786448 3.888467 5.438729 3.106305 5.164702 37 H 3.829660 4.586424 7.060106 3.847271 5.932811 38 H 5.193065 4.597709 6.379708 0.976569 2.439054 39 H 6.457740 4.491120 4.495500 2.324100 3.846766 40 H 6.933479 2.569960 2.608207 5.837237 5.206107 41 H 8.351492 5.192143 2.596899 4.754387 5.442261 42 H 5.844817 3.434045 6.098093 4.874765 2.130481 43 H 2.445334 6.812466 11.102944 6.169364 6.683893 44 H 7.989701 6.364155 7.067372 4.607778 3.129214 45 H 4.428917 8.667993 12.652664 7.015484 7.899769 46 H 4.904779 7.478000 10.168773 4.045749 6.161996 47 H 6.771402 10.836529 14.517376 8.493485 9.611007 48 H 7.113950 9.933417 12.431669 6.285082 8.261596 6 7 8 9 10 6 N 0.000000 7 N 5.093853 0.000000 8 N 6.965354 2.252685 0.000000 9 N 7.608586 10.732639 12.733296 0.000000 10 C 3.231024 2.969147 4.488066 10.390959 0.000000 11 C 2.494445 4.447380 5.929845 10.046222 1.559949 12 C 3.587379 2.425713 3.605246 10.452426 1.545801 13 C 4.669494 3.409312 4.386264 11.829986 1.533406 14 C 3.018704 5.376507 7.009953 10.085432 2.550058 15 C 1.298410 4.884403 6.488618 8.867692 2.553584 16 C 5.519612 4.296033 4.660130 12.929209 2.574570 17 C 5.495452 3.688781 4.700513 12.221533 2.546878 18 C 1.376538 5.988206 7.756332 6.861724 4.435855 19 C 6.849059 5.215023 5.202920 14.224231 3.864197 20 C 6.830161 4.713698 5.236727 13.573412 3.841978 21 C 6.059505 2.196954 1.323589 12.315246 3.594888 22 C 2.313969 6.459843 7.932394 7.769690 4.804967 23 C 7.391215 5.364009 5.450427 14.494098 4.329288 24 C 2.453235 6.715171 8.616242 5.392293 5.549704 25 C 6.403312 1.322766 1.352570 11.779352 4.116815 26 C 3.743584 7.843487 9.628968 4.830630 6.819527 27 C 2.828322 6.593521 8.676847 4.831220 5.637012 28 C 4.877516 8.717802 10.571873 3.509222 7.924430 29 C 4.213421 7.607480 9.708856 3.509459 6.928427 30 C 5.069992 8.616211 10.612854 2.590976 7.976477 31 C 6.464282 9.754617 11.758463 1.162664 9.295733 32 H 3.327768 4.959194 6.082609 10.933769 2.142261 33 H 2.973481 2.730992 4.162071 9.481124 2.159815 34 H 4.068037 3.300852 3.916560 11.132476 2.193591 35 H 2.788851 5.287418 7.161710 9.302602 2.828848 36 H 4.057100 5.499160 6.959217 11.051082 2.764490 37 H 3.250426 6.381107 7.969326 10.119543 3.498868 38 H 3.788989 1.921082 4.050876 9.739604 1.932029 39 H 5.268677 3.537904 4.939567 11.520552 2.709160 40 H 7.581043 6.051615 5.758117 15.063350 4.726865 41 H 7.571781 5.289401 5.822717 13.982358 4.712032 42 H 6.410602 3.226026 2.152659 12.919494 4.004141 43 H 3.358020 7.318709 8.674562 7.741228 5.824129 44 H 7.106033 2.102384 2.149528 11.945113 4.950610 45 H 4.108468 8.207118 9.827657 5.631446 7.095073 46 H 2.446465 5.910845 8.072633 5.650423 4.878905 47 H 5.844312 9.637582 11.410501 3.492106 8.893775 48 H 4.842072 7.792252 9.956877 3.492742 7.269965 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526587 0.000000 14 C 1.529562 3.901766 3.066598 0.000000 15 C 1.504677 2.906199 3.870957 2.486012 0.000000 16 C 3.155066 3.098708 1.395178 3.813345 4.486571 17 C 3.570425 3.635356 1.396259 3.628689 4.915857 18 C 3.672387 4.450058 5.905611 4.275585 2.218706 19 C 4.435435 4.400204 2.450312 4.832657 5.824592 20 C 4.744325 4.800109 2.441085 4.682001 6.168761 21 C 4.896139 2.530894 3.609402 6.111053 5.431422 22 C 3.910861 4.571915 6.187065 4.756943 2.436324 23 C 5.069577 5.082638 2.795977 5.174560 6.526059 24 C 4.938479 5.579369 7.045103 5.325985 3.582492 25 C 5.634062 3.474976 4.213486 6.560471 6.142902 26 C 6.169029 6.680345 8.326399 6.619379 4.728363 27 C 5.218733 5.879329 7.078497 5.346651 4.120670 28 C 7.360456 7.819859 9.434196 7.689478 5.975599 29 C 6.581108 7.145068 8.348362 6.620442 5.505802 30 C 7.542309 8.028101 9.448995 7.694533 6.305353 31 C 8.916467 9.353486 10.749528 8.998850 7.715508 32 H 1.094338 2.812377 2.633422 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149487 2.579415 34 H 2.762768 1.089946 2.829965 4.230687 3.124611 35 H 2.165285 4.185050 3.537858 1.091004 2.743843 36 H 2.170605 4.234957 2.692045 1.092993 3.440921 37 H 2.162965 4.699323 4.008164 1.093023 2.718731 38 H 3.220058 2.409689 2.726981 3.781569 3.745993 39 H 3.762049 3.869209 2.130365 3.645977 4.943628 40 H 5.145079 5.084905 3.426300 5.607281 6.464678 41 H 5.629091 5.707684 3.426358 5.391073 7.026981 42 H 5.086419 2.870325 3.919314 6.387195 5.615909 43 H 4.944806 5.449415 7.188722 5.797067 3.496164 44 H 6.481069 4.457977 5.010578 7.275198 6.979242 45 H 6.356977 6.821702 8.582020 6.943400 4.859584 46 H 4.565263 5.319810 6.249182 4.562553 3.713305 47 H 8.300212 8.702454 10.410432 8.674014 6.872180 48 H 7.043972 7.603524 8.609267 6.935493 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640199 6.814407 0.000000 19 C 1.384617 2.782722 7.998776 0.000000 20 C 2.758214 1.391172 8.149170 2.424695 0.000000 21 C 3.745317 4.286227 6.826575 4.501890 4.967795 22 C 6.654418 7.289138 1.372956 8.007524 8.555850 23 C 2.367540 2.385234 8.645120 1.386525 1.385663 24 C 7.917244 7.797269 1.469653 9.267130 9.165167 25 C 4.877485 4.314644 7.252729 5.542817 5.040407 26 C 9.117257 9.143816 2.509710 10.483634 10.510463 27 C 8.134042 7.595415 2.481104 9.431147 8.962631 28 C 10.316552 10.141581 3.778456 11.674552 11.520316 29 C 9.455096 8.764223 3.760558 10.735232 10.121024 30 C 10.473472 9.976795 4.270777 11.794300 11.348966 31 C 11.820080 11.195738 5.699069 13.126203 12.557832 32 H 2.736680 3.856275 4.305576 3.967593 4.823010 33 H 4.135621 4.487365 3.628986 5.466149 5.742807 34 H 2.891523 4.123746 4.787518 4.167547 5.117438 35 H 4.547971 3.839400 4.089618 5.566192 4.988441 36 H 3.346883 3.002570 5.342237 4.128457 3.842503 37 H 4.527271 4.630621 4.294429 5.488922 5.574106 38 H 4.015297 2.893612 4.928912 5.068974 4.213254 39 H 3.351924 1.084164 6.606351 3.866825 2.148123 40 H 2.152413 3.866108 8.650600 1.083441 3.410892 41 H 3.842251 2.165456 8.917693 3.400460 1.084122 42 H 3.676861 4.781644 7.099842 4.361810 5.342960 43 H 7.572985 8.328517 2.219779 8.915395 9.581955 44 H 5.763333 4.862451 7.957126 6.323667 5.493021 45 H 9.229156 9.525504 2.744171 10.600334 10.868316 46 H 7.384899 6.650348 2.668779 8.634326 8.002534 47 H 11.240521 11.164849 4.653911 12.608437 12.543377 48 H 9.804597 8.857477 4.628133 11.028416 10.178938 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039610 8.845009 0.000000 24 C 7.829593 2.537069 9.800782 0.000000 25 C 2.089270 7.654292 5.589882 7.957297 0.000000 26 C 8.832637 3.023198 11.093403 1.402932 9.030865 27 C 8.047866 3.775624 9.772342 1.402361 7.829648 28 C 9.883665 4.406606 12.200198 2.424394 9.869716 29 C 9.186310 4.956930 11.007019 2.425275 8.778809 30 C 10.048836 5.215255 12.166245 2.801318 9.758886 31 C 11.280939 6.619916 13.437583 4.229629 10.842705 32 H 4.931910 4.210316 4.841196 5.685562 6.023756 33 H 3.201050 3.814169 6.125388 4.663047 3.870511 34 H 2.644232 4.596511 5.107456 6.057357 4.134354 35 H 6.395112 4.866663 5.723240 4.890127 6.515687 36 H 6.130193 5.780586 4.312076 6.390254 6.560774 37 H 6.992301 4.638638 5.929250 5.349235 7.579694 38 H 3.676266 5.656408 5.115770 5.627211 3.138912 39 H 4.673760 7.271889 3.372220 7.420034 4.258745 40 H 5.013413 8.508980 2.162167 9.982595 6.291851 41 H 5.752770 9.428340 2.144646 9.837158 5.505432 42 H 1.081205 6.933264 5.137684 8.217518 3.149054 43 H 7.602562 1.080620 9.816405 2.947110 8.460686 44 H 3.135041 8.473544 6.176473 8.521482 1.081467 45 H 8.943884 2.725100 11.329535 2.165031 9.367242 46 H 7.484306 4.041589 8.876807 2.146438 7.166984 47 H 10.711773 5.065642 13.185145 3.407462 10.755972 48 H 9.546817 5.899341 11.167854 3.408633 8.921394 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137021 8.074144 7.515977 8.388975 33 H 5.702496 5.025932 6.817178 6.260270 7.062852 34 H 7.053604 6.555952 8.283080 7.862435 8.645839 35 H 6.244960 4.653552 7.180732 5.842738 7.012868 36 H 7.699546 6.337464 8.754584 7.578621 8.706233 37 H 6.537533 5.502420 7.626179 6.755870 7.725608 38 H 6.922929 5.327577 7.787134 6.403498 7.564760 39 H 8.795944 7.039943 9.685885 8.116380 9.387820 40 H 11.140760 10.254007 12.380388 11.585536 12.589338 41 H 11.208742 9.502858 12.145394 10.583461 11.865331 42 H 9.153915 8.592478 10.284668 9.786657 10.577970 43 H 2.914427 4.322626 4.250865 5.322121 5.296486 44 H 9.592710 8.246971 10.320175 9.076743 10.086814 45 H 1.084895 3.404091 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788826 0.000000 33 H 8.383193 3.255807 0.000000 34 H 10.010080 2.600619 1.779354 0.000000 35 H 8.253099 3.058782 4.262396 4.742002 0.000000 36 H 9.983814 2.497202 4.715108 4.522260 1.776199 37 H 9.031851 2.474097 4.856205 4.871229 1.774236 38 H 8.735618 4.031689 2.595637 3.460937 3.485594 39 H 10.538122 4.316423 4.524817 4.583171 3.536992 40 H 13.947908 4.492465 6.144168 4.647934 6.436430 41 H 13.011157 5.802979 6.595910 6.117649 5.550421 42 H 11.855926 4.892695 3.584181 2.543372 6.828187 43 H 6.630472 5.142542 4.653852 5.377279 5.923106 44 H 11.074856 6.955244 4.764895 5.186570 7.110785 45 H 4.579412 6.841221 5.856307 7.034257 6.728326 46 H 4.595253 5.568602 4.593122 6.087208 3.763514 47 H 2.674679 8.952490 7.678721 9.101092 8.210797 48 H 2.674657 8.044201 6.785139 8.412901 6.041981 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982980 4.816793 0.000000 39 H 3.162418 4.703812 2.407404 0.000000 40 H 4.931229 6.133262 6.047594 4.950175 0.000000 41 H 4.514493 6.282099 4.762326 2.498998 4.299214 42 H 6.394164 7.165927 4.506790 5.344429 4.653171 43 H 6.815869 5.598947 6.651003 8.332541 9.348846 44 H 7.244238 8.325865 3.662453 4.640443 7.107578 45 H 8.027107 6.782306 7.417474 9.289723 11.168843 46 H 5.484346 4.851122 4.469467 6.039987 9.508652 47 H 9.750152 8.557818 8.798271 10.735766 13.276474 48 H 7.809769 7.143802 6.524788 8.104690 11.935955 41 42 43 44 45 41 H 0.000000 42 H 6.217649 0.000000 43 H 10.473575 7.597250 0.000000 44 H 5.767295 4.166342 9.282235 0.000000 45 H 11.639339 9.143374 2.246283 10.010481 0.000000 46 H 8.494847 8.088580 4.796005 7.561103 4.296996 47 H 13.190819 11.066150 4.697561 11.211918 2.451821 48 H 10.536344 10.233208 6.345079 9.105478 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760328 0.0623248 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3879961336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1281 572. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000002967 -0.000001775 2 9 0.000000332 -0.000002227 -0.000000732 3 9 -0.000000131 0.000001166 -0.000000212 4 8 -0.000000208 0.000001434 0.000000666 5 7 -0.000000049 -0.000001015 0.000002658 6 7 0.000000052 -0.000000238 -0.000001204 7 7 -0.000000256 0.000000350 0.000003469 8 7 -0.000000171 -0.000001205 0.000004869 9 7 -0.000000223 0.000002459 -0.000000057 10 6 -0.000000122 0.000000122 -0.000000086 11 6 0.000000204 -0.000000436 -0.000001539 12 6 0.000000126 -0.000001394 0.000001229 13 6 0.000000012 0.000000274 0.000000253 14 6 0.000000023 0.000001083 -0.000002594 15 6 0.000000222 -0.000000889 -0.000001715 16 6 0.000000271 -0.000000737 -0.000000519 17 6 -0.000000236 0.000001774 0.000000315 18 6 0.000000351 -0.000001010 -0.000001489 19 6 0.000000052 -0.000000587 -0.000000469 20 6 -0.000000161 0.000002115 0.000000188 21 6 -0.000000089 -0.000001694 0.000003542 22 6 0.000000366 -0.000002473 -0.000001767 23 6 -0.000000199 0.000000833 -0.000000038 24 6 0.000000022 -0.000000303 -0.000001155 25 6 -0.000000208 0.000000133 0.000004724 26 6 0.000000057 -0.000001155 -0.000001151 27 6 -0.000000082 0.000001162 -0.000000465 28 6 0.000000218 -0.000000356 -0.000001021 29 6 -0.000000199 0.000001945 -0.000000452 30 6 -0.000000143 0.000001114 -0.000000530 31 6 -0.000000295 0.000001861 -0.000000204 32 1 0.000000231 -0.000001272 -0.000001977 33 1 0.000000120 -0.000001412 0.000001329 34 1 0.000000220 -0.000002367 0.000000810 35 1 -0.000000109 0.000001901 -0.000002246 36 1 -0.000000019 0.000001416 -0.000002707 37 1 0.000000152 0.000000656 -0.000003800 38 1 -0.000000263 0.000001330 0.000001694 39 1 -0.000000385 0.000002693 0.000000588 40 1 0.000000215 -0.000001483 -0.000000766 41 1 -0.000000410 0.000003202 0.000000512 42 1 0.000000180 -0.000002960 0.000003137 43 1 0.000000550 -0.000003459 -0.000001798 44 1 -0.000000446 0.000001005 0.000005659 45 1 0.000000305 -0.000002329 -0.000001472 46 1 -0.000000183 0.000001862 -0.000000639 47 1 0.000000196 -0.000001056 -0.000000980 48 1 -0.000000349 0.000003135 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 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 0.000000198 RMS 0.000000054 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= 4.87D-11 DEPred=-1.91D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00177 0.00269 0.00346 0.00471 Eigenvalues --- 0.00548 0.00995 0.01236 0.01481 0.01514 Eigenvalues --- 0.01808 0.01882 0.01941 0.01951 0.02072 Eigenvalues --- 0.02124 0.02145 0.02152 0.02173 0.02188 Eigenvalues --- 0.02201 0.02204 0.02218 0.02220 0.02240 Eigenvalues --- 0.02258 0.02269 0.02277 0.02289 0.02478 Eigenvalues --- 0.02520 0.02857 0.02983 0.03833 0.04744 Eigenvalues --- 0.04909 0.04951 0.05403 0.05469 0.05616 Eigenvalues --- 0.05697 0.05894 0.06105 0.06370 0.06987 Eigenvalues --- 0.07067 0.08106 0.08974 0.09316 0.12224 Eigenvalues --- 0.13553 0.14698 0.15143 0.15542 0.15986 Eigenvalues --- 0.15997 0.16006 0.16007 0.16015 0.16030 Eigenvalues --- 0.16054 0.16112 0.16181 0.16522 0.16734 Eigenvalues --- 0.17653 0.18637 0.20268 0.21810 0.21993 Eigenvalues --- 0.22506 0.22771 0.23290 0.23876 0.24018 Eigenvalues --- 0.24205 0.24250 0.24545 0.24723 0.24934 Eigenvalues --- 0.25015 0.25107 0.25891 0.26614 0.26641 Eigenvalues --- 0.27684 0.28245 0.29424 0.29688 0.30939 Eigenvalues --- 0.32088 0.33065 0.33898 0.34439 0.34467 Eigenvalues --- 0.34517 0.34552 0.34821 0.35161 0.35281 Eigenvalues --- 0.35408 0.35428 0.35463 0.35519 0.35533 Eigenvalues --- 0.35579 0.35659 0.35863 0.35995 0.36322 Eigenvalues --- 0.36575 0.40932 0.41836 0.42390 0.42668 Eigenvalues --- 0.42841 0.43806 0.44973 0.45442 0.46120 Eigenvalues --- 0.46608 0.47076 0.47531 0.47660 0.47748 Eigenvalues --- 0.48474 0.48856 0.49764 0.50348 0.52392 Eigenvalues --- 0.53193 0.54499 0.55916 0.57141 0.61624 Eigenvalues --- 0.63783 0.65258 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.93799088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31323 0.68677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65398 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.293424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701272 2.561135 2 9 0 -3.564271 -1.136539 1.728040 3 9 0 -6.998707 -1.092956 -1.444060 4 8 0 -0.864836 0.296921 -1.249660 5 7 0 -2.136015 2.031915 0.742834 6 7 0 1.551054 -1.019863 0.226883 7 7 0 -1.833998 2.740193 -0.365513 8 7 0 -3.515817 3.729771 0.760012 9 7 0 8.659841 0.910591 -1.678137 10 6 0 -1.554992 -0.206820 -0.135060 11 6 0 -0.884044 -1.560010 0.254998 12 6 0 -1.434355 0.798744 1.032753 13 6 0 -3.029969 -0.450544 -0.476197 14 6 0 -0.801526 -2.504282 -0.945460 15 6 0 0.479770 -1.381631 0.865117 16 6 0 -3.962329 -0.899188 0.459721 17 6 0 -3.507842 -0.231902 -1.769786 18 6 0 2.651011 -0.965487 1.052714 19 6 0 -5.296971 -1.122610 0.166499 20 6 0 -4.838923 -0.442220 -2.115256 21 6 0 -3.140255 2.632373 1.397631 22 6 0 2.402191 -1.304186 2.359764 23 6 0 -5.712401 -0.884566 -1.134732 24 6 0 3.947886 -0.566658 0.487975 25 6 0 -2.691320 3.746102 -0.312081 26 6 0 5.110700 -0.517410 1.271337 27 6 0 4.034012 -0.224340 -0.869234 28 6 0 6.322846 -0.138540 0.720283 29 6 0 5.241298 0.156046 -1.432115 30 6 0 6.395144 0.201142 -0.638433 31 6 0 7.643571 0.592256 -1.211611 32 1 0 -1.525271 -2.012121 1.017887 33 1 0 -0.377222 1.029849 1.187178 34 1 0 -1.850588 0.392116 1.954376 35 1 0 -0.146635 -2.086581 -1.711576 36 1 0 -1.792523 -2.664870 -1.377631 37 1 0 -0.401247 -3.472227 -0.633118 38 1 0 -1.066723 1.250764 -1.305435 39 1 0 -2.801727 0.106001 -2.519875 40 1 0 -5.983994 -1.469794 0.928933 41 1 0 -5.197456 -0.269368 -3.123669 42 1 0 -3.552914 2.246194 2.319359 43 1 0 3.084807 -1.343979 3.196539 44 1 0 -2.712737 4.514231 -1.073061 45 1 0 5.075774 -0.778059 2.323876 46 1 0 3.135953 -0.261077 -1.475333 47 1 0 7.215825 -0.104319 1.335097 48 1 0 5.296867 0.419024 -2.483130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744384 4.675411 0.000000 4 O 4.596166 4.267136 6.292370 0.000000 5 N 5.057249 3.612430 6.180057 2.931916 0.000000 6 N 2.560017 5.332320 8.711820 3.122599 4.813942 7 N 5.913739 4.733482 6.521542 2.773187 1.349557 8 N 7.137441 4.961895 6.344064 4.780267 2.187891 9 N 9.346041 12.853859 15.787942 9.554038 11.120655 10 C 3.849528 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087523 6.363493 2.390096 3.835016 12 C 3.655174 2.960623 6.377707 2.405325 1.448134 13 C 5.008276 2.369542 4.135255 2.417591 2.906509 14 C 3.917947 4.080574 6.375382 2.818383 5.020786 15 C 1.747005 4.142339 7.832193 3.016253 4.302276 16 C 5.222212 1.350340 3.589083 3.734585 3.465103 17 C 6.249058 3.613355 3.610214 2.745117 3.649663 18 C 2.535363 6.254203 9.968309 4.388140 5.656506 19 C 6.530154 2.332563 2.343221 4.864606 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647121 21 C 5.939141 3.807054 6.069674 4.200002 1.340823 22 C 1.710497 6.002154 10.143500 5.124934 5.859978 23 C 7.489829 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635118 11.128236 5.189165 6.620527 25 C 7.055243 5.363238 6.576583 4.013970 2.087977 26 C 4.698415 8.709020 12.423461 6.536481 7.700211 27 C 4.972846 8.081575 11.081778 4.941168 6.764516 28 C 6.072905 9.988326 13.529932 7.465458 8.732909 29 C 6.289797 9.444331 12.303571 6.110483 7.916693 30 C 6.761410 10.323736 13.480318 7.286294 8.834042 31 C 8.185730 11.715204 14.740769 8.513616 10.076347 32 H 2.767324 2.329910 6.071618 3.302971 4.099133 33 H 3.258664 3.891407 7.434633 2.590970 2.072421 34 H 3.393655 2.307537 6.344914 3.353597 2.058699 35 H 4.382882 4.941029 6.928906 2.531849 5.190739 36 H 4.786455 3.888454 5.438720 3.106314 5.164702 37 H 3.829676 4.586418 7.060102 3.847274 5.932811 38 H 5.193048 4.597709 6.379708 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324101 3.846764 40 H 6.933482 2.569959 2.608207 5.837237 5.206107 41 H 8.351489 5.192143 2.596899 4.754387 5.442258 42 H 5.844797 3.434046 6.098093 4.874764 2.130481 43 H 2.445334 6.812471 11.102946 6.169352 6.683884 44 H 7.989677 6.364156 7.067371 4.607780 3.129214 45 H 4.428913 8.667982 12.652652 7.015454 7.899719 46 H 4.904782 7.478037 10.168792 4.045812 6.162120 47 H 6.771400 10.836529 14.517370 8.493471 9.610993 48 H 7.113951 9.933453 12.431689 6.285136 8.261718 6 7 8 9 10 6 N 0.000000 7 N 5.093872 0.000000 8 N 6.965375 2.252685 0.000000 9 N 7.608588 10.732711 12.733381 0.000000 10 C 3.231032 2.969147 4.488066 10.390982 0.000000 11 C 2.494445 4.447380 5.929845 10.046225 1.559949 12 C 3.587398 2.425714 3.605246 10.452475 1.545800 13 C 4.669498 3.409311 4.386263 11.830004 1.533406 14 C 3.018696 5.376510 7.009953 10.085417 2.550058 15 C 1.298410 4.884404 6.488621 8.867694 2.553584 16 C 5.519617 4.296032 4.660130 12.929227 2.574570 17 C 5.495453 3.688778 4.700511 12.221547 2.546877 18 C 1.376538 5.988217 7.756346 6.861724 4.435859 19 C 6.849062 5.215023 5.202920 14.224246 3.864197 20 C 6.830160 4.713695 5.236725 13.573422 3.841978 21 C 6.059526 2.196954 1.323589 12.315321 3.594887 22 C 2.313969 6.459832 7.932387 7.769689 4.804962 23 C 7.391217 5.364008 5.450426 14.494110 4.329288 24 C 2.453236 6.715198 8.616274 5.392293 5.549714 25 C 6.403331 1.322766 1.352570 11.779435 4.116816 26 C 3.743584 7.843474 9.628957 4.830630 6.819521 27 C 2.828323 6.593613 8.676944 4.831220 5.637046 28 C 4.877517 8.717807 10.571883 3.509222 7.924431 29 C 4.213423 7.607580 9.708965 3.509459 6.928461 30 C 5.069993 8.616267 10.612918 2.590976 7.976496 31 C 6.464283 9.754683 11.758540 1.162664 9.295754 32 H 3.327768 4.959193 6.082607 10.933768 2.142261 33 H 2.973506 2.730992 4.162070 9.481180 2.159815 34 H 4.068056 3.300852 3.916559 11.132523 2.193591 35 H 2.788845 5.287421 7.161710 9.302590 2.828847 36 H 4.057095 5.499164 6.959217 11.051069 2.764492 37 H 3.250411 6.381109 7.969325 10.119509 3.498868 38 H 3.788998 1.921083 4.050877 9.739644 1.932029 39 H 5.268677 3.537900 4.939564 11.520566 2.709161 40 H 7.581047 6.051615 5.758118 15.063365 4.726864 41 H 7.571779 5.289398 5.822714 13.982366 4.712032 42 H 6.410622 3.226026 2.152659 12.919566 4.004140 43 H 3.358020 7.318696 8.674551 7.741225 5.824123 44 H 7.106052 2.102384 2.149528 11.945202 4.950610 45 H 4.108467 8.207062 9.827597 5.631446 7.095051 46 H 2.446467 5.910984 8.072774 5.650423 4.878959 47 H 5.844313 9.637564 11.410484 3.492106 8.893768 48 H 4.842074 7.792391 9.957029 3.492742 7.270013 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066595 0.000000 15 C 1.504677 2.906202 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813337 4.486573 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672387 4.450070 5.905613 4.275582 2.218706 19 C 4.435434 4.400204 2.450312 4.832649 5.824593 20 C 4.744325 4.800108 2.441085 4.681997 6.168760 21 C 4.896139 2.530894 3.609401 6.111052 5.431425 22 C 3.910861 4.571910 6.187062 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174553 6.526059 24 C 4.938479 5.579393 7.045109 5.325978 3.582492 25 C 5.634062 3.474977 4.213486 6.560472 6.142903 26 C 6.169029 6.680339 8.326394 6.619386 4.728362 27 C 5.218735 5.879396 7.078522 5.346623 4.120672 28 C 7.360457 7.819866 9.434196 7.689480 5.975600 29 C 6.581110 7.145137 8.348387 6.620415 5.505804 30 C 7.542311 8.028141 9.449009 7.694520 6.305354 31 C 8.916469 9.353532 10.749545 8.998836 7.715509 32 H 1.094338 2.812374 2.633424 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149490 2.579417 34 H 2.762768 1.089946 2.829965 4.230686 3.124617 35 H 2.165285 4.185053 3.537851 1.091004 2.743844 36 H 2.170605 4.234957 2.692042 1.092993 3.440920 37 H 2.162965 4.699323 4.008163 1.093023 2.718730 38 H 3.220059 2.409689 2.726980 3.781572 3.745990 39 H 3.762051 3.869208 2.130366 3.645980 4.943627 40 H 5.145077 5.084906 3.426300 5.607272 6.464680 41 H 5.629091 5.707682 3.426358 5.391070 7.026979 42 H 5.086418 2.870324 3.919312 6.387191 5.615912 43 H 4.944806 5.449408 7.188720 5.797072 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821663 8.582001 6.943419 4.859582 46 H 4.565266 5.319909 6.249220 4.562508 3.713308 47 H 8.300213 8.702446 10.410425 8.674024 6.872180 48 H 7.043975 7.603616 8.609304 6.935455 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640203 6.814406 0.000000 19 C 1.384617 2.782722 7.998780 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745318 4.286225 6.826589 4.501890 4.967793 22 C 6.654420 7.289134 1.372956 8.007526 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917252 7.797271 1.469653 9.267136 9.165168 25 C 4.877485 4.314641 7.252740 5.542817 5.040405 26 C 9.117255 9.143808 2.509709 10.483632 10.510455 27 C 8.134065 7.595434 2.481104 9.431165 8.962645 28 C 10.316555 10.141577 3.778455 11.674554 11.520311 29 C 9.455121 8.764244 3.760558 10.735252 10.121040 30 C 10.473486 9.976804 4.270777 11.794311 11.348972 31 C 11.820096 11.195750 5.699069 13.126217 12.557841 32 H 2.736681 3.856279 4.305576 3.967595 4.823014 33 H 4.135622 4.487364 3.629000 5.466149 5.742806 34 H 2.891524 4.123745 4.787533 4.167548 5.117437 35 H 4.547962 3.839393 4.089617 5.566180 4.988431 36 H 3.346873 3.002572 5.342234 4.128445 3.842501 37 H 4.527266 4.630622 4.294421 5.488916 5.574105 38 H 4.015296 2.893611 4.928913 5.068973 4.213252 39 H 3.351924 1.084164 6.606348 3.866825 2.148122 40 H 2.152413 3.866108 8.650605 1.083441 3.410892 41 H 3.842251 2.165455 8.917690 3.400460 1.084122 42 H 3.676860 4.781642 7.099857 4.361810 5.342958 43 H 7.572987 8.328512 2.219779 8.915399 9.581953 44 H 5.763333 4.862448 7.957137 6.323667 5.493018 45 H 9.229142 9.525484 2.744169 10.600322 10.868298 46 H 7.384932 6.650381 2.668780 8.634353 8.002559 47 H 11.240518 11.164839 4.653910 12.608434 12.543367 48 H 9.804630 8.857509 4.628133 11.028443 10.178964 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039609 8.845009 0.000000 24 C 7.829624 2.537068 9.800785 0.000000 25 C 2.089270 7.654282 5.589881 7.957327 0.000000 26 C 8.832629 3.023195 11.093399 1.402932 9.030851 27 C 8.047956 3.775624 9.772357 1.402361 7.829746 28 C 9.883675 4.406604 12.200197 2.424394 9.869722 29 C 9.186407 4.956929 11.007035 2.425275 8.778918 30 C 10.048894 5.215254 12.166253 2.801318 9.758949 31 C 11.281007 6.619915 13.437593 4.229629 10.842780 32 H 4.931907 4.210316 4.841199 5.685562 6.023755 33 H 3.201050 3.814160 6.125388 4.663076 3.870511 34 H 2.644231 4.596510 5.107456 6.057382 4.134354 35 H 6.395111 4.866669 5.723228 4.890122 6.515689 36 H 6.130191 5.780589 4.312068 6.390248 6.560777 37 H 6.992300 4.638643 5.929247 5.349219 7.579695 38 H 3.676267 5.656397 5.115770 5.627224 3.138913 39 H 4.673758 7.271883 3.372220 7.420035 4.258741 40 H 5.013413 8.508984 2.162167 9.982602 6.291852 41 H 5.752767 9.428336 2.144646 9.837156 5.505429 42 H 1.081205 6.933261 5.137683 8.217548 3.149055 43 H 7.602554 1.080620 9.816406 2.947109 8.460673 44 H 3.135041 8.473533 6.176472 8.521512 1.081467 45 H 8.943831 2.725095 11.329521 2.165031 9.367180 46 H 7.484434 4.041591 8.876830 2.146438 7.167130 47 H 10.711759 5.065639 13.185139 3.407462 10.755951 48 H 9.546949 5.899341 11.167878 3.408633 8.921549 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137020 8.074144 7.515976 8.388975 33 H 5.702490 5.026013 6.817187 6.260351 7.062900 34 H 7.053602 6.556013 8.283091 7.862499 8.645879 35 H 6.244969 4.653525 7.180737 5.842713 7.012858 36 H 7.699552 6.337441 8.754587 7.578599 8.706223 37 H 6.537542 5.502367 7.626177 6.755817 7.725580 38 H 6.922915 5.327636 7.787132 6.403560 7.564791 39 H 8.795933 7.039963 9.685879 8.116402 9.387828 40 H 11.140760 10.254025 12.380391 11.585555 12.589350 41 H 11.208733 9.502869 12.145388 10.583474 11.865334 42 H 9.153910 8.592561 10.284679 9.786748 10.578026 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592694 8.247074 10.320180 9.076859 10.086879 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383245 3.255803 0.000000 34 H 10.010124 2.600615 1.779354 0.000000 35 H 8.253087 3.058782 4.262403 4.742003 0.000000 36 H 9.983802 2.497201 4.715110 4.522257 1.776199 37 H 9.031820 2.474098 4.856207 4.871228 1.774236 38 H 8.735655 4.031688 2.595637 3.460937 3.485597 39 H 10.538134 4.316428 4.524816 4.583171 3.536988 40 H 13.947922 4.492466 6.144168 4.647935 6.436418 41 H 13.011162 5.802983 6.595909 6.117649 5.550411 42 H 11.855992 4.892690 3.584180 2.543370 6.828185 43 H 6.630470 5.142543 4.653841 5.377277 5.923112 44 H 11.074936 6.955244 4.764895 5.186570 7.110788 45 H 4.579412 6.841222 5.856261 7.034226 6.728348 46 H 4.595253 5.568600 4.593240 6.087294 3.763464 47 H 2.674679 8.952491 7.678710 9.101088 8.210810 48 H 2.674657 8.044199 6.785245 8.412983 6.041942 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982988 4.816796 0.000000 39 H 3.162427 4.703816 2.407403 0.000000 40 H 4.931215 6.133255 6.047594 4.950175 0.000000 41 H 4.514493 6.282100 4.762324 2.498997 4.299214 42 H 6.394158 7.165924 4.506790 5.344426 4.653172 43 H 6.815873 5.598953 6.650989 8.332534 9.348851 44 H 7.244243 8.325867 3.662455 4.640440 7.107579 45 H 8.027124 6.782339 7.417432 9.289700 11.168834 46 H 5.484308 4.851040 4.469565 6.040021 9.508677 47 H 9.750161 8.557830 8.798254 10.735754 13.276473 48 H 7.809736 7.143730 6.524878 8.104725 11.935981 41 42 43 44 45 41 H 0.000000 42 H 6.217646 0.000000 43 H 10.473571 7.597244 0.000000 44 H 5.767291 4.166342 9.282221 0.000000 45 H 11.639321 9.143325 2.246277 10.010416 0.000000 46 H 8.494868 8.088698 4.796007 7.561254 4.296996 47 H 13.190807 11.066139 4.697557 11.211895 2.451821 48 H 10.536365 10.233331 6.345079 9.105645 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760334 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871850843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3167 620. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000387 -0.000002896 -0.000001921 2 9 0.000000297 -0.000002223 -0.000000757 3 9 -0.000000105 0.000001162 -0.000000183 4 8 -0.000000141 0.000001336 0.000000558 5 7 0.000000062 -0.000001115 0.000002643 6 7 0.000000126 -0.000000217 -0.000001219 7 7 -0.000000189 0.000000277 0.000003457 8 7 -0.000000090 -0.000001094 0.000004676 9 7 -0.000000281 0.000002488 -0.000000041 10 6 0.000000012 0.000000070 0.000000048 11 6 0.000000181 -0.000000432 -0.000001489 12 6 0.000000074 -0.000001226 0.000001169 13 6 -0.000000059 0.000000320 -0.000000027 14 6 0.000000029 0.000000976 -0.000002665 15 6 0.000000246 -0.000000939 -0.000001525 16 6 0.000000059 -0.000000853 -0.000000255 17 6 -0.000000285 0.000001773 0.000000245 18 6 0.000000134 -0.000001008 -0.000001420 19 6 0.000000160 -0.000000555 -0.000000408 20 6 -0.000000283 0.000002061 0.000000290 21 6 -0.000000052 -0.000001724 0.000003544 22 6 0.000000445 -0.000002546 -0.000001735 23 6 -0.000000100 0.000000920 -0.000000231 24 6 0.000000093 -0.000000323 -0.000001039 25 6 -0.000000415 0.000000154 0.000004936 26 6 0.000000230 -0.000001136 -0.000001175 27 6 -0.000000106 0.000001265 -0.000000745 28 6 0.000000086 -0.000000461 -0.000000847 29 6 -0.000000246 0.000001967 -0.000000410 30 6 -0.000000081 0.000001137 -0.000000565 31 6 -0.000000228 0.000001846 -0.000000220 32 1 0.000000270 -0.000001271 -0.000001991 33 1 0.000000102 -0.000001403 0.000001336 34 1 0.000000215 -0.000002393 0.000000831 35 1 -0.000000089 0.000001932 -0.000002261 36 1 -0.000000018 0.000001442 -0.000002689 37 1 0.000000127 0.000000686 -0.000003796 38 1 -0.000000278 0.000001415 0.000001695 39 1 -0.000000335 0.000002673 0.000000629 40 1 0.000000205 -0.000001483 -0.000000758 41 1 -0.000000409 0.000003195 0.000000513 42 1 0.000000133 -0.000002926 0.000003206 43 1 0.000000510 -0.000003469 -0.000001842 44 1 -0.000000428 0.000000976 0.000005653 45 1 0.000000391 -0.000002346 -0.000001481 46 1 -0.000000177 0.000001870 -0.000000602 47 1 0.000000191 -0.000001079 -0.000000987 48 1 -0.000000372 0.000003174 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 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 0.000000159 RMS 0.000000029 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 49 DE= 5.46D-12 DEPred=-3.29D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00183 0.00274 0.00330 0.00470 Eigenvalues --- 0.00547 0.00992 0.01231 0.01473 0.01521 Eigenvalues --- 0.01804 0.01872 0.01938 0.01944 0.02070 Eigenvalues --- 0.02117 0.02142 0.02151 0.02172 0.02188 Eigenvalues --- 0.02200 0.02203 0.02217 0.02219 0.02239 Eigenvalues --- 0.02256 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02519 0.02827 0.02955 0.03830 0.04606 Eigenvalues --- 0.04817 0.04942 0.05400 0.05459 0.05615 Eigenvalues --- 0.05691 0.05872 0.06074 0.06317 0.07016 Eigenvalues --- 0.07048 0.08111 0.08925 0.09313 0.12170 Eigenvalues --- 0.13506 0.14265 0.14993 0.15479 0.15984 Eigenvalues --- 0.15997 0.16005 0.16007 0.16014 0.16027 Eigenvalues --- 0.16050 0.16103 0.16182 0.16511 0.16753 Eigenvalues --- 0.17631 0.18554 0.20078 0.21794 0.22020 Eigenvalues --- 0.22501 0.22768 0.23272 0.23706 0.23996 Eigenvalues --- 0.24194 0.24254 0.24539 0.24710 0.24914 Eigenvalues --- 0.25011 0.25071 0.25883 0.26463 0.26594 Eigenvalues --- 0.27518 0.28272 0.29424 0.29601 0.30900 Eigenvalues --- 0.32027 0.33052 0.33892 0.34437 0.34456 Eigenvalues --- 0.34514 0.34549 0.34816 0.35161 0.35281 Eigenvalues --- 0.35404 0.35430 0.35460 0.35507 0.35531 Eigenvalues --- 0.35578 0.35649 0.35872 0.35976 0.36177 Eigenvalues --- 0.36512 0.40870 0.41772 0.42396 0.42563 Eigenvalues --- 0.42828 0.43489 0.45022 0.45432 0.45979 Eigenvalues --- 0.46509 0.46983 0.47527 0.47632 0.47717 Eigenvalues --- 0.48473 0.48848 0.49707 0.49902 0.52403 Eigenvalues --- 0.53202 0.54448 0.55919 0.57129 0.61578 Eigenvalues --- 0.63756 0.65243 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.19796570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67417 0.32583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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-0.00000 -0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D87 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11934 0.00000 0.00002 0.00001 0.00003 -3.11931 D90 0.02249 0.00000 0.00002 0.00001 0.00003 0.02252 D91 0.02106 0.00000 0.00002 0.00001 0.00003 0.02109 D92 -3.12029 0.00000 0.00002 0.00001 0.00003 -3.12026 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D106 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.669123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701239 2.561148 2 9 0 -3.564276 -1.136547 1.728035 3 9 0 -6.998697 -1.092972 -1.444080 4 8 0 -0.864832 0.296931 -1.249648 5 7 0 -2.136030 2.031918 0.742840 6 7 0 1.551058 -1.019859 0.226888 7 7 0 -1.834006 2.740200 -0.365502 8 7 0 -3.515843 3.729765 0.760007 9 7 0 8.659847 0.910560 -1.678157 10 6 0 -1.554993 -0.206814 -0.135052 11 6 0 -0.884041 -1.560002 0.255007 12 6 0 -1.434366 0.798749 1.032762 13 6 0 -3.029967 -0.450544 -0.476198 14 6 0 -0.801520 -2.504275 -0.945450 15 6 0 0.479772 -1.381617 0.865126 16 6 0 -3.962329 -0.899194 0.459715 17 6 0 -3.507836 -0.231900 -1.769788 18 6 0 2.651014 -0.965476 1.052718 19 6 0 -5.296968 -1.122623 0.166487 20 6 0 -4.838914 -0.442223 -2.115264 21 6 0 -3.140280 2.632368 1.397628 22 6 0 2.402194 -1.304159 2.359772 23 6 0 -5.712394 -0.884576 -1.134746 24 6 0 3.947891 -0.566657 0.487974 25 6 0 -2.691334 3.746104 -0.312077 26 6 0 5.110712 -0.517434 1.271328 27 6 0 4.034010 -0.224324 -0.869232 28 6 0 6.322858 -0.138573 0.720269 29 6 0 5.241296 0.156054 -1.432117 30 6 0 6.395149 0.201125 -0.638444 31 6 0 7.643577 0.592232 -1.211626 32 1 0 -1.525266 -2.012113 1.017897 33 1 0 -0.377236 1.029859 1.187193 34 1 0 -1.850603 0.392119 1.954382 35 1 0 -0.146630 -2.086573 -1.711565 36 1 0 -1.792516 -2.664866 -1.377621 37 1 0 -0.401238 -3.472219 -0.633106 38 1 0 -1.066721 1.250775 -1.305422 39 1 0 -2.801719 0.106010 -2.519873 40 1 0 -5.983994 -1.469812 0.928916 41 1 0 -5.197444 -0.269370 -3.123678 42 1 0 -3.552947 2.246184 2.319351 43 1 0 3.084808 -1.343941 3.196548 44 1 0 -2.712747 4.514235 -1.073055 45 1 0 5.075792 -0.778099 2.323863 46 1 0 3.135946 -0.261043 -1.475324 47 1 0 7.215843 -0.104372 1.335076 48 1 0 5.296861 0.419044 -2.483129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057238 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711819 3.122598 4.813955 7 N 5.913724 4.733487 6.521547 2.773188 1.349557 8 N 7.137432 4.961897 6.344058 4.780264 2.187891 9 N 9.346041 12.853869 15.787936 9.554039 11.120684 10 C 3.849522 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835015 12 C 3.655165 2.960623 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254211 9.968310 4.388136 5.656517 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133880 4.647119 21 C 5.939134 3.807055 6.069666 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124926 5.859978 23 C 7.489833 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635127 11.128236 5.189163 6.620546 25 C 7.055230 5.363242 6.576584 4.013968 2.087977 26 C 4.698415 8.709035 12.423465 6.536485 7.700244 27 C 4.972846 8.081578 11.081771 4.941162 6.764525 28 C 6.072906 9.988341 13.529934 7.465462 8.732944 29 C 6.289797 9.444336 12.303563 6.110478 7.916706 30 C 6.761411 10.323746 13.480314 7.286294 8.834068 31 C 8.185730 11.715214 14.740764 8.513617 10.076375 32 H 2.767326 2.329908 6.071622 3.302971 4.099131 33 H 3.258648 3.891407 7.434633 2.590971 2.072421 34 H 3.393650 2.307537 6.344913 3.353597 2.058699 35 H 4.382885 4.941023 6.928898 2.531852 5.190741 36 H 4.786460 3.888443 5.438712 3.106318 5.164700 37 H 3.829685 4.586410 7.060096 3.847276 5.932811 38 H 5.193035 4.597711 6.379711 0.976569 2.439053 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933488 2.569960 2.608207 5.837238 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442255 42 H 5.844794 3.434044 6.098079 4.874762 2.130481 43 H 2.445334 6.812478 11.102950 6.169342 6.683880 44 H 7.989663 6.364161 7.067375 4.607779 3.129213 45 H 4.428915 8.668003 12.652661 7.015461 7.899759 46 H 4.904781 7.478034 10.168780 4.045799 6.162114 47 H 6.771401 10.836548 14.517376 8.493477 9.611035 48 H 7.113951 9.933454 12.431676 6.285129 8.261725 6 7 8 9 10 6 N 0.000000 7 N 5.093881 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608587 10.732734 12.733420 0.000000 10 C 3.231036 2.969148 4.488064 10.390988 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587413 2.425713 3.605245 10.452498 1.545800 13 C 4.669500 3.409314 4.386259 11.830006 1.533406 14 C 3.018690 5.376512 7.009950 10.085406 2.550058 15 C 1.298410 4.884402 6.488623 8.867693 2.553583 16 C 5.519620 4.296037 4.660128 12.929232 2.574570 17 C 5.495453 3.688780 4.700502 12.221543 2.546878 18 C 1.376538 5.988221 7.756359 6.861724 4.435861 19 C 6.849064 5.215028 5.202917 14.224248 3.864197 20 C 6.830159 4.713698 5.236716 13.573416 3.841978 21 C 6.059542 2.196954 1.323589 12.315359 3.594885 22 C 2.313969 6.459825 7.932389 7.769689 4.804960 23 C 7.391217 5.364013 5.450420 14.494106 4.329288 24 C 2.453236 6.715210 8.616296 5.392293 5.549718 25 C 6.403341 1.322766 1.352570 11.779465 4.116815 26 C 3.743584 7.843500 9.628998 4.830630 6.819531 27 C 2.828323 6.593615 8.676954 4.831219 5.637046 28 C 4.877516 8.717835 10.571927 3.509222 7.924441 29 C 4.213422 7.607587 9.708981 3.509459 6.928462 30 C 5.069993 8.616286 10.612951 2.590976 7.976501 31 C 6.464282 9.754705 11.758576 1.162664 9.295761 32 H 3.327767 4.959192 6.082604 10.933766 2.142261 33 H 2.973524 2.730990 4.162071 9.481209 2.159816 34 H 4.068072 3.300852 3.916560 11.132550 2.193591 35 H 2.788839 5.287425 7.161708 9.302577 2.828847 36 H 4.057090 5.499167 6.959211 11.051058 2.764492 37 H 3.250403 6.381111 7.969323 10.119493 3.498868 38 H 3.789000 1.921083 4.050875 9.739651 1.932029 39 H 5.268675 3.537900 4.939554 11.520559 2.709161 40 H 7.581049 6.051622 5.758117 15.063369 4.726865 41 H 7.571777 5.289400 5.822704 13.982355 4.712032 42 H 6.410640 3.226026 2.152659 12.919608 4.004137 43 H 3.358020 7.318684 8.674551 7.741226 5.824120 44 H 7.106059 2.102384 2.149528 11.945229 4.950610 45 H 4.108467 8.207095 9.827649 5.631446 7.095064 46 H 2.446467 5.910971 8.072766 5.650422 4.878952 47 H 5.844312 9.637599 11.410539 3.492106 8.893780 48 H 4.842073 7.792391 9.957035 3.492742 7.270011 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450082 5.905615 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571911 6.187063 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579410 7.045112 5.325971 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680367 8.326402 6.619375 4.728363 27 C 5.218734 5.879405 7.078519 5.346620 4.120671 28 C 7.360456 7.819895 9.434203 7.689468 5.975600 29 C 6.581109 7.145149 8.348385 6.620409 5.505803 30 C 7.542310 8.028163 9.449011 7.694511 6.305353 31 C 8.916467 9.353555 10.749547 8.998825 7.715509 32 H 1.094338 2.812371 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829964 4.230685 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234955 2.692038 1.092993 3.440920 37 H 2.162965 4.699323 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943626 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426359 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615918 43 H 4.944806 5.449407 7.188720 5.797074 3.496164 44 H 6.481070 4.457976 5.010578 7.275201 6.979240 45 H 6.356976 6.821697 8.582014 6.943406 4.859583 46 H 4.565264 5.319907 6.249211 4.562510 3.713307 47 H 8.300213 8.702479 10.410435 8.674009 6.872180 48 H 7.043973 7.603623 8.609298 6.935452 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286216 6.826605 4.501885 4.967784 22 C 6.654425 7.289133 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917257 7.797269 1.469653 9.267139 9.165166 25 C 4.877488 4.314639 7.252747 5.542820 5.040403 26 C 9.117265 9.143811 2.509710 10.483641 10.510457 27 C 8.134064 7.595427 2.481104 9.431162 8.962637 28 C 10.316565 10.141579 3.778455 11.674562 11.520312 29 C 9.455120 8.764236 3.760558 10.735249 10.121030 30 C 10.473491 9.976801 4.270777 11.794314 11.348968 31 C 11.820101 11.195746 5.699069 13.126219 12.557835 32 H 2.736682 3.856284 4.305576 3.967597 4.823019 33 H 4.135622 4.487363 3.629014 5.466149 5.742806 34 H 2.891523 4.123744 4.787548 4.167547 5.117436 35 H 4.547955 3.839389 4.089613 5.566172 4.988426 36 H 3.346862 3.002572 5.342231 4.128434 3.842499 37 H 4.527260 4.630622 4.294416 5.488909 5.574103 38 H 4.015298 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781631 7.099877 4.361800 5.342944 43 H 7.572992 8.328511 2.219779 8.915404 9.581953 44 H 5.763337 4.862447 7.957140 6.323672 5.493019 45 H 9.229157 9.525491 2.744170 10.600336 10.868305 46 H 7.384926 6.650368 2.668779 8.634345 8.002545 47 H 11.240531 11.164843 4.653911 12.608445 12.543371 48 H 9.804626 8.857497 4.628133 11.028437 10.178950 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829648 2.537068 9.800785 0.000000 25 C 2.089270 7.654277 5.589882 7.957342 0.000000 26 C 8.832671 3.023196 11.093404 1.402932 9.030883 27 C 8.047968 3.775624 9.772350 1.402361 7.829750 28 C 9.883719 4.406605 12.200200 2.424394 9.869757 29 C 9.186425 4.956929 11.007028 2.425275 8.778928 30 C 10.048927 5.215254 12.166251 2.801318 9.758974 31 C 11.281043 6.619915 13.437590 4.229629 10.842808 32 H 4.931903 4.210317 4.841203 5.685561 6.023753 33 H 3.201052 3.814159 6.125388 4.663098 3.870510 34 H 2.644231 4.596518 5.107455 6.057403 4.134354 35 H 6.395110 4.866669 5.723221 4.890114 6.515690 36 H 6.130184 5.780590 4.312060 6.390242 6.560776 37 H 6.992296 4.638646 5.929242 5.349209 7.579695 38 H 3.676265 5.656386 5.115773 5.627225 3.138912 39 H 4.673748 7.271879 3.372220 7.420031 4.258736 40 H 5.013411 8.508992 2.162167 9.982608 6.291856 41 H 5.752757 9.428335 2.144646 9.837152 5.505426 42 H 1.081205 6.933272 5.137670 8.217577 3.149054 43 H 7.602557 1.080620 9.816409 2.947110 8.460664 44 H 3.135040 8.473525 6.176475 8.521524 1.081467 45 H 8.943883 2.725097 11.329531 2.165031 9.367222 46 H 7.484430 4.041590 8.876819 2.146438 7.167117 47 H 10.711813 5.065640 13.185145 3.407463 10.755996 48 H 9.546959 5.899340 11.167867 3.408633 8.921550 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702522 5.026027 6.817221 6.260369 7.062928 34 H 7.053634 6.556025 8.283123 7.862514 8.645904 35 H 6.244957 4.653520 7.180723 5.842706 7.012847 36 H 7.699542 6.337438 8.754575 7.578593 8.706213 37 H 6.537524 5.502364 7.626158 6.755810 7.725566 38 H 6.922924 5.327630 7.787142 6.403558 7.564796 39 H 8.795933 7.039953 9.685878 8.116391 9.387822 40 H 11.140771 10.254023 12.380401 11.585554 12.589354 41 H 11.208732 9.502858 12.145385 10.583461 11.865326 42 H 9.153956 8.592577 10.284729 9.786770 10.578064 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592723 8.247073 10.320212 9.076865 10.086901 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383274 3.255799 0.000000 34 H 10.010150 2.600611 1.779354 0.000000 35 H 8.253075 3.058782 4.262409 4.742004 0.000000 36 H 9.983791 2.497201 4.715112 4.522253 1.776199 37 H 9.031804 2.474098 4.856209 4.871227 1.774236 38 H 8.735661 4.031688 2.595636 3.460936 3.485601 39 H 10.538127 4.316432 4.524815 4.583169 3.536988 40 H 13.947926 4.492467 6.144168 4.647934 6.436409 41 H 13.011153 5.802989 6.595909 6.117647 5.550407 42 H 11.856032 4.892685 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653835 5.377282 5.923113 44 H 11.074961 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841221 5.856299 7.034264 6.728334 46 H 4.595253 5.568599 4.593242 6.087296 3.763466 47 H 2.674679 8.952490 7.678750 9.101125 8.210794 48 H 2.674657 8.044198 6.785258 8.412993 6.041938 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816798 0.000000 39 H 3.162433 4.703819 2.407404 0.000000 40 H 4.931202 6.133246 6.047597 4.950175 0.000000 41 H 4.514493 6.282100 4.762327 2.498997 4.299214 42 H 6.394148 7.165919 4.506787 5.344415 4.653164 43 H 6.815875 5.598959 6.650976 8.332528 9.348860 44 H 7.244244 8.325867 3.662454 4.640436 7.107585 45 H 8.027112 6.782316 7.417446 9.289704 11.168850 46 H 5.484309 4.851047 4.469549 6.040006 9.508670 47 H 9.750148 8.557807 8.798268 10.735755 13.276486 48 H 7.809732 7.143727 6.524871 8.104710 11.935976 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473570 7.597254 0.000000 44 H 5.767291 4.166342 9.282208 0.000000 45 H 11.639325 9.143382 2.246280 10.010454 0.000000 46 H 8.494853 8.088698 4.796006 7.561237 4.296996 47 H 13.190807 11.066198 4.697559 11.211937 2.451821 48 H 10.536349 10.233345 6.345079 9.105642 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760335 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869492077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000439 -0.000002885 -0.000001926 2 9 0.000000279 -0.000002235 -0.000000712 3 9 -0.000000176 0.000001156 -0.000000208 4 8 -0.000000246 0.000001327 0.000000554 5 7 -0.000000047 -0.000001019 0.000002835 6 7 0.000000097 -0.000000120 -0.000001176 7 7 -0.000000272 0.000000309 0.000003468 8 7 -0.000000038 -0.000001144 0.000004846 9 7 -0.000000358 0.000002442 0.000000017 10 6 -0.000000014 -0.000000062 0.000000106 11 6 0.000000086 -0.000000313 -0.000001586 12 6 0.000000092 -0.000001362 0.000001240 13 6 -0.000000029 0.000000349 -0.000000013 14 6 0.000000031 0.000001026 -0.000002614 15 6 0.000000249 -0.000001024 -0.000001610 16 6 0.000000192 -0.000000788 -0.000000387 17 6 -0.000000162 0.000001755 0.000000389 18 6 0.000000225 -0.000001070 -0.000001422 19 6 0.000000040 -0.000000564 -0.000000496 20 6 -0.000000266 0.000002078 0.000000230 21 6 -0.000000008 -0.000001841 0.000003519 22 6 0.000000442 -0.000002559 -0.000001732 23 6 -0.000000047 0.000000899 -0.000000060 24 6 0.000000096 -0.000000321 -0.000001078 25 6 -0.000000372 0.000000237 0.000004680 26 6 0.000000064 -0.000001148 -0.000001218 27 6 -0.000000132 0.000001198 -0.000000576 28 6 0.000000081 -0.000000443 -0.000000780 29 6 -0.000000337 0.000001938 -0.000000503 30 6 -0.000000202 0.000001103 -0.000000485 31 6 0.000000112 0.000001976 -0.000000417 32 1 0.000000267 -0.000001301 -0.000001985 33 1 0.000000084 -0.000001383 0.000001335 34 1 0.000000242 -0.000002367 0.000000816 35 1 -0.000000096 0.000001922 -0.000002257 36 1 -0.000000014 0.000001426 -0.000002692 37 1 0.000000153 0.000000669 -0.000003809 38 1 -0.000000263 0.000001398 0.000001657 39 1 -0.000000353 0.000002665 0.000000585 40 1 0.000000229 -0.000001473 -0.000000756 41 1 -0.000000404 0.000003203 0.000000500 42 1 0.000000187 -0.000002897 0.000003128 43 1 0.000000530 -0.000003468 -0.000001821 44 1 -0.000000451 0.000001036 0.000005616 45 1 0.000000356 -0.000002311 -0.000001453 46 1 -0.000000161 0.000001870 -0.000000621 47 1 0.000000218 -0.000001040 -0.000000980 48 1 -0.000000339 0.000003157 -0.000000150 ------------------------------------------------------------------- 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 0.000000292 RMS 0.000000041 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= -2.18D-11 DEPred=-5.67D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00177 0.00278 0.00338 0.00477 Eigenvalues --- 0.00544 0.00996 0.01239 0.01481 0.01518 Eigenvalues --- 0.01804 0.01866 0.01939 0.01946 0.02071 Eigenvalues --- 0.02120 0.02142 0.02152 0.02172 0.02188 Eigenvalues --- 0.02202 0.02204 0.02219 0.02220 0.02240 Eigenvalues --- 0.02259 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02519 0.02838 0.02943 0.03832 0.04736 Eigenvalues --- 0.04852 0.04948 0.05399 0.05464 0.05618 Eigenvalues --- 0.05699 0.05889 0.06087 0.06352 0.07032 Eigenvalues --- 0.07073 0.08111 0.08994 0.09312 0.12217 Eigenvalues --- 0.13524 0.14717 0.15149 0.15519 0.15984 Eigenvalues --- 0.15998 0.16006 0.16007 0.16021 0.16028 Eigenvalues --- 0.16051 0.16116 0.16180 0.16514 0.16733 Eigenvalues --- 0.17622 0.18625 0.20226 0.21784 0.21992 Eigenvalues --- 0.22500 0.22784 0.23290 0.23870 0.24037 Eigenvalues --- 0.24226 0.24287 0.24561 0.24747 0.24945 Eigenvalues --- 0.25016 0.25128 0.25894 0.26628 0.26691 Eigenvalues --- 0.27967 0.28288 0.29425 0.29755 0.30924 Eigenvalues --- 0.32100 0.33070 0.33936 0.34440 0.34468 Eigenvalues --- 0.34520 0.34569 0.34818 0.35184 0.35282 Eigenvalues --- 0.35407 0.35428 0.35461 0.35513 0.35536 Eigenvalues --- 0.35582 0.35661 0.35871 0.35991 0.36329 Eigenvalues --- 0.36725 0.41224 0.42055 0.42399 0.42655 Eigenvalues --- 0.42800 0.43812 0.44983 0.45436 0.46062 Eigenvalues --- 0.46521 0.47050 0.47547 0.47653 0.47736 Eigenvalues --- 0.48505 0.48845 0.49848 0.50499 0.52391 Eigenvalues --- 0.53210 0.54544 0.55942 0.57155 0.61592 Eigenvalues --- 0.63789 0.65499 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.27225791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43507 0.56493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 -0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 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2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21245 0.00000 -0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 -0.00000 -0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 0.00000 0.00000 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D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.370515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701263 2.561139 2 9 0 -3.564272 -1.136541 1.728039 3 9 0 -6.998705 -1.092960 -1.444065 4 8 0 -0.864835 0.296922 -1.249657 5 7 0 -2.136018 2.031916 0.742834 6 7 0 1.551055 -1.019863 0.226885 7 7 0 -1.833999 2.740194 -0.365512 8 7 0 -3.515823 3.729770 0.760008 9 7 0 8.659841 0.910587 -1.678142 10 6 0 -1.554992 -0.206819 -0.135058 11 6 0 -0.884043 -1.560009 0.255001 12 6 0 -1.434358 0.798745 1.032755 13 6 0 -3.029968 -0.450545 -0.476197 14 6 0 -0.801525 -2.504281 -0.945457 15 6 0 0.479770 -1.381628 0.865120 16 6 0 -3.962329 -0.899189 0.459720 17 6 0 -3.507841 -0.231902 -1.769786 18 6 0 2.651012 -0.965485 1.052715 19 6 0 -5.296970 -1.122613 0.166497 20 6 0 -4.838920 -0.442221 -2.115258 21 6 0 -3.140261 2.632373 1.397628 22 6 0 2.402192 -1.304179 2.359767 23 6 0 -5.712399 -0.884569 -1.134735 24 6 0 3.947887 -0.566658 0.487975 25 6 0 -2.691322 3.746102 -0.312083 26 6 0 5.110704 -0.517421 1.271334 27 6 0 4.034010 -0.224331 -0.869232 28 6 0 6.322849 -0.138552 0.720278 29 6 0 5.241296 0.156053 -1.432114 30 6 0 6.395145 0.201138 -0.638436 31 6 0 7.643572 0.592252 -1.211615 32 1 0 -1.525270 -2.012119 1.017890 33 1 0 -0.377226 1.029851 1.187181 34 1 0 -1.850592 0.392118 1.954377 35 1 0 -0.146633 -2.086580 -1.711572 36 1 0 -1.792521 -2.664869 -1.377627 37 1 0 -0.401245 -3.472226 -0.633114 38 1 0 -1.066722 1.250766 -1.305432 39 1 0 -2.801725 0.106002 -2.519875 40 1 0 -5.983995 -1.469798 0.928929 41 1 0 -5.197453 -0.269369 -3.123671 42 1 0 -3.552923 2.246193 2.319354 43 1 0 3.084807 -1.343969 3.196542 44 1 0 -2.712737 4.514232 -1.073062 45 1 0 5.075781 -0.778078 2.323871 46 1 0 3.135949 -0.261060 -1.475329 47 1 0 7.215831 -0.104341 1.335090 48 1 0 5.296863 0.419038 -2.483128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596164 4.267136 6.292370 0.000000 5 N 5.057246 3.612431 6.180056 2.931916 0.000000 6 N 2.560017 5.332321 8.711820 3.122598 4.813945 7 N 5.913735 4.733485 6.521543 2.773187 1.349557 8 N 7.137439 4.961897 6.344062 4.780266 2.187891 9 N 9.346041 12.853861 15.787940 9.554038 11.120660 10 C 3.849526 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363493 2.390096 3.835016 12 C 3.655172 2.960623 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917948 4.080572 6.375381 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016252 4.302276 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745118 3.649662 18 C 2.535363 6.254205 9.968309 4.388139 5.656509 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939140 3.807055 6.069671 4.200001 1.340823 22 C 1.710497 6.002156 10.143501 5.124932 5.859978 23 C 7.489830 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635120 11.128236 5.189164 6.620532 25 C 7.055240 5.363240 6.576583 4.013969 2.087977 26 C 4.698415 8.709024 12.423462 6.536483 7.700221 27 C 4.972846 8.081574 11.081775 4.941165 6.764515 28 C 6.072905 9.988330 13.529933 7.465459 8.732919 29 C 6.289797 9.444331 12.303568 6.110480 7.916692 30 C 6.761410 10.323739 13.480316 7.286293 8.834047 31 C 8.185730 11.715206 14.740768 8.513615 10.076352 32 H 2.767324 2.329910 6.071620 3.302971 4.099133 33 H 3.258660 3.891407 7.434633 2.590971 2.072421 34 H 3.393654 2.307537 6.344913 3.353597 2.058699 35 H 4.382882 4.941028 6.928905 2.531850 5.190739 36 H 4.786457 3.888451 5.438719 3.106314 5.164701 37 H 3.829678 4.586415 7.060101 3.847274 5.932811 38 H 5.193044 4.597710 6.379709 0.976569 2.439054 39 H 6.457733 4.491120 4.495499 2.324102 3.846762 40 H 6.933484 2.569960 2.608207 5.837237 5.206108 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844797 3.434046 6.098088 4.874763 2.130481 43 H 2.445334 6.812473 11.102947 6.169350 6.683883 44 H 7.989673 6.364158 7.067373 4.607779 3.129213 45 H 4.428914 8.667989 12.652655 7.015457 7.899733 46 H 4.904781 7.478034 10.168787 4.045805 6.162112 47 H 6.771400 10.836535 14.517372 8.493473 9.611006 48 H 7.113951 9.933452 12.431684 6.285131 8.261714 6 7 8 9 10 6 N 0.000000 7 N 5.093874 0.000000 8 N 6.965378 2.252685 0.000000 9 N 7.608588 10.732713 12.733388 0.000000 10 C 3.231033 2.969148 4.488066 10.390983 0.000000 11 C 2.494444 4.447381 5.929845 10.046224 1.559949 12 C 3.587402 2.425714 3.605246 10.452479 1.545800 13 C 4.669499 3.409312 4.386262 11.830004 1.533406 14 C 3.018694 5.376510 7.009952 10.085415 2.550058 15 C 1.298410 4.884403 6.488621 8.867694 2.553584 16 C 5.519618 4.296034 4.660130 12.929228 2.574570 17 C 5.495453 3.688779 4.700508 12.221545 2.546878 18 C 1.376538 5.988217 7.756349 6.861724 4.435859 19 C 6.849062 5.215025 5.202919 14.224246 3.864197 20 C 6.830160 4.713696 5.236722 13.573420 3.841978 21 C 6.059530 2.196954 1.323589 12.315328 3.594887 22 C 2.313969 6.459830 7.932388 7.769689 4.804961 23 C 7.391217 5.364010 5.450424 14.494108 4.329288 24 C 2.453236 6.715200 8.616279 5.392293 5.549715 25 C 6.403333 1.322766 1.352570 11.779439 4.116816 26 C 3.743584 7.843482 9.628969 4.830630 6.819524 27 C 2.828323 6.593608 8.676942 4.831220 5.637044 28 C 4.877516 8.717815 10.571895 3.509223 7.924434 29 C 4.213423 7.607576 9.708964 3.509459 6.928460 30 C 5.069993 8.616269 10.612925 2.590976 7.976496 31 C 6.464283 9.754685 11.758546 1.162664 9.295755 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973510 2.730992 4.162071 9.481186 2.159815 34 H 4.068061 3.300852 3.916560 11.132529 2.193591 35 H 2.788844 5.287422 7.161709 9.302587 2.828847 36 H 4.057094 5.499164 6.959215 11.051067 2.764491 37 H 3.250409 6.381109 7.969325 10.119507 3.498868 38 H 3.788998 1.921083 4.050876 9.739644 1.932029 39 H 5.268677 3.537900 4.939560 11.520563 2.709161 40 H 7.581047 6.051618 5.758118 15.063366 4.726865 41 H 7.571778 5.289399 5.822710 13.982363 4.712032 42 H 6.410627 3.226026 2.152659 12.919575 4.004139 43 H 3.358020 7.318693 8.674551 7.741225 5.824122 44 H 7.106053 2.102384 2.149528 11.945205 4.950610 45 H 4.108467 8.207075 9.827615 5.631446 7.095056 46 H 2.446467 5.910973 8.072764 5.650423 4.878954 47 H 5.844313 9.637575 11.410501 3.492106 8.893772 48 H 4.842074 7.792384 9.957023 3.492742 7.270010 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813336 4.486574 17 C 3.570426 3.635355 1.396259 3.628688 4.915856 18 C 3.672386 4.450073 5.905613 4.275581 2.218706 19 C 4.435434 4.400204 2.450312 4.832647 5.824594 20 C 4.744326 4.800107 2.441085 4.681997 6.168760 21 C 4.896139 2.530894 3.609400 6.111051 5.431426 22 C 3.910861 4.571910 6.187063 4.756947 2.436324 23 C 5.069577 5.082637 2.795977 5.174552 6.526059 24 C 4.938479 5.579397 7.045110 5.325976 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680348 8.326396 6.619382 4.728362 27 C 5.218734 5.879396 7.078520 5.346623 4.120672 28 C 7.360457 7.819874 9.434198 7.689477 5.975600 29 C 6.581110 7.145137 8.348385 6.620415 5.505803 30 C 7.542311 8.028146 9.449009 7.694518 6.305354 31 C 8.916468 9.353536 10.749545 8.998834 7.715509 32 H 1.094338 2.812373 2.633425 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149490 2.579418 34 H 2.762769 1.089946 2.829965 4.230686 3.124618 35 H 2.165285 4.185053 3.537850 1.091004 2.743844 36 H 2.170605 4.234956 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220059 2.409688 2.726980 3.781573 3.745989 39 H 3.762052 3.869207 2.130365 3.645981 4.943627 40 H 5.145077 5.084906 3.426300 5.607270 6.464681 41 H 5.629092 5.707682 3.426358 5.391070 7.026979 42 H 5.086418 2.870324 3.919309 6.387190 5.615914 43 H 4.944806 5.449408 7.188720 5.797073 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979241 45 H 6.356976 6.821676 8.582006 6.943414 4.859582 46 H 4.565265 5.319904 6.249216 4.562511 3.713308 47 H 8.300213 8.702456 10.410429 8.674019 6.872180 48 H 7.043974 7.603614 8.609300 6.935456 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640204 6.814405 0.000000 19 C 1.384617 2.782722 7.998780 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745317 4.286222 6.826593 4.501889 4.967790 22 C 6.654421 7.289134 1.372956 8.007528 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917253 7.797270 1.469653 9.267137 9.165167 25 C 4.877487 4.314641 7.252741 5.542818 5.040404 26 C 9.117258 9.143809 2.509709 10.483635 10.510456 27 C 8.134064 7.595431 2.481104 9.431163 8.962642 28 C 10.316558 10.141578 3.778455 11.674556 11.520312 29 C 9.455119 8.764241 3.760558 10.735250 10.121036 30 C 10.473487 9.976803 4.270777 11.794312 11.348971 31 C 11.820097 11.195749 5.699069 13.126217 12.557839 32 H 2.736681 3.856281 4.305576 3.967596 4.823015 33 H 4.135622 4.487363 3.629004 5.466149 5.742806 34 H 2.891523 4.123744 4.787537 4.167547 5.117436 35 H 4.547960 3.839393 4.089616 5.566178 4.988430 36 H 3.346870 3.002572 5.342233 4.128442 3.842501 37 H 4.527264 4.630622 4.294420 5.488914 5.574104 38 H 4.015297 2.893612 4.928912 5.068974 4.213253 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650606 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676858 4.781638 7.099863 4.361807 5.342953 43 H 7.572988 8.328512 2.219779 8.915400 9.581953 44 H 5.763335 4.862448 7.957137 6.323669 5.493019 45 H 9.229147 9.525487 2.744169 10.600327 10.868301 46 H 7.384929 6.650375 2.668780 8.634349 8.002554 47 H 11.240522 11.164841 4.653911 12.608437 12.543369 48 H 9.804627 8.857504 4.628133 11.028440 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039607 8.845010 0.000000 24 C 7.829630 2.537068 9.800785 0.000000 25 C 2.089270 7.654280 5.589882 7.957329 0.000000 26 C 8.832642 3.023195 11.093400 1.402932 9.030861 27 C 8.047955 3.775624 9.772354 1.402361 7.829742 28 C 9.883688 4.406604 12.200198 2.424394 9.869732 29 C 9.186408 4.956929 11.007032 2.425275 8.778915 30 C 10.048901 5.215254 12.166252 2.801318 9.758953 31 C 11.281014 6.619915 13.437592 4.229629 10.842784 32 H 4.931906 4.210317 4.841200 5.685562 6.023755 33 H 3.201051 3.814160 6.125388 4.663082 3.870511 34 H 2.644231 4.596513 5.107455 6.057387 4.134354 35 H 6.395111 4.866668 5.723227 4.890120 6.515689 36 H 6.130189 5.780589 4.312066 6.390247 6.560777 37 H 6.992299 4.638645 5.929246 5.349217 7.579695 38 H 3.676266 5.656394 5.115770 5.627223 3.138913 39 H 4.673754 7.271882 3.372220 7.420033 4.258739 40 H 5.013413 8.508986 2.162167 9.982604 6.291854 41 H 5.752763 9.428336 2.144646 9.837155 5.505428 42 H 1.081205 6.933265 5.137679 8.217556 3.149054 43 H 7.602556 1.080620 9.816407 2.947109 8.460670 44 H 3.135041 8.473530 6.176473 8.521513 1.081467 45 H 8.943849 2.725096 11.329525 2.165031 9.367196 46 H 7.484426 4.041590 8.876826 2.146438 7.167118 47 H 10.711776 5.065639 13.185141 3.407463 10.755965 48 H 9.546945 5.899341 11.167874 3.408633 8.921541 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137020 8.074144 7.515976 8.388974 33 H 5.702500 5.026014 6.817197 6.260353 7.062906 34 H 7.053612 6.556014 8.283100 7.862500 8.645885 35 H 6.244965 4.653525 7.180732 5.842712 7.012855 36 H 7.699549 6.337441 8.754583 7.578598 8.706221 37 H 6.537536 5.502369 7.626172 6.755818 7.725578 38 H 6.922918 5.327631 7.787135 6.403556 7.564791 39 H 8.795934 7.039959 9.685879 8.116398 9.387826 40 H 11.140763 10.254023 12.380394 11.585554 12.589351 41 H 11.208733 9.502865 12.145387 10.583469 11.865332 42 H 9.153925 8.592562 10.284694 9.786750 10.578035 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592703 8.247067 10.320189 9.076854 10.086882 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383252 3.255802 0.000000 34 H 10.010130 2.600614 1.779354 0.000000 35 H 8.253084 3.058782 4.262404 4.742004 0.000000 36 H 9.983799 2.497201 4.715111 4.522255 1.776199 37 H 9.031817 2.474098 4.856208 4.871228 1.774236 38 H 8.735655 4.031688 2.595637 3.460937 3.485598 39 H 10.538131 4.316429 4.524816 4.583170 3.536988 40 H 13.947923 4.492466 6.144168 4.647934 6.436416 41 H 13.011160 5.802985 6.595909 6.117648 5.550411 42 H 11.856001 4.892689 3.584181 2.543371 6.828184 43 H 6.630470 5.142543 4.653839 5.377279 5.923112 44 H 11.074938 6.955244 4.764895 5.186570 7.110788 45 H 4.579412 6.841221 5.856275 7.034239 6.728342 46 H 4.595253 5.568600 4.593235 6.087291 3.763467 47 H 2.674679 8.952490 7.678723 9.101100 8.210804 48 H 2.674657 8.044199 6.785244 8.412982 6.041943 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982988 4.816796 0.000000 39 H 3.162428 4.703817 2.407403 0.000000 40 H 4.931212 6.133252 6.047595 4.950175 0.000000 41 H 4.514493 6.282100 4.762325 2.498997 4.299214 42 H 6.394155 7.165923 4.506789 5.344422 4.653169 43 H 6.815874 5.598955 6.650986 8.332532 9.348853 44 H 7.244242 8.325867 3.662454 4.640438 7.107581 45 H 8.027119 6.782331 7.417438 9.289703 11.168839 46 H 5.484310 4.851047 4.469555 6.040015 9.508674 47 H 9.750157 8.557823 8.798259 10.735755 13.276477 48 H 7.809736 7.143733 6.524872 8.104719 11.935978 41 42 43 44 45 41 H 0.000000 42 H 6.217641 0.000000 43 H 10.473571 7.597248 0.000000 44 H 5.767291 4.166342 9.282217 0.000000 45 H 11.639323 9.143345 2.246278 10.010430 0.000000 46 H 8.494863 8.088692 4.796007 7.561240 4.296996 47 H 13.190808 11.066158 4.697557 11.211908 2.451821 48 H 10.536359 10.233329 6.345079 9.105634 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871496083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2348 2242. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000002886 -0.000001929 2 9 0.000000314 -0.000002232 -0.000000695 3 9 -0.000000112 0.000001164 -0.000000190 4 8 -0.000000191 0.000001350 0.000000578 5 7 -0.000000083 -0.000000971 0.000002721 6 7 0.000000084 -0.000000205 -0.000001288 7 7 -0.000000188 0.000000269 0.000003472 8 7 -0.000000180 -0.000001167 0.000004883 9 7 -0.000000289 0.000002457 -0.000000029 10 6 -0.000000013 0.000000048 0.000000068 11 6 0.000000137 -0.000000381 -0.000001559 12 6 0.000000091 -0.000001300 0.000001219 13 6 -0.000000030 0.000000318 0.000000017 14 6 0.000000036 0.000001009 -0.000002645 15 6 0.000000180 -0.000000964 -0.000001541 16 6 0.000000108 -0.000000805 -0.000000411 17 6 -0.000000229 0.000001770 0.000000317 18 6 0.000000204 -0.000001040 -0.000001342 19 6 0.000000093 -0.000000566 -0.000000462 20 6 -0.000000258 0.000002074 0.000000260 21 6 0.000000000 -0.000001823 0.000003550 22 6 0.000000393 -0.000002556 -0.000001677 23 6 -0.000000119 0.000000885 -0.000000119 24 6 0.000000105 -0.000000309 -0.000001079 25 6 -0.000000266 0.000000145 0.000004738 26 6 0.000000226 -0.000001126 -0.000001169 27 6 -0.000000096 0.000001241 -0.000000700 28 6 0.000000114 -0.000000412 -0.000000936 29 6 -0.000000175 0.000001963 -0.000000414 30 6 -0.000000114 0.000001126 -0.000000525 31 6 -0.000000241 0.000001863 -0.000000231 32 1 0.000000268 -0.000001282 -0.000001978 33 1 0.000000086 -0.000001403 0.000001334 34 1 0.000000238 -0.000002367 0.000000795 35 1 -0.000000101 0.000001919 -0.000002250 36 1 -0.000000010 0.000001432 -0.000002690 37 1 0.000000140 0.000000675 -0.000003800 38 1 -0.000000260 0.000001400 0.000001676 39 1 -0.000000355 0.000002674 0.000000611 40 1 0.000000221 -0.000001480 -0.000000765 41 1 -0.000000411 0.000003201 0.000000501 42 1 0.000000168 -0.000002900 0.000003128 43 1 0.000000510 -0.000003462 -0.000001849 44 1 -0.000000445 0.000001037 0.000005613 45 1 0.000000366 -0.000002341 -0.000001468 46 1 -0.000000194 0.000001871 -0.000000619 47 1 0.000000179 -0.000001074 -0.000000994 48 1 -0.000000367 0.000003162 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000015 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= 1.09D-11 DEPred=-6.37D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00176 0.00267 0.00337 0.00473 Eigenvalues --- 0.00545 0.00993 0.01235 0.01479 0.01531 Eigenvalues --- 0.01805 0.01855 0.01938 0.01951 0.02071 Eigenvalues --- 0.02124 0.02145 0.02152 0.02172 0.02188 Eigenvalues --- 0.02200 0.02204 0.02219 0.02221 0.02240 Eigenvalues --- 0.02259 0.02269 0.02277 0.02289 0.02479 Eigenvalues --- 0.02520 0.02841 0.02966 0.03831 0.04697 Eigenvalues --- 0.04831 0.04945 0.05399 0.05466 0.05616 Eigenvalues --- 0.05696 0.05884 0.06105 0.06372 0.07033 Eigenvalues --- 0.07063 0.08113 0.08959 0.09305 0.12201 Eigenvalues --- 0.13471 0.14617 0.15031 0.15461 0.15982 Eigenvalues --- 0.15997 0.16005 0.16006 0.16015 0.16027 Eigenvalues --- 0.16051 0.16111 0.16180 0.16527 0.16742 Eigenvalues --- 0.17648 0.18554 0.20149 0.21781 0.22032 Eigenvalues --- 0.22496 0.22775 0.23276 0.23801 0.24017 Eigenvalues --- 0.24181 0.24257 0.24553 0.24730 0.24929 Eigenvalues --- 0.25018 0.25077 0.25889 0.26532 0.26643 Eigenvalues --- 0.27677 0.28286 0.29429 0.29679 0.30945 Eigenvalues --- 0.32076 0.33038 0.33896 0.34437 0.34466 Eigenvalues --- 0.34518 0.34559 0.34816 0.35172 0.35291 Eigenvalues --- 0.35405 0.35431 0.35461 0.35516 0.35535 Eigenvalues --- 0.35584 0.35663 0.35868 0.35982 0.36254 Eigenvalues --- 0.36589 0.41046 0.41865 0.42400 0.42649 Eigenvalues --- 0.42829 0.43648 0.45026 0.45432 0.46060 Eigenvalues --- 0.46533 0.47025 0.47522 0.47645 0.47726 Eigenvalues --- 0.48484 0.48855 0.49806 0.50124 0.52393 Eigenvalues --- 0.53205 0.54491 0.55933 0.57143 0.61602 Eigenvalues --- 0.63711 0.65272 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.83064970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.92637996D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 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3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00001 -0.00001 -0.92406 D31 1.24447 -0.00000 0.00000 -0.00001 -0.00001 1.24446 D32 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00001 -0.00001 -2.99458 D34 -0.82606 -0.00000 0.00000 -0.00001 -0.00001 -0.82607 D35 1.22218 -0.00000 0.00000 -0.00001 -0.00001 1.22217 D36 1.17256 -0.00000 0.00000 -0.00001 -0.00001 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00001 -0.00001 -2.94211 D38 -0.89387 -0.00000 0.00000 -0.00001 -0.00001 -0.89388 D39 1.16667 0.00000 0.00000 0.00000 0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 0.00000 0.00000 -3.06530 D43 1.13338 0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 0.00000 0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 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-0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.706701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701223 2.561148 2 9 0 -3.564277 -1.136558 1.728030 3 9 0 -6.998694 -1.092976 -1.444091 4 8 0 -0.864833 0.296942 -1.249642 5 7 0 -2.136039 2.031917 0.742851 6 7 0 1.551060 -1.019857 0.226886 7 7 0 -1.834015 2.740205 -0.365488 8 7 0 -3.515859 3.729759 0.760022 9 7 0 8.659857 0.910531 -1.678165 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559997 0.255005 12 6 0 -1.434373 0.798750 1.032769 13 6 0 -3.029967 -0.450542 -0.476199 14 6 0 -0.801515 -2.504266 -0.945455 15 6 0 0.479774 -1.381611 0.865124 16 6 0 -3.962329 -0.899200 0.459711 17 6 0 -3.507834 -0.231892 -1.769789 18 6 0 2.651016 -0.965470 1.052716 19 6 0 -5.296967 -1.122631 0.166479 20 6 0 -4.838911 -0.442218 -2.115268 21 6 0 -3.140294 2.632361 1.397638 22 6 0 2.402194 -1.304145 2.359772 23 6 0 -5.712392 -0.884579 -1.134753 24 6 0 3.947894 -0.566656 0.487972 25 6 0 -2.691348 3.746106 -0.312060 26 6 0 5.110710 -0.517411 1.271331 27 6 0 4.034020 -0.224351 -0.869241 28 6 0 6.322858 -0.138557 0.720271 29 6 0 5.241308 0.156018 -1.432128 30 6 0 6.395156 0.201111 -0.638449 31 6 0 7.643586 0.592209 -1.211633 32 1 0 -1.525263 -2.012112 1.017894 33 1 0 -0.377243 1.029862 1.187203 34 1 0 -1.850609 0.392114 1.954387 35 1 0 -0.146626 -2.086560 -1.711569 36 1 0 -1.792511 -2.664857 -1.377626 37 1 0 -0.401232 -3.472209 -0.633115 38 1 0 -1.066724 1.250786 -1.305412 39 1 0 -2.801717 0.106023 -2.519870 40 1 0 -5.983993 -1.469826 0.928905 41 1 0 -5.197440 -0.269360 -3.123681 42 1 0 -3.552962 2.246172 2.319358 43 1 0 3.084808 -1.343925 3.196549 44 1 0 -2.712761 4.514240 -1.073035 45 1 0 5.075785 -0.778052 2.323872 46 1 0 3.135959 -0.261087 -1.475338 47 1 0 7.215840 -0.104340 1.335082 48 1 0 5.296877 0.418986 -2.483145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057228 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332329 8.711820 3.122600 4.813964 7 N 5.913714 4.733488 6.521547 2.773188 1.349557 8 N 7.137422 4.961898 6.344055 4.780264 2.187891 9 N 9.346041 12.853879 15.787940 9.554048 11.120711 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655156 2.960624 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906508 14 C 3.917956 4.080564 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249055 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968310 4.388136 5.656522 19 C 6.530158 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133880 4.647118 21 C 5.939125 3.807055 6.069663 4.199999 1.340823 22 C 1.710497 6.002164 10.143503 5.124921 5.859975 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635133 11.128237 5.189166 6.620558 25 C 7.055219 5.363243 6.576583 4.013969 2.087977 26 C 4.698415 8.709037 12.423464 6.536482 7.700243 27 C 4.972846 8.081588 11.081775 4.941175 6.764556 28 C 6.072906 9.988345 13.529934 7.465461 8.732950 29 C 6.289797 9.444346 12.303567 6.110492 7.916740 30 C 6.761411 10.323754 13.480317 7.286301 8.834090 31 C 8.185730 11.715223 14.740768 8.513625 10.076400 32 H 2.767327 2.329907 6.071625 3.302971 4.099130 33 H 3.258637 3.891408 7.434632 2.590971 2.072421 34 H 3.393642 2.307539 6.344913 3.353597 2.058699 35 H 4.382889 4.941020 6.928895 2.531853 5.190741 36 H 4.786464 3.888438 5.438710 3.106320 5.164700 37 H 3.829694 4.586407 7.060095 3.847276 5.932811 38 H 5.193026 4.597711 6.379711 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846758 40 H 6.933489 2.569960 2.608207 5.837238 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844786 3.434044 6.098075 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169337 6.683876 44 H 7.989652 6.364162 7.067374 4.607779 3.129213 45 H 4.428914 8.668001 12.652659 7.015452 7.899745 46 H 4.904782 7.478047 10.168786 4.045822 6.162159 47 H 6.771400 10.836549 14.517375 8.493474 9.611034 48 H 7.113951 9.933467 12.431683 6.285149 8.261770 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608587 10.732762 12.733455 0.000000 10 C 3.231040 2.969149 4.488063 10.390998 0.000000 11 C 2.494444 4.447381 5.929843 10.046223 1.559949 12 C 3.587421 2.425713 3.605245 10.452518 1.545800 13 C 4.669503 3.409314 4.386257 11.830013 1.533406 14 C 3.018686 5.376513 7.009949 10.085399 2.550058 15 C 1.298410 4.884402 6.488623 8.867694 2.553583 16 C 5.519623 4.296038 4.660127 12.929239 2.574570 17 C 5.495454 3.688780 4.700499 12.221548 2.546878 18 C 1.376538 5.988224 7.756365 6.861724 4.435863 19 C 6.849065 5.215029 5.202915 14.224254 3.864196 20 C 6.830160 4.713698 5.236712 13.573420 3.841978 21 C 6.059551 2.196954 1.323589 12.315390 3.594884 22 C 2.313969 6.459820 7.932386 7.769689 4.804958 23 C 7.391218 5.364013 5.450417 14.494111 4.329288 24 C 2.453236 6.715221 8.616310 5.392293 5.549722 25 C 6.403349 1.322766 1.352570 11.779498 4.116815 26 C 3.743584 7.843497 9.628998 4.830630 6.819530 27 C 2.828323 6.593648 8.676991 4.831220 5.637058 28 C 4.877517 8.717839 10.571935 3.509223 7.924442 29 C 4.213423 7.607623 9.709022 3.509459 6.928475 30 C 5.069993 8.616308 10.612978 2.590976 7.976509 31 C 6.464283 9.754730 11.758608 1.162664 9.295769 32 H 3.327766 4.959192 6.082603 10.933766 2.142261 33 H 2.973535 2.730990 4.162072 9.481232 2.159816 34 H 4.068080 3.300851 3.916560 11.132569 2.193591 35 H 2.788835 5.287426 7.161708 9.302571 2.828847 36 H 4.057087 5.499167 6.959209 11.051051 2.764491 37 H 3.250397 6.381111 7.969322 10.119480 3.498868 38 H 3.789004 1.921084 4.050875 9.739666 1.932029 39 H 5.268676 3.537899 4.939550 11.520563 2.709161 40 H 7.581051 6.051623 5.758116 15.063375 4.726865 41 H 7.571777 5.289399 5.822699 13.982358 4.712032 42 H 6.410649 3.226026 2.152659 12.919639 4.004136 43 H 3.358020 7.318678 8.674546 7.741226 5.824117 44 H 7.106067 2.102384 2.149528 11.945264 4.950610 45 H 4.108468 8.207078 9.827632 5.631446 7.095058 46 H 2.446467 5.911020 8.072817 5.650422 4.878971 47 H 5.844313 9.637595 11.410538 3.492107 8.893779 48 H 4.842074 7.792442 9.957092 3.492741 7.270028 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813328 4.486576 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450087 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896137 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571909 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174546 6.526061 24 C 4.938479 5.579420 7.045115 5.325968 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680367 8.326401 6.619376 4.728363 27 C 5.218734 5.879430 7.078528 5.346609 4.120672 28 C 7.360457 7.819900 9.434204 7.689468 5.975600 29 C 6.581109 7.145175 8.348395 6.620398 5.505803 30 C 7.542310 8.028180 9.449017 7.694505 6.305354 31 C 8.916468 9.353573 10.749554 8.998819 7.715509 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745984 39 H 3.762054 3.869206 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607260 6.464684 41 H 5.629094 5.707681 3.426359 5.391069 7.026979 42 H 5.086415 2.870324 3.919302 6.387184 5.615920 43 H 4.944806 5.449403 7.188719 5.797077 3.496164 44 H 6.481070 4.457976 5.010578 7.275201 6.979240 45 H 6.356977 6.821687 8.582009 6.943413 4.859583 46 H 4.565265 5.319943 6.249225 4.562492 3.713308 47 H 8.300213 8.702479 10.410434 8.674012 6.872180 48 H 7.043974 7.603657 8.609311 6.935437 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745313 4.286213 6.826612 4.501883 4.967781 22 C 6.654425 7.289131 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917261 7.797271 1.469653 9.267142 9.165167 25 C 4.877488 4.314637 7.252752 5.542819 5.040401 26 C 9.117266 9.143809 2.509710 10.483642 10.510455 27 C 8.134073 7.595434 2.481104 9.431169 8.962642 28 C 10.316567 10.141579 3.778455 11.674563 11.520311 29 C 9.455130 8.764244 3.760558 10.735256 10.121036 30 C 10.473497 9.976805 4.270777 11.794319 11.348971 31 C 11.820108 11.195751 5.699069 13.126225 12.557839 32 H 2.736683 3.856286 4.305576 3.967599 4.823021 33 H 4.135622 4.487363 3.629021 5.466149 5.742805 34 H 2.891524 4.123743 4.787554 4.167547 5.117435 35 H 4.547952 3.839388 4.089612 5.566169 4.988423 36 H 3.346859 3.002573 5.342230 4.128430 3.842498 37 H 4.527258 4.630622 4.294414 5.488907 5.574103 38 H 4.015299 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676851 4.781627 7.099885 4.361797 5.342940 43 H 7.572992 8.328509 2.219779 8.915406 9.581952 44 H 5.763337 4.862445 7.957144 6.323672 5.493017 45 H 9.229154 9.525486 2.744170 10.600334 10.868300 46 H 7.384938 6.650379 2.668780 8.634354 8.002554 47 H 11.240531 11.164841 4.653911 12.608445 12.543368 48 H 9.804638 8.857509 4.628133 11.028446 10.178959 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039599 8.845013 0.000000 24 C 7.829662 2.537068 9.800787 0.000000 25 C 2.089270 7.654272 5.589881 7.957354 0.000000 26 C 8.832672 3.023196 11.093403 1.402932 9.030881 27 C 8.048002 3.775624 9.772356 1.402361 7.829786 28 C 9.883727 4.406605 12.200201 2.424394 9.869763 29 C 9.186463 4.956929 11.007034 2.425275 8.778969 30 C 10.048952 5.215254 12.166255 2.801318 9.758999 31 C 11.281071 6.619915 13.437594 4.229629 10.842838 32 H 4.931902 4.210318 4.841205 5.685561 6.023753 33 H 3.201052 3.814155 6.125388 4.663111 3.870510 34 H 2.644231 4.596517 5.107455 6.057413 4.134354 35 H 6.395110 4.866670 5.723217 4.890111 6.515690 36 H 6.130182 5.780592 4.312058 6.390239 6.560776 37 H 6.992296 4.638650 5.929241 5.349203 7.579695 38 H 3.676265 5.656381 5.115773 5.627230 3.138912 39 H 4.673745 7.271876 3.372220 7.420031 4.258733 40 H 5.013410 8.508994 2.162167 9.982611 6.291856 41 H 5.752753 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933272 5.137667 8.217592 3.149054 43 H 7.602554 1.080620 9.816410 2.947109 8.460658 44 H 3.135041 8.473519 6.176474 8.521535 1.081467 45 H 8.943868 2.725097 11.329528 2.165031 9.367203 46 H 7.484476 4.041590 8.876827 2.146438 7.167169 47 H 10.711813 5.065639 13.185144 3.407463 10.755992 48 H 9.547008 5.899341 11.167875 3.408633 8.921607 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702523 5.026058 6.817227 6.260400 7.062947 34 H 7.053635 6.556048 8.283129 7.862538 8.645920 35 H 6.244959 4.653509 7.180723 5.842694 7.012842 36 H 7.699543 6.337428 8.754575 7.578583 8.706208 37 H 6.537526 5.502344 7.626157 6.755791 7.725555 38 H 6.922920 5.327651 7.787143 6.403580 7.564808 39 H 8.795930 7.039959 9.685877 8.116399 9.387826 40 H 11.140772 10.254030 12.380404 11.585561 12.589360 41 H 11.208730 9.502862 12.145384 10.583466 11.865328 42 H 9.153959 8.592610 10.284738 9.786806 10.578088 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592720 8.247111 10.320217 9.076908 10.086927 45 H 1.084895 3.404091 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383296 3.255798 0.000000 34 H 10.010168 2.600610 1.779354 0.000000 35 H 8.253069 3.058782 4.262411 4.742005 0.000000 36 H 9.983785 2.497201 4.715112 4.522251 1.776199 37 H 9.031792 2.474098 4.856211 4.871227 1.774236 38 H 8.735675 4.031688 2.595635 3.460936 3.485601 39 H 10.538131 4.316434 4.524815 4.583168 3.536987 40 H 13.947932 4.492468 6.144169 4.647935 6.436406 41 H 13.011156 5.802992 6.595908 6.117647 5.550405 42 H 11.856060 4.892684 3.584184 2.543371 6.828181 43 H 6.630470 5.142545 4.653830 5.377280 5.923115 44 H 11.074992 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841222 5.856286 7.034255 6.728340 46 H 4.595253 5.568598 4.593285 6.087327 3.763446 47 H 2.674679 8.952490 7.678749 9.101126 8.210797 48 H 2.674657 8.044197 6.785298 8.413024 6.041922 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162435 4.703820 2.407403 0.000000 40 H 4.931197 6.133243 6.047598 4.950175 0.000000 41 H 4.514494 6.282100 4.762327 2.498998 4.299214 42 H 6.394144 7.165918 4.506787 5.344412 4.653161 43 H 6.815877 5.598963 6.650970 8.332525 9.348862 44 H 7.244244 8.325867 3.662454 4.640433 7.107585 45 H 8.027118 6.782328 7.417433 9.289697 11.168849 46 H 5.484294 4.851017 4.469584 6.040018 9.508679 47 H 9.750150 8.557810 8.798264 10.735751 13.276488 48 H 7.809718 7.143700 6.524904 8.104722 11.935985 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473568 7.597253 0.000000 44 H 5.767288 4.166342 9.282201 0.000000 45 H 11.639320 9.143371 2.246278 10.010434 0.000000 46 H 8.494860 8.088741 4.796007 7.561291 4.296996 47 H 13.190804 11.066200 4.697558 11.211932 2.451821 48 H 10.536356 10.233391 6.345079 9.105703 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866332438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3516 230. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000002939 -0.000001857 2 9 0.000000283 -0.000002222 -0.000000749 3 9 -0.000000190 0.000001157 -0.000000212 4 8 -0.000000242 0.000001356 0.000000576 5 7 0.000000073 -0.000001095 0.000002745 6 7 0.000000160 -0.000000118 -0.000001089 7 7 -0.000000361 0.000000386 0.000003452 8 7 -0.000000006 -0.000001089 0.000004734 9 7 -0.000000255 0.000002486 -0.000000022 10 6 -0.000000004 -0.000000049 0.000000030 11 6 0.000000088 -0.000000300 -0.000001579 12 6 0.000000099 -0.000001387 0.000001221 13 6 -0.000000016 0.000000345 0.000000052 14 6 0.000000030 0.000001028 -0.000002600 15 6 0.000000314 -0.000000984 -0.000001670 16 6 0.000000245 -0.000000791 -0.000000317 17 6 -0.000000202 0.000001758 0.000000340 18 6 0.000000223 -0.000001065 -0.000001536 19 6 0.000000011 -0.000000563 -0.000000505 20 6 -0.000000256 0.000002077 0.000000224 21 6 -0.000000075 -0.000001758 0.000003536 22 6 0.000000457 -0.000002520 -0.000001800 23 6 -0.000000036 0.000000902 -0.000000089 24 6 0.000000066 -0.000000337 -0.000001079 25 6 -0.000000358 0.000000192 0.000004744 26 6 0.000000001 -0.000001167 -0.000001242 27 6 -0.000000112 0.000001192 -0.000000499 28 6 0.000000120 -0.000000423 -0.000000905 29 6 -0.000000253 0.000001958 -0.000000446 30 6 -0.000000088 0.000001145 -0.000000554 31 6 -0.000000212 0.000001865 -0.000000277 32 1 0.000000239 -0.000001307 -0.000001968 33 1 0.000000106 -0.000001386 0.000001336 34 1 0.000000217 -0.000002392 0.000000848 35 1 -0.000000095 0.000001925 -0.000002254 36 1 -0.000000023 0.000001420 -0.000002698 37 1 0.000000156 0.000000666 -0.000003805 38 1 -0.000000267 0.000001370 0.000001683 39 1 -0.000000357 0.000002663 0.000000583 40 1 0.000000227 -0.000001473 -0.000000746 41 1 -0.000000395 0.000003199 0.000000517 42 1 0.000000165 -0.000002936 0.000003187 43 1 0.000000539 -0.000003464 -0.000001800 44 1 -0.000000451 0.000001004 0.000005651 45 1 0.000000350 -0.000002333 -0.000001454 46 1 -0.000000161 0.000001893 -0.000000616 47 1 0.000000211 -0.000001060 -0.000000977 48 1 -0.000000355 0.000003171 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 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 0.000000195 RMS 0.000000039 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 52 DE= -1.64D-11 DEPred=-2.71D-12 R= 6.05D+00 Trust test= 6.05D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00187 0.00278 0.00329 0.00476 Eigenvalues --- 0.00542 0.00995 0.01240 0.01478 0.01526 Eigenvalues --- 0.01804 0.01848 0.01940 0.01948 0.02071 Eigenvalues --- 0.02120 0.02143 0.02151 0.02172 0.02188 Eigenvalues --- 0.02200 0.02204 0.02219 0.02222 0.02240 Eigenvalues --- 0.02259 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02519 0.02832 0.02940 0.03830 0.04701 Eigenvalues --- 0.04839 0.04946 0.05392 0.05461 0.05617 Eigenvalues --- 0.05694 0.05887 0.06101 0.06360 0.07038 Eigenvalues --- 0.07072 0.08111 0.08933 0.09303 0.12163 Eigenvalues --- 0.13446 0.14366 0.14947 0.15440 0.15982 Eigenvalues --- 0.15997 0.16005 0.16006 0.16016 0.16026 Eigenvalues --- 0.16051 0.16099 0.16178 0.16515 0.16745 Eigenvalues --- 0.17626 0.18571 0.20110 0.21756 0.21961 Eigenvalues --- 0.22486 0.22780 0.23277 0.23718 0.24013 Eigenvalues --- 0.24204 0.24304 0.24547 0.24755 0.24937 Eigenvalues --- 0.25018 0.25117 0.25884 0.26611 0.26662 Eigenvalues --- 0.27716 0.28329 0.29432 0.29681 0.30912 Eigenvalues --- 0.32046 0.32991 0.33883 0.34438 0.34466 Eigenvalues --- 0.34517 0.34544 0.34813 0.35178 0.35289 Eigenvalues --- 0.35407 0.35430 0.35458 0.35513 0.35540 Eigenvalues --- 0.35585 0.35645 0.35871 0.35989 0.36330 Eigenvalues --- 0.36560 0.40948 0.41983 0.42398 0.42562 Eigenvalues --- 0.42792 0.43504 0.45008 0.45436 0.45962 Eigenvalues --- 0.46516 0.46989 0.47559 0.47635 0.47734 Eigenvalues --- 0.48527 0.48840 0.49756 0.50199 0.52383 Eigenvalues --- 0.53218 0.54423 0.55932 0.57159 0.61561 Eigenvalues --- 0.63657 0.65271 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.93094759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.55292047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14075 -0.00000 0.00000 -0.00001 -0.00001 3.14075 D5 -2.81059 -0.00000 0.00000 -0.00000 -0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 -0.00000 -0.00000 -0.73055 D7 1.39071 -0.00000 0.00000 -0.00000 -0.00000 1.39071 D8 3.10537 0.00000 0.00000 0.00000 0.00000 3.10537 D9 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 0.00000 0.00000 0.00000 0.00000 -0.98475 D11 1.10157 0.00000 0.00000 0.00000 0.00000 1.10158 D12 -3.12223 0.00000 0.00000 0.00000 0.00000 -3.12222 D13 2.11195 0.00000 0.00000 0.00001 0.00001 2.11196 D14 -2.08491 0.00000 0.00000 0.00001 0.00001 -2.08490 D15 -0.02552 0.00000 0.00000 0.00001 0.00001 -0.02552 D16 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D17 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 -0.00000 0.00000 -0.00000 -0.00000 -3.10571 D19 0.04327 0.00000 0.00000 -0.00000 -0.00000 0.04327 D20 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D23 -3.13758 0.00000 0.00000 0.00001 0.00001 -3.13757 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92406 0.00000 0.00000 0.00001 0.00001 -0.92404 D31 1.24446 0.00000 0.00000 0.00001 0.00001 1.24447 D32 -2.99049 0.00000 0.00000 0.00001 0.00001 -2.99048 D33 -2.99458 0.00000 0.00000 0.00001 0.00001 -2.99457 D34 -0.82607 0.00000 0.00000 0.00001 0.00001 -0.82605 D35 1.22217 0.00000 0.00000 0.00001 0.00001 1.22218 D36 1.17255 0.00000 0.00000 0.00001 0.00001 1.17257 D37 -2.94211 0.00000 0.00000 0.00001 0.00001 -2.94210 D38 -0.89388 0.00000 0.00000 0.00001 0.00001 -0.89387 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 -0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 0.00000 0.00000 0.00000 0.00000 -3.09565 D49 0.04991 0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12690 0.00000 0.00000 0.00000 0.00000 1.12691 D51 -2.01072 0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 -0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 -0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91778 0.00000 0.00000 0.00003 0.00003 1.91782 D64 -1.25111 0.00000 0.00000 0.00003 0.00003 -1.25108 D65 -2.18523 0.00000 0.00000 0.00003 0.00003 -2.18519 D66 0.92906 0.00000 0.00000 0.00003 0.00003 0.92909 D67 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-0.00000 -0.00000 0.00031 D86 3.13853 0.00000 0.00000 0.00001 0.00001 3.13853 D87 -3.14014 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D88 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11933 -0.00000 0.00000 0.00004 0.00004 -3.11929 D90 0.02250 0.00000 0.00000 0.00004 0.00004 0.02255 D91 0.02107 0.00000 0.00000 0.00005 0.00005 0.02112 D92 -3.12028 0.00000 0.00000 0.00005 0.00005 -3.12023 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 -0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13977 D112 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000058 0.000004 NO Predicted change in Energy=-1.102620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750654 -1.701290 2.561139 2 9 0 -3.564268 -1.136521 1.728050 3 9 0 -6.998713 -1.092951 -1.444040 4 8 0 -0.864834 0.296898 -1.249671 5 7 0 -2.135998 2.031917 0.742811 6 7 0 1.551050 -1.019868 0.226890 7 7 0 -1.833979 2.740184 -0.365543 8 7 0 -3.515792 3.729781 0.759973 9 7 0 8.659821 0.910645 -1.678126 10 6 0 -1.554990 -0.206829 -0.135064 11 6 0 -0.884047 -1.560019 0.255004 12 6 0 -1.434345 0.798745 1.032740 13 6 0 -3.029969 -0.450550 -0.476195 14 6 0 -0.801532 -2.504300 -0.945447 15 6 0 0.479767 -1.381641 0.865123 16 6 0 -3.962329 -0.899179 0.459731 17 6 0 -3.507845 -0.231918 -1.769784 18 6 0 2.651008 -0.965497 1.052719 19 6 0 -5.296972 -1.122598 0.166515 20 6 0 -4.838927 -0.442232 -2.115248 21 6 0 -3.140235 2.632386 1.397602 22 6 0 2.402191 -1.304203 2.359768 23 6 0 -5.712405 -0.884564 -1.134717 24 6 0 3.947881 -0.566659 0.487981 25 6 0 -2.691296 3.746098 -0.312120 26 6 0 5.110709 -0.517475 1.271326 27 6 0 4.033989 -0.224266 -0.869211 28 6 0 6.322851 -0.138592 0.720273 29 6 0 5.241271 0.156133 -1.432090 30 6 0 6.395131 0.201167 -0.638425 31 6 0 7.643555 0.592297 -1.211601 32 1 0 -1.525276 -2.012122 1.017897 33 1 0 -0.377211 1.029846 1.187160 34 1 0 -1.850577 0.392128 1.954367 35 1 0 -0.146638 -2.086608 -1.711564 36 1 0 -1.792529 -2.664886 -1.377618 37 1 0 -0.401258 -3.472245 -0.633097 38 1 0 -1.066716 1.250742 -1.305453 39 1 0 -2.801730 0.105975 -2.519879 40 1 0 -5.983996 -1.469771 0.928954 41 1 0 -5.197463 -0.269389 -3.123662 42 1 0 -3.552896 2.246218 2.319334 43 1 0 3.084806 -1.343996 3.196542 44 1 0 -2.712709 4.514220 -1.073107 45 1 0 5.075799 -0.778189 2.323850 46 1 0 3.135919 -0.260955 -1.475296 47 1 0 7.215842 -0.104422 1.335074 48 1 0 5.296827 0.419171 -2.483091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744383 4.675411 0.000000 4 O 4.596176 4.267137 6.292370 0.000000 5 N 5.057264 3.612430 6.180057 2.931916 0.000000 6 N 2.560017 5.332314 8.711820 3.122596 4.813927 7 N 5.913754 4.733484 6.521545 2.773187 1.349557 8 N 7.137457 4.961896 6.344064 4.780265 2.187891 9 N 9.346041 12.853843 15.787934 9.554021 11.120607 10 C 3.849535 2.893565 5.668576 1.404423 2.473908 11 C 2.830276 3.087523 6.363493 2.390096 3.835016 12 C 3.655188 2.960622 6.377707 2.405325 1.448134 13 C 5.008279 2.369542 4.135255 2.417592 2.906510 14 C 3.917940 4.080579 6.375387 2.818381 5.020785 15 C 1.747005 4.142336 7.832192 3.016255 4.302274 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249062 3.613356 3.610214 2.745117 3.649664 18 C 2.535363 6.254197 9.968308 4.388142 5.656498 19 C 6.530153 2.332563 2.343221 4.864606 4.502759 20 C 7.395759 4.108252 2.353429 4.133879 4.647122 21 C 5.939157 3.807054 6.069672 4.200001 1.340823 22 C 1.710497 6.002151 10.143499 5.124941 5.859984 23 C 7.489829 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635110 11.128234 5.189161 6.620508 25 C 7.055259 5.363240 6.576585 4.013969 2.087977 26 C 4.698416 8.709021 12.423465 6.536494 7.700227 27 C 4.972845 8.081553 11.081767 4.941137 6.764446 28 C 6.072906 9.988323 13.529934 7.465464 8.732912 29 C 6.289796 9.444308 12.303559 6.110451 7.916619 30 C 6.761410 10.323723 13.480312 7.286281 8.834004 31 C 8.185730 11.715189 14.740763 8.513601 10.076303 32 H 2.767322 2.329911 6.071616 3.302971 4.099135 33 H 3.258681 3.891406 7.434633 2.590971 2.072421 34 H 3.393667 2.307536 6.344913 3.353597 2.058699 35 H 4.382875 4.941034 6.928915 2.531847 5.190738 36 H 4.786450 3.888462 5.438726 3.106308 5.164702 37 H 3.829664 4.586421 7.060105 3.847272 5.932811 38 H 5.193059 4.597710 6.379709 0.976569 2.439053 39 H 6.457738 4.491120 4.495500 2.324101 3.846764 40 H 6.933480 2.569960 2.608207 5.837237 5.206108 41 H 8.351491 5.192143 2.596899 4.754387 5.442259 42 H 5.844813 3.434045 6.098088 4.874764 2.130481 43 H 2.445334 6.812467 11.102945 6.169360 6.683890 44 H 7.989693 6.364158 7.067375 4.607778 3.129214 45 H 4.428915 8.667995 12.652663 7.015482 7.899772 46 H 4.904779 7.478005 10.168774 4.045755 6.162011 47 H 6.771401 10.836532 14.517377 8.493485 9.611017 48 H 7.113950 9.933423 12.431670 6.285089 8.261615 6 7 8 9 10 6 N 0.000000 7 N 5.093858 0.000000 8 N 6.965360 2.252685 0.000000 9 N 7.608586 10.732657 12.733319 0.000000 10 C 3.231026 2.969148 4.488066 10.390965 0.000000 11 C 2.494445 4.447380 5.929845 10.046223 1.559949 12 C 3.587385 2.425714 3.605246 10.452440 1.545800 13 C 4.669495 3.409313 4.386263 11.829990 1.533406 14 C 3.018701 5.376509 7.009953 10.085428 2.550058 15 C 1.298410 4.884403 6.488619 8.867693 2.553584 16 C 5.519613 4.296035 4.660130 12.929213 2.574570 17 C 5.495453 3.688781 4.700510 12.221536 2.546878 18 C 1.376538 5.988209 7.756337 6.861724 4.435856 19 C 6.849059 5.215026 5.202920 14.224235 3.864197 20 C 6.830161 4.713699 5.236724 13.573414 3.841978 21 C 6.059512 2.196954 1.323589 12.315268 3.594887 22 C 2.313969 6.459839 7.932393 7.769689 4.804965 23 C 7.391216 5.364011 5.450425 14.494101 4.329288 24 C 2.453235 6.715178 8.616252 5.392293 5.549707 25 C 6.403317 1.322766 1.352570 11.779373 4.116816 26 C 3.743583 7.843492 9.628977 4.830630 6.819529 27 C 2.828322 6.593534 8.676862 4.831220 5.637017 28 C 4.877515 8.717810 10.571887 3.509223 7.924433 29 C 4.213422 7.607496 9.708875 3.509459 6.928433 30 C 5.069992 8.616224 10.612872 2.590976 7.976482 31 C 6.464282 9.754633 11.758484 1.162664 9.295738 32 H 3.327768 4.959194 6.082608 10.933769 2.142261 33 H 2.973489 2.730992 4.162071 9.481140 2.159815 34 H 4.068044 3.300852 3.916560 11.132490 2.193591 35 H 2.788850 5.287419 7.161709 9.302599 2.828847 36 H 4.057099 5.499162 6.959216 11.051079 2.764490 37 H 3.250421 6.381108 7.969325 10.119534 3.498868 38 H 3.788991 1.921082 4.050875 9.739614 1.932029 39 H 5.268677 3.537903 4.939563 11.520555 2.709160 40 H 7.581044 6.051618 5.758118 15.063353 4.726865 41 H 7.571780 5.289402 5.822713 13.982360 4.712032 42 H 6.410609 3.226026 2.152659 12.919516 4.004140 43 H 3.358020 7.318703 8.674559 7.741226 5.824127 44 H 7.106037 2.102384 2.149528 11.945134 4.950610 45 H 4.108467 8.207119 9.827662 5.631446 7.095073 46 H 2.446466 5.910860 8.072650 5.650423 4.878912 47 H 5.844312 9.637590 11.410514 3.492106 8.893778 48 H 4.842073 7.792271 9.956900 3.492742 7.269972 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066597 0.000000 15 C 1.504677 2.906200 3.870957 2.486012 0.000000 16 C 3.155066 3.098708 1.395178 3.813342 4.486572 17 C 3.570426 3.635356 1.396259 3.628689 4.915857 18 C 3.672386 4.450062 5.905611 4.275584 2.218706 19 C 4.435434 4.400204 2.450312 4.832654 5.824592 20 C 4.744325 4.800108 2.441085 4.682000 6.168761 21 C 4.896139 2.530895 3.609400 6.111052 5.431423 22 C 3.910861 4.571914 6.187064 4.756944 2.436324 23 C 5.069577 5.082637 2.795977 5.174557 6.526059 24 C 4.938479 5.579377 7.045105 5.325983 3.582492 25 C 5.634062 3.474977 4.213487 6.560472 6.142902 26 C 6.169028 6.680351 8.326400 6.619377 4.728362 27 C 5.218734 5.879341 7.078500 5.346647 4.120671 28 C 7.360456 7.819867 9.434198 7.689475 5.975599 29 C 6.581109 7.145081 8.348365 6.620438 5.505802 30 C 7.542310 8.028112 9.448998 7.694529 6.305353 31 C 8.916467 9.353499 10.749533 8.998846 7.715508 32 H 1.094338 2.812376 2.633423 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149488 2.579415 34 H 2.762769 1.089947 2.829964 4.230687 3.124614 35 H 2.165285 4.185051 3.537855 1.091004 2.743844 36 H 2.170605 4.234956 2.692044 1.092993 3.440921 37 H 2.162965 4.699323 4.008164 1.093023 2.718731 38 H 3.220058 2.409688 2.726981 3.781570 3.745991 39 H 3.762050 3.869208 2.130365 3.645979 4.943628 40 H 5.145078 5.084905 3.426300 5.607277 6.464679 41 H 5.629091 5.707683 3.426358 5.391072 7.026980 42 H 5.086419 2.870325 3.919310 6.387192 5.615911 43 H 4.944806 5.449413 7.188721 5.797069 3.496164 44 H 6.481070 4.457977 5.010579 7.275199 6.979241 45 H 6.356976 6.821704 8.582020 6.943398 4.859583 46 H 4.565264 5.319823 6.249186 4.562549 3.713306 47 H 8.300212 8.702462 10.410434 8.674012 6.872179 48 H 7.043973 7.603539 8.609272 6.935489 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640200 6.814406 0.000000 19 C 1.384617 2.782722 7.998777 0.000000 20 C 2.758214 1.391171 8.149169 2.424695 0.000000 21 C 3.745317 4.286224 6.826581 4.501889 4.967792 22 C 6.654419 7.289137 1.372956 8.007524 8.555849 23 C 2.367540 2.385234 8.645120 1.386525 1.385663 24 C 7.917246 7.797269 1.469653 9.267131 9.165167 25 C 4.877487 4.314643 7.252732 5.542819 5.040407 26 C 9.117258 9.143816 2.509709 10.483635 10.510462 27 C 8.134046 7.595417 2.481103 9.431149 8.962632 28 C 10.316555 10.141582 3.778455 11.674554 11.520316 29 C 9.455100 8.764226 3.760557 10.735235 10.121025 30 C 10.473475 9.976797 4.270777 11.794302 11.348967 31 C 11.820084 11.195741 5.699069 13.126207 12.557834 32 H 2.736680 3.856277 4.305576 3.967593 4.823011 33 H 4.135621 4.487364 3.628991 5.466149 5.742807 34 H 2.891523 4.123745 4.787524 4.167547 5.117437 35 H 4.547967 3.839398 4.089618 5.566187 4.988438 36 H 3.346879 3.002572 5.342236 4.128452 3.842503 37 H 4.527269 4.630622 4.294426 5.488919 5.574106 38 H 4.015297 2.893613 4.928911 5.068974 4.213254 39 H 3.351925 1.084164 6.606350 3.866825 2.148122 40 H 2.152413 3.866108 8.650601 1.083441 3.410892 41 H 3.842252 2.165455 8.917692 3.400460 1.084122 42 H 3.676858 4.781639 7.099849 4.361806 5.342954 43 H 7.572985 8.328515 2.219779 8.915396 9.581954 44 H 5.763335 4.862450 7.957128 6.323670 5.493022 45 H 9.229156 9.525502 2.744170 10.600334 10.868314 46 H 7.384902 6.650351 2.668779 8.634328 8.002536 47 H 11.240523 11.164850 4.653911 12.608439 12.543377 48 H 9.804601 8.857481 4.628133 11.028419 10.178941 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039607 8.845009 0.000000 24 C 7.829603 2.537068 9.800782 0.000000 25 C 2.089270 7.654288 5.589883 7.957305 0.000000 26 C 8.832647 3.023196 11.093403 1.402932 9.030871 27 C 8.047882 3.775623 9.772343 1.402361 7.829662 28 C 9.883678 4.406605 12.200199 2.424394 9.869726 29 C 9.186328 4.956929 11.007021 2.425275 8.778827 30 C 10.048853 5.215254 12.166247 2.801318 9.758902 31 C 11.280958 6.619916 13.437585 4.229629 10.842724 32 H 4.931909 4.210316 4.841197 5.685562 6.023756 33 H 3.201051 3.814166 6.125388 4.663056 3.870511 34 H 2.644232 4.596512 5.107455 6.057366 4.134354 35 H 6.395111 4.866665 5.723236 4.890125 6.515687 36 H 6.130192 5.780587 4.312073 6.390252 6.560776 37 H 6.992300 4.638639 5.929249 5.349230 7.579695 38 H 3.676265 5.656404 5.115771 5.627214 3.138912 39 H 4.673756 7.271887 3.372220 7.420034 4.258743 40 H 5.013412 8.508981 2.162167 9.982597 6.291854 41 H 5.752766 9.428339 2.144646 9.837157 5.505431 42 H 1.081205 6.933266 5.137679 8.217529 3.149054 43 H 7.602561 1.080620 9.816405 2.947110 8.460681 44 H 3.135041 8.473539 6.176475 8.521489 1.081467 45 H 8.943890 2.725098 11.329534 2.165031 9.367244 46 H 7.484322 4.041589 8.876808 2.146437 7.167000 47 H 10.711786 5.065640 13.185146 3.407462 10.755981 48 H 9.546838 5.899340 11.167856 3.408633 8.921416 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137021 8.074143 7.515977 8.388975 33 H 5.702504 5.025947 6.817188 6.260286 7.062866 34 H 7.053611 6.555963 8.283090 7.862448 8.645852 35 H 6.244958 4.653549 7.180730 5.842735 7.012866 36 H 7.699544 6.337461 8.754582 7.578618 8.706230 37 H 6.537528 5.502412 7.626172 6.755861 7.725600 38 H 6.922930 5.327584 7.787138 6.403508 7.564767 39 H 8.795943 7.039945 9.685886 8.116383 9.387822 40 H 11.140761 10.254009 12.380390 11.585539 12.589341 41 H 11.208741 9.502858 12.145394 10.583462 11.865331 42 H 9.153927 8.592493 10.284683 9.786675 10.577988 43 H 2.914425 4.322625 4.250864 5.322120 5.296485 44 H 9.592715 8.246985 10.320185 9.076761 10.086829 45 H 1.084895 3.404090 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383208 3.255805 0.000000 34 H 10.010093 2.600618 1.779354 0.000000 35 H 8.253096 3.058782 4.262399 4.742002 0.000000 36 H 9.983811 2.497201 4.715109 4.522258 1.776199 37 H 9.031843 2.474097 4.856206 4.871229 1.774236 38 H 8.735627 4.031688 2.595637 3.460936 3.485595 39 H 10.538125 4.316425 4.524817 4.583170 3.536991 40 H 13.947911 4.492465 6.144168 4.647933 6.436425 41 H 13.011158 5.802981 6.595910 6.117648 5.550418 42 H 11.855946 4.892693 3.584182 2.543372 6.828185 43 H 6.630471 5.142543 4.653848 5.377280 5.923108 44 H 11.074875 6.955245 4.764895 5.186570 7.110786 45 H 4.579412 6.841220 5.856310 7.034262 6.728326 46 H 4.595253 5.568602 4.593138 6.087220 3.763510 47 H 2.674679 8.952489 7.678730 9.101101 8.210796 48 H 2.674657 8.044201 6.785157 8.412915 6.041977 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982983 4.816794 0.000000 39 H 3.162422 4.703814 2.407404 0.000000 40 H 4.931223 6.133259 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498998 4.299214 42 H 6.394160 7.165926 4.506788 5.344424 4.653169 43 H 6.815871 5.598949 6.650997 8.332538 9.348847 44 H 7.244240 8.325865 3.662453 4.640442 7.107582 45 H 8.027105 6.782302 7.417472 9.289721 11.168844 46 H 5.484343 4.851114 4.469476 6.039989 9.508654 47 H 9.750150 8.557812 8.798274 10.735766 13.276476 48 H 7.809765 7.143792 6.524800 8.104694 11.935958 41 42 43 44 45 41 H 0.000000 42 H 6.217643 0.000000 43 H 10.473574 7.597251 0.000000 44 H 5.767295 4.166342 9.282229 0.000000 45 H 11.639337 9.143382 2.246281 10.010482 0.000000 46 H 8.494848 8.088596 4.796005 7.561118 4.296996 47 H 13.190818 11.066165 4.697560 11.211927 2.451821 48 H 10.536345 10.233229 6.345079 9.105500 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760330 0.0623247 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3878482116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2348 2242. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000553 -0.000002921 -0.000001834 2 9 0.000000352 -0.000002246 -0.000000611 3 9 -0.000000039 0.000001181 -0.000000180 4 8 -0.000000207 0.000001392 0.000000623 5 7 -0.000000136 -0.000000953 0.000002703 6 7 0.000000043 -0.000000241 -0.000001318 7 7 -0.000000166 0.000000241 0.000003460 8 7 -0.000000251 -0.000001248 0.000005002 9 7 -0.000000296 0.000002443 -0.000000025 10 6 -0.000000041 0.000000135 0.000000031 11 6 0.000000161 -0.000000445 -0.000001578 12 6 0.000000108 -0.000001324 0.000001257 13 6 0.000000046 0.000000288 0.000000150 14 6 0.000000032 0.000001053 -0.000002620 15 6 0.000000160 -0.000000900 -0.000001641 16 6 0.000000054 -0.000000777 -0.000000588 17 6 -0.000000277 0.000001774 0.000000255 18 6 0.000000212 -0.000001033 -0.000001308 19 6 0.000000069 -0.000000567 -0.000000511 20 6 -0.000000194 0.000002090 0.000000263 21 6 -0.000000024 -0.000001755 0.000003544 22 6 0.000000355 -0.000002537 -0.000001664 23 6 -0.000000209 0.000000835 -0.000000034 24 6 0.000000079 -0.000000302 -0.000001110 25 6 -0.000000174 0.000000131 0.000004685 26 6 0.000000289 -0.000001116 -0.000001132 27 6 -0.000000122 0.000001205 -0.000000648 28 6 0.000000160 -0.000000380 -0.000000973 29 6 -0.000000179 0.000001961 -0.000000468 30 6 -0.000000130 0.000001102 -0.000000433 31 6 -0.000000195 0.000001885 -0.000000257 32 1 0.000000251 -0.000001274 -0.000001971 33 1 0.000000088 -0.000001419 0.000001322 34 1 0.000000243 -0.000002349 0.000000773 35 1 -0.000000105 0.000001909 -0.000002250 36 1 -0.000000019 0.000001425 -0.000002702 37 1 0.000000145 0.000000665 -0.000003798 38 1 -0.000000258 0.000001381 0.000001668 39 1 -0.000000370 0.000002686 0.000000607 40 1 0.000000231 -0.000001475 -0.000000780 41 1 -0.000000410 0.000003204 0.000000501 42 1 0.000000193 -0.000002920 0.000003099 43 1 0.000000496 -0.000003462 -0.000001859 44 1 -0.000000449 0.000001052 0.000005604 45 1 0.000000335 -0.000002331 -0.000001480 46 1 -0.000000207 0.000001850 -0.000000641 47 1 0.000000155 -0.000001060 -0.000001010 48 1 -0.000000355 0.000003147 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005604 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 0.000000167 RMS 0.000000041 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= 8.41D-11 DEPred=-1.10D-11 R=-7.63D+00 Trust test=-7.63D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00173 0.00267 0.00344 0.00471 Eigenvalues --- 0.00550 0.00995 0.01239 0.01484 0.01530 Eigenvalues --- 0.01809 0.01836 0.01941 0.01958 0.02072 Eigenvalues --- 0.02126 0.02146 0.02152 0.02172 0.02189 Eigenvalues --- 0.02201 0.02204 0.02220 0.02225 0.02240 Eigenvalues --- 0.02262 0.02269 0.02277 0.02289 0.02478 Eigenvalues --- 0.02520 0.02859 0.02979 0.03831 0.04750 Eigenvalues --- 0.04896 0.04956 0.05401 0.05474 0.05617 Eigenvalues --- 0.05698 0.05896 0.06137 0.06406 0.07025 Eigenvalues --- 0.07091 0.08112 0.08971 0.09302 0.12232 Eigenvalues --- 0.13392 0.14689 0.15125 0.15455 0.15981 Eigenvalues --- 0.15997 0.16006 0.16006 0.16019 0.16028 Eigenvalues --- 0.16053 0.16106 0.16175 0.16543 0.16742 Eigenvalues --- 0.17655 0.18605 0.20278 0.21762 0.21967 Eigenvalues --- 0.22485 0.22781 0.23281 0.23834 0.24019 Eigenvalues --- 0.24176 0.24268 0.24555 0.24756 0.24928 Eigenvalues --- 0.25019 0.25103 0.25892 0.26601 0.26691 Eigenvalues --- 0.27879 0.28311 0.29440 0.29726 0.30970 Eigenvalues --- 0.32079 0.33026 0.33903 0.34439 0.34473 Eigenvalues --- 0.34520 0.34563 0.34823 0.35185 0.35296 Eigenvalues --- 0.35405 0.35431 0.35461 0.35523 0.35541 Eigenvalues --- 0.35588 0.35670 0.35868 0.35992 0.36334 Eigenvalues --- 0.36603 0.41061 0.41955 0.42404 0.42660 Eigenvalues --- 0.42860 0.43693 0.45010 0.45439 0.46070 Eigenvalues --- 0.46539 0.47032 0.47552 0.47640 0.47729 Eigenvalues --- 0.48533 0.48871 0.49810 0.50362 0.52397 Eigenvalues --- 0.53208 0.54418 0.55926 0.57165 0.61624 Eigenvalues --- 0.63637 0.65241 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.76862660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27994 0.72006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 -0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 0.00000 -0.00000 1.96969 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89319 0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92532 0.00000 0.00000 -0.00000 0.00000 1.92532 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 0.00000 -0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 -0.00000 -0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.159315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701265 2.561139 2 9 0 -3.564271 -1.136539 1.728040 3 9 0 -6.998706 -1.092960 -1.444062 4 8 0 -0.864835 0.296921 -1.249659 5 7 0 -2.136016 2.031916 0.742832 6 7 0 1.551055 -1.019863 0.226885 7 7 0 -1.833998 2.740194 -0.365515 8 7 0 -3.515821 3.729771 0.760005 9 7 0 8.659841 0.910589 -1.678140 10 6 0 -1.554992 -0.206819 -0.135059 11 6 0 -0.884044 -1.560009 0.255001 12 6 0 -1.434357 0.798746 1.032754 13 6 0 -3.029968 -0.450545 -0.476197 14 6 0 -0.801525 -2.504283 -0.945457 15 6 0 0.479770 -1.381628 0.865119 16 6 0 -3.962329 -0.899189 0.459721 17 6 0 -3.507842 -0.231903 -1.769786 18 6 0 2.651011 -0.965485 1.052715 19 6 0 -5.296970 -1.122613 0.166499 20 6 0 -4.838922 -0.442223 -2.115256 21 6 0 -3.140259 2.632374 1.397626 22 6 0 2.402192 -1.304180 2.359766 23 6 0 -5.712400 -0.884569 -1.134733 24 6 0 3.947886 -0.566657 0.487975 25 6 0 -2.691321 3.746102 -0.312085 26 6 0 5.110704 -0.517425 1.271333 27 6 0 4.034009 -0.224325 -0.869231 28 6 0 6.322850 -0.138556 0.720278 29 6 0 5.241294 0.156059 -1.432112 30 6 0 6.395144 0.201140 -0.638434 31 6 0 7.643571 0.592254 -1.211613 32 1 0 -1.525270 -2.012119 1.017890 33 1 0 -0.377224 1.029851 1.187179 34 1 0 -1.850590 0.392118 1.954376 35 1 0 -0.146634 -2.086582 -1.711572 36 1 0 -1.792522 -2.664871 -1.377627 37 1 0 -0.401245 -3.472227 -0.633113 38 1 0 -1.066723 1.250764 -1.305434 39 1 0 -2.801726 0.106000 -2.519875 40 1 0 -5.983994 -1.469797 0.928932 41 1 0 -5.197455 -0.269371 -3.123669 42 1 0 -3.552920 2.246195 2.319353 43 1 0 3.084807 -1.343970 3.196541 44 1 0 -2.712736 4.514231 -1.073066 45 1 0 5.075781 -0.778087 2.323870 46 1 0 3.135947 -0.261051 -1.475327 47 1 0 7.215832 -0.104348 1.335089 48 1 0 5.296861 0.419049 -2.483124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744384 4.675411 0.000000 4 O 4.596165 4.267136 6.292370 0.000000 5 N 5.057248 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332321 8.711820 3.122599 4.813943 7 N 5.913737 4.733485 6.521544 2.773188 1.349557 8 N 7.137440 4.961896 6.344063 4.780265 2.187891 9 N 9.346041 12.853860 15.787941 9.554038 11.120657 10 C 3.849527 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655173 2.960623 6.377707 2.405325 1.448134 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917947 4.080573 6.375381 2.818384 5.020785 15 C 1.747005 4.142339 7.832193 3.016252 4.302276 16 C 5.222212 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745117 3.649662 18 C 2.535363 6.254204 9.968309 4.388140 5.656508 19 C 6.530154 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647121 21 C 5.939141 3.807055 6.069671 4.200001 1.340823 22 C 1.710497 6.002155 10.143500 5.124933 5.859978 23 C 7.489829 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635119 11.128236 5.189164 6.620530 25 C 7.055241 5.363240 6.576584 4.013969 2.087977 26 C 4.698414 8.709023 12.423462 6.536484 7.700221 27 C 4.972846 8.081573 11.081776 4.941164 6.764509 28 C 6.072905 9.988329 13.529933 7.465461 8.732919 29 C 6.289797 9.444330 12.303568 6.110479 7.916687 30 C 6.761410 10.323737 13.480317 7.286293 8.834044 31 C 8.185730 11.715205 14.740768 8.513616 10.076350 32 H 2.767324 2.329910 6.071619 3.302971 4.099133 33 H 3.258661 3.891407 7.434633 2.590971 2.072421 34 H 3.393655 2.307537 6.344913 3.353597 2.058699 35 H 4.382882 4.941028 6.928905 2.531849 5.190739 36 H 4.786456 3.888452 5.438719 3.106314 5.164702 37 H 3.829677 4.586416 7.060101 3.847274 5.932811 38 H 5.193046 4.597710 6.379709 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324101 3.846762 40 H 6.933482 2.569959 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754387 5.442257 42 H 5.844798 3.434045 6.098088 4.874763 2.130481 43 H 2.445334 6.812471 11.102946 6.169351 6.683883 44 H 7.989675 6.364158 7.067373 4.607779 3.129213 45 H 4.428913 8.667988 12.652655 7.015459 7.899736 46 H 4.904782 7.478032 10.168787 4.045802 6.162104 47 H 6.771400 10.836534 14.517373 8.493475 9.611007 48 H 7.113951 9.933450 12.431684 6.285129 8.261707 6 7 8 9 10 6 N 0.000000 7 N 5.093873 0.000000 8 N 6.965376 2.252685 0.000000 9 N 7.608588 10.732711 12.733384 0.000000 10 C 3.231032 2.969148 4.488066 10.390982 0.000000 11 C 2.494445 4.447381 5.929845 10.046224 1.559949 12 C 3.587400 2.425714 3.605246 10.452477 1.545800 13 C 4.669499 3.409312 4.386262 11.830004 1.533405 14 C 3.018695 5.376510 7.009952 10.085416 2.550058 15 C 1.298410 4.884404 6.488621 8.867694 2.553584 16 C 5.519617 4.296034 4.660130 12.929227 2.574570 17 C 5.495453 3.688779 4.700508 12.221546 2.546877 18 C 1.376538 5.988216 7.756348 6.861724 4.435859 19 C 6.849062 5.215025 5.202919 14.224246 3.864197 20 C 6.830160 4.713697 5.236722 13.573421 3.841977 21 C 6.059529 2.196954 1.323589 12.315325 3.594887 22 C 2.313969 6.459831 7.932388 7.769689 4.804961 23 C 7.391217 5.364010 5.450424 14.494109 4.329288 24 C 2.453236 6.715199 8.616277 5.392293 5.549714 25 C 6.403332 1.322766 1.352570 11.779436 4.116816 26 C 3.743584 7.843483 9.628970 4.830630 6.819525 27 C 2.828323 6.593603 8.676936 4.831220 5.637043 28 C 4.877516 8.717815 10.571895 3.509223 7.924434 29 C 4.213423 7.607571 9.708958 3.509460 6.928459 30 C 5.069993 8.616267 10.612921 2.590976 7.976496 31 C 6.464283 9.754683 11.758543 1.162664 9.295755 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973508 2.730992 4.162071 9.481183 2.159816 34 H 4.068059 3.300852 3.916560 11.132526 2.193591 35 H 2.788845 5.287422 7.161709 9.302589 2.828847 36 H 4.057095 5.499165 6.959216 11.051069 2.764492 37 H 3.250410 6.381109 7.969325 10.119508 3.498868 38 H 3.788998 1.921083 4.050876 9.739644 1.932029 39 H 5.268677 3.537901 4.939561 11.520565 2.709161 40 H 7.581047 6.051618 5.758118 15.063365 4.726865 41 H 7.571779 5.289399 5.822711 13.982364 4.712032 42 H 6.410625 3.226026 2.152659 12.919572 4.004139 43 H 3.358020 7.318693 8.674551 7.741225 5.824122 44 H 7.106052 2.102384 2.149528 11.945202 4.950611 45 H 4.108467 8.207078 9.827618 5.631446 7.095057 46 H 2.446467 5.910964 8.072756 5.650423 4.878952 47 H 5.844312 9.637577 11.410502 3.492106 8.893773 48 H 4.842074 7.792376 9.957014 3.492742 7.270008 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813336 4.486573 17 C 3.570426 3.635355 1.396259 3.628688 4.915856 18 C 3.672386 4.450072 5.905613 4.275581 2.218706 19 C 4.435433 4.400204 2.450312 4.832648 5.824593 20 C 4.744325 4.800107 2.441085 4.681997 6.168760 21 C 4.896139 2.530894 3.609399 6.111051 5.431426 22 C 3.910861 4.571910 6.187062 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174552 6.526059 24 C 4.938479 5.579395 7.045109 5.325977 3.582492 25 C 5.634062 3.474977 4.213486 6.560472 6.142903 26 C 6.169029 6.680348 8.326396 6.619382 4.728362 27 C 5.218735 5.879391 7.078519 5.346626 4.120672 28 C 7.360457 7.819874 9.434198 7.689477 5.975599 29 C 6.581110 7.145133 8.348385 6.620417 5.505803 30 C 7.542311 8.028143 9.449008 7.694519 6.305354 31 C 8.916469 9.353534 10.749545 8.998835 7.715509 32 H 1.094338 2.812374 2.633425 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149490 2.579418 34 H 2.762769 1.089947 2.829964 4.230686 3.124618 35 H 2.165285 4.185053 3.537850 1.091004 2.743844 36 H 2.170605 4.234957 2.692042 1.092993 3.440920 37 H 2.162965 4.699323 4.008163 1.093023 2.718730 38 H 3.220058 2.409688 2.726980 3.781572 3.745989 39 H 3.762051 3.869207 2.130366 3.645981 4.943627 40 H 5.145077 5.084906 3.426300 5.607270 6.464680 41 H 5.629092 5.707682 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919309 6.387190 5.615914 43 H 4.944806 5.449408 7.188719 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979242 45 H 6.356975 6.821677 8.582006 6.943412 4.859582 46 H 4.565266 5.319898 6.249214 4.562515 3.713308 47 H 8.300213 8.702456 10.410429 8.674018 6.872179 48 H 7.043975 7.603608 8.609299 6.935460 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640204 6.814406 0.000000 19 C 1.384617 2.782722 7.998780 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745317 4.286222 6.826592 4.501888 4.967790 22 C 6.654420 7.289134 1.372956 8.007527 8.555847 23 C 2.367540 2.385234 8.645121 1.386524 1.385663 24 C 7.917252 7.797270 1.469653 9.267136 9.165167 25 C 4.877486 4.314641 7.252741 5.542818 5.040405 26 C 9.117257 9.143810 2.509709 10.483634 10.510456 27 C 8.134063 7.595431 2.481104 9.431163 8.962642 28 C 10.316557 10.141579 3.778455 11.674556 11.520313 29 C 9.455118 8.764241 3.760558 10.735249 10.121037 30 C 10.473487 9.976804 4.270777 11.794311 11.348972 31 C 11.820096 11.195749 5.699069 13.126217 12.557840 32 H 2.736681 3.856280 4.305576 3.967595 4.823015 33 H 4.135621 4.487364 3.629002 5.466149 5.742806 34 H 2.891523 4.123744 4.787535 4.167547 5.117436 35 H 4.547960 3.839392 4.089617 5.566179 4.988430 36 H 3.346871 3.002573 5.342234 4.128443 3.842501 37 H 4.527265 4.630622 4.294420 5.488915 5.574105 38 H 4.015297 2.893612 4.928912 5.068974 4.213253 39 H 3.351924 1.084164 6.606348 3.866825 2.148122 40 H 2.152413 3.866108 8.650605 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676857 4.781638 7.099861 4.361806 5.342953 43 H 7.572987 8.328512 2.219779 8.915399 9.581952 44 H 5.763335 4.862448 7.957136 6.323669 5.493019 45 H 9.229147 9.525488 2.744169 10.600326 10.868301 46 H 7.384927 6.650375 2.668780 8.634348 8.002554 47 H 11.240522 11.164842 4.653910 12.608437 12.543370 48 H 9.804626 8.857504 4.628133 11.028440 10.178959 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039607 8.845010 0.000000 24 C 7.829627 2.537068 9.800785 0.000000 25 C 2.089270 7.654281 5.589882 7.957328 0.000000 26 C 8.832642 3.023195 11.093400 1.402932 9.030862 27 C 8.047949 3.775624 9.772354 1.402361 7.829736 28 C 9.883687 4.406604 12.200198 2.424394 9.869732 29 C 9.186402 4.956929 11.007032 2.425275 8.778910 30 C 10.048898 5.215253 12.166253 2.801318 9.758950 31 C 11.281011 6.619915 13.437592 4.229629 10.842781 32 H 4.931906 4.210316 4.841200 5.685562 6.023755 33 H 3.201051 3.814160 6.125388 4.663079 3.870511 34 H 2.644231 4.596512 5.107455 6.057385 4.134354 35 H 6.395111 4.866669 5.723227 4.890121 6.515689 36 H 6.130190 5.780589 4.312067 6.390247 6.560777 37 H 6.992299 4.638644 5.929246 5.349217 7.579695 38 H 3.676266 5.656395 5.115770 5.627223 3.138913 39 H 4.673754 7.271882 3.372220 7.420034 4.258740 40 H 5.013413 8.508985 2.162167 9.982603 6.291854 41 H 5.752764 9.428336 2.144646 9.837155 5.505428 42 H 1.081205 6.933264 5.137678 8.217553 3.149054 43 H 7.602555 1.080620 9.816406 2.947109 8.460671 44 H 3.135041 8.473531 6.176474 8.521512 1.081467 45 H 8.943852 2.725095 11.329525 2.165031 9.367199 46 H 7.484418 4.041590 8.876825 2.146438 7.167109 47 H 10.711777 5.065639 13.185141 3.407463 10.755967 48 H 9.546938 5.899340 11.167874 3.408633 8.921533 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137020 8.074143 7.515977 8.388974 33 H 5.702500 5.026008 6.817196 6.260347 7.062903 34 H 7.053611 6.556010 8.283099 7.862496 8.645882 35 H 6.244965 4.653528 7.180733 5.842715 7.012857 36 H 7.699548 6.337444 8.754583 7.578601 8.706222 37 H 6.537534 5.502372 7.626171 6.755821 7.725579 38 H 6.922920 5.327629 7.787137 6.403554 7.564791 39 H 8.795935 7.039959 9.685881 8.116398 9.387827 40 H 11.140762 10.254022 12.380393 11.585553 12.589350 41 H 11.208734 9.502865 12.145389 10.583470 11.865333 42 H 9.153924 8.592557 10.284693 9.786744 10.578031 43 H 2.914423 4.322625 4.250861 5.322120 5.296484 44 H 9.592705 8.247062 10.320190 9.076848 10.086880 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383248 3.255803 0.000000 34 H 10.010127 2.600614 1.779354 0.000000 35 H 8.253086 3.058782 4.262404 4.742003 0.000000 36 H 9.983801 2.497201 4.715111 4.522256 1.776199 37 H 9.031819 2.474098 4.856207 4.871228 1.774236 38 H 8.735654 4.031688 2.595637 3.460937 3.485597 39 H 10.538133 4.316428 4.524816 4.583170 3.536988 40 H 13.947922 4.492466 6.144168 4.647934 6.436416 41 H 13.011161 5.802984 6.595909 6.117648 5.550411 42 H 11.855997 4.892689 3.584181 2.543371 6.828184 43 H 6.630469 5.142543 4.653840 5.377278 5.923113 44 H 11.074935 6.955244 4.764895 5.186570 7.110788 45 H 4.579412 6.841220 5.856277 7.034240 6.728341 46 H 4.595253 5.568601 4.593227 6.087285 3.763472 47 H 2.674679 8.952490 7.678723 9.101099 8.210805 48 H 2.674657 8.044200 6.785238 8.412977 6.041947 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982988 4.816796 0.000000 39 H 3.162428 4.703817 2.407403 0.000000 40 H 4.931212 6.133253 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394156 7.165923 4.506788 5.344422 4.653169 43 H 6.815873 5.598954 6.650987 8.332533 9.348852 44 H 7.244243 8.325867 3.662454 4.640439 7.107581 45 H 8.027118 6.782327 7.417441 9.289704 11.168838 46 H 5.484315 4.851052 4.469550 6.040015 9.508673 47 H 9.750156 8.557821 8.798261 10.735757 13.276476 48 H 7.809740 7.143737 6.524868 8.104719 11.935977 41 42 43 44 45 41 H 0.000000 42 H 6.217641 0.000000 43 H 10.473571 7.597247 0.000000 44 H 5.767292 4.166342 9.282218 0.000000 45 H 11.639324 9.143347 2.246277 10.010434 0.000000 46 H 8.494863 8.088685 4.796007 7.561232 4.296996 47 H 13.190810 11.066158 4.697557 11.211911 2.451821 48 H 10.536360 10.233322 6.345078 9.105626 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872155423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2057 106. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000543 -0.000002829 -0.000002162 2 9 0.000000282 -0.000002211 -0.000000791 3 9 -0.000000167 0.000001157 -0.000000195 4 8 -0.000000192 0.000001396 0.000000568 5 7 -0.000000002 -0.000000874 0.000002483 6 7 -0.000000153 -0.000000228 -0.000001443 7 7 -0.000000339 0.000000136 0.000003753 8 7 -0.000000361 -0.000000911 0.000004843 9 7 -0.000000329 0.000002467 -0.000000017 10 6 -0.000000052 0.000000066 0.000000147 11 6 0.000000246 -0.000000389 -0.000001463 12 6 0.000000031 -0.000001144 0.000001239 13 6 -0.000000141 0.000000281 -0.000000092 14 6 0.000000033 0.000000986 -0.000002662 15 6 -0.000000005 -0.000001026 -0.000001384 16 6 0.000000193 -0.000000807 -0.000000350 17 6 -0.000000178 0.000001756 0.000000411 18 6 0.000000355 -0.000001036 -0.000001070 19 6 0.000000158 -0.000000566 -0.000000366 20 6 -0.000000241 0.000002082 0.000000236 21 6 0.000000244 -0.000002111 0.000003583 22 6 0.000000329 -0.000002617 -0.000001571 23 6 -0.000000118 0.000000908 -0.000000194 24 6 0.000000141 -0.000000301 -0.000001089 25 6 -0.000000094 0.000000033 0.000004650 26 6 0.000000413 -0.000001120 -0.000001108 27 6 -0.000000065 0.000001308 -0.000000898 28 6 0.000000086 -0.000000433 -0.000000955 29 6 -0.000000116 0.000001991 -0.000000374 30 6 -0.000000119 0.000001135 -0.000000531 31 6 -0.000000248 0.000001842 -0.000000215 32 1 0.000000309 -0.000001260 -0.000002021 33 1 0.000000036 -0.000001418 0.000001334 34 1 0.000000264 -0.000002353 0.000000755 35 1 -0.000000101 0.000001914 -0.000002263 36 1 -0.000000001 0.000001438 -0.000002691 37 1 0.000000131 0.000000676 -0.000003807 38 1 -0.000000233 0.000001381 0.000001650 39 1 -0.000000363 0.000002660 0.000000622 40 1 0.000000192 -0.000001481 -0.000000759 41 1 -0.000000426 0.000003195 0.000000492 42 1 0.000000114 -0.000002881 0.000003197 43 1 0.000000507 -0.000003464 -0.000001884 44 1 -0.000000471 0.000001061 0.000005614 45 1 0.000000380 -0.000002371 -0.000001478 46 1 -0.000000239 0.000001874 -0.000000623 47 1 0.000000158 -0.000001098 -0.000001002 48 1 -0.000000392 0.000003185 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 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 0.000000326 RMS 0.000000062 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 54 DE= -4.91D-11 DEPred=-2.16D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00192 0.00281 0.00333 0.00474 Eigenvalues --- 0.00546 0.00993 0.01235 0.01475 0.01539 Eigenvalues --- 0.01804 0.01827 0.01937 0.01951 0.02070 Eigenvalues --- 0.02117 0.02142 0.02150 0.02172 0.02189 Eigenvalues --- 0.02199 0.02204 0.02220 0.02225 0.02240 Eigenvalues --- 0.02259 0.02269 0.02277 0.02289 0.02476 Eigenvalues --- 0.02519 0.02819 0.02938 0.03828 0.04562 Eigenvalues --- 0.04817 0.04944 0.05389 0.05458 0.05616 Eigenvalues --- 0.05687 0.05871 0.06101 0.06350 0.07042 Eigenvalues --- 0.07072 0.08111 0.08868 0.09295 0.12131 Eigenvalues --- 0.13305 0.14010 0.14848 0.15410 0.15980 Eigenvalues --- 0.15997 0.16005 0.16007 0.16013 0.16028 Eigenvalues --- 0.16049 0.16105 0.16179 0.16525 0.16752 Eigenvalues --- 0.17628 0.18506 0.20032 0.21748 0.21968 Eigenvalues --- 0.22476 0.22769 0.23261 0.23637 0.23999 Eigenvalues --- 0.24135 0.24259 0.24541 0.24746 0.24911 Eigenvalues --- 0.25020 0.25075 0.25875 0.26555 0.26603 Eigenvalues --- 0.27403 0.28353 0.29433 0.29641 0.30882 Eigenvalues --- 0.32072 0.33014 0.33867 0.34413 0.34445 Eigenvalues --- 0.34514 0.34537 0.34818 0.35125 0.35292 Eigenvalues --- 0.35404 0.35432 0.35465 0.35498 0.35538 Eigenvalues --- 0.35578 0.35633 0.35869 0.35983 0.36147 Eigenvalues --- 0.36456 0.40810 0.41785 0.42397 0.42608 Eigenvalues --- 0.42806 0.43465 0.45013 0.45436 0.45980 Eigenvalues --- 0.46434 0.46997 0.47507 0.47652 0.47725 Eigenvalues --- 0.48473 0.48862 0.49524 0.49930 0.52485 Eigenvalues --- 0.53231 0.54481 0.55934 0.57162 0.61592 Eigenvalues --- 0.63631 0.65239 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.99161674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42620 0.57380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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-3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D106 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.332286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701242 2.561150 2 9 0 -3.564277 -1.136541 1.728038 3 9 0 -6.998697 -1.092973 -1.444079 4 8 0 -0.864831 0.296926 -1.249650 5 7 0 -2.136027 2.031919 0.742834 6 7 0 1.551057 -1.019860 0.226891 7 7 0 -1.834003 2.740197 -0.365510 8 7 0 -3.515839 3.729767 0.759997 9 7 0 8.659842 0.910571 -1.678157 10 6 0 -1.554992 -0.206815 -0.135052 11 6 0 -0.884042 -1.560003 0.255011 12 6 0 -1.434364 0.798751 1.032760 13 6 0 -3.029966 -0.450545 -0.476197 14 6 0 -0.801521 -2.504279 -0.945444 15 6 0 0.479772 -1.381618 0.865129 16 6 0 -3.962329 -0.899192 0.459717 17 6 0 -3.507835 -0.231905 -1.769788 18 6 0 2.651014 -0.965478 1.052720 19 6 0 -5.296969 -1.122620 0.166489 20 6 0 -4.838913 -0.442228 -2.115264 21 6 0 -3.140277 2.632372 1.397621 22 6 0 2.402194 -1.304162 2.359774 23 6 0 -5.712394 -0.884577 -1.134744 24 6 0 3.947890 -0.566657 0.487976 25 6 0 -2.691331 3.746102 -0.312087 26 6 0 5.110716 -0.517457 1.271323 27 6 0 4.034003 -0.224300 -0.869224 28 6 0 6.322861 -0.138592 0.720264 29 6 0 5.241288 0.156080 -1.432110 30 6 0 6.395146 0.201131 -0.638443 31 6 0 7.643573 0.592240 -1.211626 32 1 0 -1.525268 -2.012111 1.017901 33 1 0 -0.377234 1.029860 1.187189 34 1 0 -1.850601 0.392123 1.954380 35 1 0 -0.146631 -2.086580 -1.711561 36 1 0 -1.792518 -2.664871 -1.377614 37 1 0 -0.401240 -3.472222 -0.633098 38 1 0 -1.066720 1.250770 -1.305426 39 1 0 -2.801718 0.106002 -2.519874 40 1 0 -5.983995 -1.469806 0.928919 41 1 0 -5.197442 -0.269378 -3.123679 42 1 0 -3.552943 2.246191 2.319345 43 1 0 3.084809 -1.343944 3.196550 44 1 0 -2.712744 4.514231 -1.073068 45 1 0 5.075802 -0.778142 2.323854 46 1 0 3.135935 -0.261003 -1.475312 47 1 0 7.215850 -0.104409 1.335066 48 1 0 5.296848 0.419090 -2.483118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596159 4.267136 6.292371 0.000000 5 N 5.057243 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332325 8.711819 3.122597 4.813952 7 N 5.913729 4.733486 6.521547 2.773188 1.349557 8 N 7.137437 4.961895 6.344058 4.780264 2.187891 9 N 9.346041 12.853867 15.787933 9.554035 11.120674 10 C 3.849525 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835015 12 C 3.655169 2.960623 6.377707 2.405325 1.448133 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080568 6.375376 2.818386 5.020785 15 C 1.747005 4.142343 7.832193 3.016249 4.302278 16 C 5.222217 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254211 9.968309 4.388137 5.656517 19 C 6.530160 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647120 21 C 5.939139 3.807053 6.069667 4.200000 1.340823 22 C 1.710497 6.002163 10.143503 5.124927 5.859981 23 C 7.489834 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635127 11.128235 5.189162 6.620543 25 C 7.055235 5.363240 6.576584 4.013968 2.087977 26 C 4.698416 8.709038 12.423466 6.536489 7.700253 27 C 4.972845 8.081572 11.081766 4.941152 6.764505 28 C 6.072907 9.988343 13.529935 7.465464 8.732950 29 C 6.289796 9.444330 12.303557 6.110468 7.916687 30 C 6.761411 10.323744 13.480311 7.286290 8.834060 31 C 8.185730 11.715212 14.740761 8.513612 10.076366 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258654 3.891407 7.434633 2.590970 2.072421 34 H 3.393654 2.307538 6.344914 3.353597 2.058699 35 H 4.382884 4.941023 6.928897 2.531852 5.190740 36 H 4.786458 3.888444 5.438712 3.106319 5.164701 37 H 3.829681 4.586412 7.060096 3.847276 5.932811 38 H 5.193038 4.597711 6.379710 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846761 40 H 6.933490 2.569960 2.608207 5.837237 5.206109 41 H 8.351491 5.192143 2.596899 4.754388 5.442257 42 H 5.844799 3.434042 6.098081 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169344 6.683883 44 H 7.989668 6.364159 7.067374 4.607778 3.129213 45 H 4.428916 8.668010 12.652666 7.015470 7.899781 46 H 4.904780 7.478024 10.168772 4.045781 6.162081 47 H 6.771402 10.836552 14.517378 8.493482 9.611048 48 H 7.113951 9.933445 12.431668 6.285114 8.261695 6 7 8 9 10 6 N 0.000000 7 N 5.093878 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608587 10.732723 12.733407 0.000000 10 C 3.231035 2.969148 4.488064 10.390984 0.000000 11 C 2.494444 4.447381 5.929843 10.046222 1.559949 12 C 3.587410 2.425713 3.605245 10.452491 1.545800 13 C 4.669499 3.409313 4.386258 11.830002 1.533406 14 C 3.018691 5.376512 7.009949 10.085408 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519619 4.296036 4.660127 12.929228 2.574570 17 C 5.495451 3.688780 4.700503 12.221538 2.546878 18 C 1.376538 5.988221 7.756358 6.861724 4.435861 19 C 6.849063 5.215028 5.202916 14.224245 3.864197 20 C 6.830158 4.713699 5.236717 13.573411 3.841978 21 C 6.059539 2.196954 1.323589 12.315348 3.594885 22 C 2.313969 6.459829 7.932392 7.769690 4.804961 23 C 7.391216 5.364013 5.450420 14.494103 4.329288 24 C 2.453236 6.715207 8.616293 5.392293 5.549717 25 C 6.403339 1.322766 1.352570 11.779453 4.116815 26 C 3.743584 7.843510 9.629009 4.830630 6.819535 27 C 2.828322 6.593593 8.676931 4.831220 5.637037 28 C 4.877516 8.717842 10.571935 3.509222 7.924442 29 C 4.213422 7.607565 9.708957 3.509459 6.928454 30 C 5.069992 8.616278 10.612942 2.590976 7.976498 31 C 6.464282 9.754695 11.758565 1.162664 9.295757 32 H 3.327767 4.959192 6.082603 10.933767 2.142261 33 H 2.973521 2.730990 4.162072 9.481201 2.159816 34 H 4.068069 3.300851 3.916560 11.132543 2.193591 35 H 2.788841 5.287424 7.161708 9.302580 2.828847 36 H 4.057091 5.499167 6.959211 11.051060 2.764492 37 H 3.250404 6.381110 7.969322 10.119497 3.498868 38 H 3.788999 1.921083 4.050875 9.739644 1.932029 39 H 5.268674 3.537901 4.939555 11.520554 2.709161 40 H 7.581049 6.051621 5.758116 15.063366 4.726865 41 H 7.571775 5.289401 5.822705 13.982351 4.712032 42 H 6.410637 3.226026 2.152659 12.919598 4.004137 43 H 3.358020 7.318688 8.674554 7.741227 5.824121 44 H 7.106057 2.102384 2.149528 11.945217 4.950610 45 H 4.108468 8.207118 9.827674 5.631446 7.095073 46 H 2.446466 5.910934 8.072729 5.650423 4.878937 47 H 5.844312 9.637613 11.410555 3.492106 8.893785 48 H 4.842073 7.792357 9.956999 3.492742 7.269998 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635355 1.396259 3.628686 4.915855 18 C 3.672386 4.450081 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681993 6.168760 21 C 4.896137 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571913 6.187064 4.756947 2.436324 23 C 5.069576 5.082638 2.795977 5.174547 6.526060 24 C 4.938479 5.579408 7.045111 5.325972 3.582492 25 C 5.634061 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680374 8.326405 6.619371 4.728363 27 C 5.218733 5.879390 7.078511 5.346626 4.120671 28 C 7.360456 7.819898 9.434204 7.689466 5.975600 29 C 6.581108 7.145134 8.348378 6.620415 5.505802 30 C 7.542309 8.028157 9.449008 7.694512 6.305353 31 C 8.916467 9.353548 10.749544 8.998827 7.715508 32 H 1.094338 2.812371 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230685 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220059 2.409688 2.726981 3.781575 3.745986 39 H 3.762052 3.869207 2.130365 3.645981 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629092 5.707682 3.426359 5.391068 7.026978 42 H 5.086415 2.870324 3.919304 6.387185 5.615918 43 H 4.944806 5.449409 7.188721 5.797073 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979240 45 H 6.356977 6.821714 8.582021 6.943399 4.859584 46 H 4.565263 5.319881 6.249199 4.562522 3.713306 47 H 8.300212 8.702488 10.410439 8.674004 6.872180 48 H 7.043972 7.603601 8.609287 6.935462 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814404 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826604 4.501885 4.967785 22 C 6.654426 7.289133 1.372956 8.007532 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797268 1.469653 9.267139 9.165164 25 C 4.877486 4.314639 7.252747 5.542819 5.040403 26 C 9.117268 9.143813 2.509710 10.483644 10.510459 27 C 8.134058 7.595420 2.481103 9.431157 8.962631 28 C 10.316566 10.141580 3.778456 11.674563 11.520313 29 C 9.455114 8.764229 3.760558 10.735243 10.121024 30 C 10.473489 9.976798 4.270777 11.794312 11.348964 31 C 11.820098 11.195742 5.699069 13.126216 12.557831 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123744 4.787547 4.167548 5.117437 35 H 4.547955 3.839388 4.089613 5.566172 4.988424 36 H 3.346863 3.002572 5.342231 4.128434 3.842498 37 H 4.527261 4.630621 4.294415 5.488910 5.574103 38 H 4.015298 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781632 7.099876 4.361800 5.342946 43 H 7.572993 8.328511 2.219779 8.915405 9.581953 44 H 5.763336 4.862447 7.957141 6.323670 5.493019 45 H 9.229164 9.525497 2.744170 10.600342 10.868310 46 H 7.384916 6.650356 2.668779 8.634336 8.002536 47 H 11.240535 11.164847 4.653911 12.608448 12.543373 48 H 9.804616 8.857486 4.628133 11.028428 10.178940 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039603 8.845013 0.000000 24 C 7.829645 2.537069 9.800784 0.000000 25 C 2.089270 7.654281 5.589882 7.957339 0.000000 26 C 8.832681 3.023197 11.093406 1.402932 9.030895 27 C 8.047947 3.775624 9.772345 1.402361 7.829727 28 C 9.883725 4.406606 12.200201 2.424394 9.869765 29 C 9.186404 4.956929 11.007022 2.425275 8.778904 30 C 10.048919 5.215254 12.166249 2.801318 9.758965 31 C 11.281033 6.619916 13.437587 4.229629 10.842797 32 H 4.931903 4.210317 4.841203 5.685562 6.023753 33 H 3.201052 3.814162 6.125388 4.663095 3.870510 34 H 2.644231 4.596519 5.107456 6.057400 4.134354 35 H 6.395110 4.866668 5.723220 4.890115 6.515689 36 H 6.130184 5.780589 4.312060 6.390243 6.560777 37 H 6.992296 4.638644 5.929242 5.349210 7.579695 38 H 3.676265 5.656389 5.115772 5.627223 3.138912 39 H 4.673749 7.271879 3.372220 7.420029 4.258737 40 H 5.013410 8.508993 2.162167 9.982607 6.291855 41 H 5.752759 9.428336 2.144646 9.837150 5.505427 42 H 1.081205 6.933275 5.137672 8.217574 3.149054 43 H 7.602560 1.080620 9.816410 2.947110 8.460668 44 H 3.135041 8.473529 6.176475 8.521521 1.081467 45 H 8.943906 2.725099 11.329536 2.165031 9.367247 46 H 7.484396 4.041589 8.876810 2.146438 7.167078 47 H 10.711827 5.065641 13.185148 3.407463 10.756012 48 H 9.546927 5.899340 11.167858 3.408633 8.921512 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702531 5.026009 6.817226 6.260352 7.062921 34 H 7.053640 6.556011 8.283126 7.862501 8.645898 35 H 6.244953 4.653528 7.180721 5.842712 7.012849 36 H 7.699538 6.337444 8.754573 7.578599 8.706215 37 H 6.537516 5.502375 7.626153 6.755821 7.725569 38 H 6.922931 5.327615 7.787147 6.403543 7.564791 39 H 8.795936 7.039945 9.685879 8.116383 9.387819 40 H 11.140773 10.254019 12.380403 11.585549 12.589352 41 H 11.208734 9.502852 12.145385 10.583455 11.865323 42 H 9.153966 8.592558 10.284734 9.786750 10.578056 43 H 2.914426 4.322626 4.250865 5.322121 5.296486 44 H 9.592735 8.247050 10.320221 9.076839 10.086892 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383266 3.255799 0.000000 34 H 10.010143 2.600611 1.779354 0.000000 35 H 8.253077 3.058782 4.262408 4.742004 0.000000 36 H 9.983793 2.497201 4.715112 4.522253 1.776199 37 H 9.031808 2.474098 4.856209 4.871227 1.774236 38 H 8.735654 4.031688 2.595636 3.460937 3.485600 39 H 10.538123 4.316432 4.524816 4.583169 3.536986 40 H 13.947923 4.492467 6.144169 4.647935 6.436409 41 H 13.011149 5.802988 6.595909 6.117648 5.550405 42 H 11.856023 4.892685 3.584183 2.543371 6.828181 43 H 6.630471 5.142544 4.653838 5.377284 5.923113 44 H 11.074949 6.955242 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856319 7.034279 6.728327 46 H 4.595253 5.568600 4.593211 6.087274 3.763480 47 H 2.674679 8.952489 7.678760 9.101133 8.210790 48 H 2.674657 8.044198 6.785233 8.412974 6.041948 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816798 0.000000 39 H 3.162432 4.703818 2.407404 0.000000 40 H 4.931202 6.133247 6.047597 4.950175 0.000000 41 H 4.514492 6.282098 4.762327 2.498997 4.299214 42 H 6.394148 7.165919 4.506788 5.344417 4.653164 43 H 6.815874 5.598956 6.650979 8.332529 9.348861 44 H 7.244244 8.325867 3.662454 4.640437 7.107583 45 H 8.027105 6.782302 7.417461 9.289710 11.168856 46 H 5.484320 4.851068 4.469522 6.039993 9.508662 47 H 9.750143 8.557798 8.798277 10.735758 13.276490 48 H 7.809741 7.143744 6.524848 8.104698 11.935968 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473570 7.597257 0.000000 44 H 5.767291 4.166342 9.282212 0.000000 45 H 11.639330 9.143404 2.246282 10.010481 0.000000 46 H 8.494843 8.088667 4.796006 7.561197 4.296996 47 H 13.190809 11.066211 4.697560 11.211955 2.451821 48 H 10.536339 10.233315 6.345079 9.105602 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870698992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000419 -0.000002883 -0.000001917 2 9 0.000000303 -0.000002240 -0.000000690 3 9 -0.000000152 0.000001157 -0.000000203 4 8 -0.000000196 0.000001313 0.000000539 5 7 -0.000000083 -0.000001019 0.000002846 6 7 0.000000142 -0.000000105 -0.000001246 7 7 -0.000000229 0.000000307 0.000003464 8 7 -0.000000077 -0.000001145 0.000004873 9 7 -0.000000294 0.000002465 -0.000000020 10 6 0.000000007 -0.000000032 0.000000100 11 6 0.000000086 -0.000000326 -0.000001601 12 6 0.000000091 -0.000001336 0.000001174 13 6 -0.000000029 0.000000355 -0.000000023 14 6 0.000000030 0.000000999 -0.000002639 15 6 0.000000307 -0.000001025 -0.000001515 16 6 0.000000105 -0.000000806 -0.000000373 17 6 -0.000000193 0.000001769 0.000000348 18 6 0.000000163 -0.000001103 -0.000001411 19 6 0.000000074 -0.000000558 -0.000000486 20 6 -0.000000311 0.000002062 0.000000256 21 6 0.000000022 -0.000001840 0.000003474 22 6 0.000000413 -0.000002541 -0.000001741 23 6 -0.000000028 0.000000911 -0.000000097 24 6 0.000000110 -0.000000322 -0.000001052 25 6 -0.000000377 0.000000241 0.000004690 26 6 0.000000130 -0.000001138 -0.000001199 27 6 -0.000000112 0.000001237 -0.000000702 28 6 0.000000086 -0.000000409 -0.000000969 29 6 -0.000000165 0.000001946 -0.000000387 30 6 -0.000000073 0.000001135 -0.000000551 31 6 -0.000000245 0.000001865 -0.000000240 32 1 0.000000265 -0.000001303 -0.000001979 33 1 0.000000102 -0.000001392 0.000001341 34 1 0.000000229 -0.000002396 0.000000841 35 1 -0.000000094 0.000001929 -0.000002251 36 1 -0.000000014 0.000001433 -0.000002686 37 1 0.000000145 0.000000676 -0.000003803 38 1 -0.000000279 0.000001396 0.000001700 39 1 -0.000000345 0.000002668 0.000000595 40 1 0.000000234 -0.000001477 -0.000000758 41 1 -0.000000401 0.000003204 0.000000506 42 1 0.000000174 -0.000002885 0.000003121 43 1 0.000000551 -0.000003466 -0.000001815 44 1 -0.000000450 0.000001027 0.000005633 45 1 0.000000331 -0.000002323 -0.000001438 46 1 -0.000000175 0.000001876 -0.000000602 47 1 0.000000183 -0.000001055 -0.000000972 48 1 -0.000000378 0.000003149 -0.000000132 ------------------------------------------------------------------- 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 0.000000103 RMS 0.000000028 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 55 DE= -3.64D-12 DEPred=-1.33D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00172 0.00270 0.00336 0.00468 Eigenvalues --- 0.00544 0.00996 0.01240 0.01483 0.01533 Eigenvalues --- 0.01805 0.01821 0.01942 0.01952 0.02071 Eigenvalues --- 0.02124 0.02145 0.02152 0.02172 0.02189 Eigenvalues --- 0.02202 0.02204 0.02221 0.02227 0.02240 Eigenvalues --- 0.02263 0.02270 0.02277 0.02289 0.02476 Eigenvalues --- 0.02520 0.02852 0.02945 0.03827 0.04721 Eigenvalues --- 0.04863 0.04952 0.05393 0.05467 0.05618 Eigenvalues --- 0.05699 0.05891 0.06123 0.06386 0.07049 Eigenvalues --- 0.07091 0.08114 0.08959 0.09297 0.12197 Eigenvalues --- 0.13392 0.14580 0.15053 0.15482 0.15979 Eigenvalues --- 0.15997 0.16006 0.16007 0.16012 0.16032 Eigenvalues --- 0.16053 0.16117 0.16173 0.16536 0.16758 Eigenvalues --- 0.17657 0.18600 0.20212 0.21735 0.21946 Eigenvalues --- 0.22475 0.22776 0.23281 0.23826 0.24037 Eigenvalues --- 0.24188 0.24286 0.24550 0.24773 0.24955 Eigenvalues --- 0.25025 0.25181 0.25896 0.26613 0.26790 Eigenvalues --- 0.27935 0.28344 0.29442 0.29723 0.30958 Eigenvalues --- 0.32128 0.33040 0.33929 0.34438 0.34467 Eigenvalues --- 0.34523 0.34559 0.34823 0.35187 0.35296 Eigenvalues --- 0.35407 0.35432 0.35467 0.35514 0.35543 Eigenvalues --- 0.35586 0.35674 0.35864 0.35994 0.36405 Eigenvalues --- 0.36681 0.40997 0.41974 0.42413 0.42669 Eigenvalues --- 0.42851 0.43802 0.44986 0.45443 0.46081 Eigenvalues --- 0.46560 0.47039 0.47562 0.47674 0.47730 Eigenvalues --- 0.48546 0.48873 0.49878 0.50307 0.52410 Eigenvalues --- 0.53213 0.54509 0.55944 0.57177 0.61594 Eigenvalues --- 0.63685 0.65421 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.06122177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70724 0.29276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 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2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 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0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 -0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 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1.13338 -0.00000 -0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 -0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 0.00000 -0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 0.00000 -0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 0.00000 -0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 0.00000 0.00000 0.00000 0.00000 -3.09565 D49 0.04991 -0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D51 -2.01072 -0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 -0.00000 -0.00000 -0.00000 -1.06922 D58 3.11139 0.00000 -0.00000 0.00000 -0.00000 3.11139 D59 1.02266 0.00000 -0.00000 0.00000 -0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91780 -0.00000 0.00000 0.00000 0.00001 1.91780 D64 -1.25110 -0.00000 0.00000 0.00001 0.00001 -1.25109 D65 -2.18521 -0.00000 0.00000 0.00000 0.00001 -2.18521 D66 0.92907 0.00000 0.00000 0.00001 0.00001 0.92908 D67 -0.12011 -0.00000 0.00000 0.00000 0.00001 -0.12010 D68 2.99418 0.00000 0.00000 0.00000 0.00001 2.99419 D69 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 -0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11929 -0.00000 -0.00001 -0.00000 -0.00001 -3.11931 D90 0.02254 -0.00000 -0.00001 -0.00000 -0.00001 0.02253 D91 0.02111 -0.00000 -0.00001 -0.00000 -0.00001 0.02110 D92 -3.12024 -0.00000 -0.00001 -0.00000 -0.00001 -3.12025 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000010 0.000004 NO Predicted change in Energy=-2.169548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701261 2.561144 2 9 0 -3.564273 -1.136537 1.728041 3 9 0 -6.998703 -1.092963 -1.444065 4 8 0 -0.864833 0.296918 -1.249657 5 7 0 -2.136017 2.031918 0.742829 6 7 0 1.551055 -1.019862 0.226888 7 7 0 -1.833996 2.740193 -0.365518 8 7 0 -3.515823 3.729772 0.759996 9 7 0 8.659837 0.910593 -1.678144 10 6 0 -1.554992 -0.206820 -0.135057 11 6 0 -0.884044 -1.560009 0.255006 12 6 0 -1.434358 0.798748 1.032754 13 6 0 -3.029967 -0.450546 -0.476197 14 6 0 -0.801525 -2.504285 -0.945450 15 6 0 0.479770 -1.381627 0.865124 16 6 0 -3.962329 -0.899188 0.459721 17 6 0 -3.507839 -0.231906 -1.769787 18 6 0 2.651012 -0.965485 1.052718 19 6 0 -5.296970 -1.122613 0.166497 20 6 0 -4.838919 -0.442226 -2.115258 21 6 0 -3.140261 2.632375 1.397619 22 6 0 2.402193 -1.304177 2.359770 23 6 0 -5.712398 -0.884571 -1.134735 24 6 0 3.947887 -0.566657 0.487976 25 6 0 -2.691320 3.746102 -0.312093 26 6 0 5.110710 -0.517447 1.271328 27 6 0 4.034003 -0.224304 -0.869224 28 6 0 6.322854 -0.138577 0.720271 29 6 0 5.241287 0.156082 -1.432107 30 6 0 6.395143 0.201142 -0.638436 31 6 0 7.643568 0.592257 -1.211616 32 1 0 -1.525270 -2.012117 1.017896 33 1 0 -0.377226 1.029854 1.187180 34 1 0 -1.850592 0.392122 1.954376 35 1 0 -0.146634 -2.086586 -1.711566 36 1 0 -1.792522 -2.664874 -1.377619 37 1 0 -0.401245 -3.472229 -0.633104 38 1 0 -1.066720 1.250762 -1.305434 39 1 0 -2.801723 0.105996 -2.519875 40 1 0 -5.983995 -1.469796 0.928931 41 1 0 -5.197451 -0.269377 -3.123672 42 1 0 -3.552925 2.246198 2.319346 43 1 0 3.084808 -1.343965 3.196545 44 1 0 -2.712733 4.514229 -1.073074 45 1 0 5.075792 -0.778128 2.323859 46 1 0 3.135937 -0.261013 -1.475315 47 1 0 7.215841 -0.104386 1.335077 48 1 0 5.296849 0.419088 -2.483115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596164 4.267136 6.292370 0.000000 5 N 5.057249 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332321 8.711819 3.122597 4.813944 7 N 5.913737 4.733485 6.521545 2.773188 1.349557 8 N 7.137442 4.961897 6.344061 4.780265 2.187891 9 N 9.346041 12.853860 15.787936 9.554033 11.120654 10 C 3.849527 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655175 2.960623 6.377707 2.405325 1.448133 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917947 4.080571 6.375380 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613355 3.610214 2.745118 3.649662 18 C 2.535363 6.254206 9.968309 4.388138 5.656509 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647120 21 C 5.939144 3.807054 6.069670 4.200000 1.340823 22 C 1.710497 6.002158 10.143501 5.124932 5.859981 23 C 7.489831 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635121 11.128235 5.189162 6.620531 25 C 7.055242 5.363241 6.576584 4.013969 2.087977 26 C 4.698415 8.709029 12.423464 6.536487 7.700235 27 C 4.972845 8.081569 11.081770 4.941154 6.764496 28 C 6.072906 9.988334 13.529934 7.465462 8.732930 29 C 6.289796 9.444326 12.303562 6.110469 7.916674 30 C 6.761410 10.323738 13.480314 7.286289 8.834043 31 C 8.185730 11.715205 14.740764 8.513611 10.076347 32 H 2.767324 2.329910 6.071620 3.302971 4.099133 33 H 3.258662 3.891407 7.434633 2.590971 2.072421 34 H 3.393658 2.307537 6.344913 3.353597 2.058699 35 H 4.382882 4.941027 6.928903 2.531850 5.190739 36 H 4.786456 3.888450 5.438717 3.106315 5.164702 37 H 3.829676 4.586415 7.060100 3.847274 5.932811 38 H 5.193045 4.597710 6.379709 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324101 3.846762 40 H 6.933485 2.569960 2.608207 5.837237 5.206108 41 H 8.351491 5.192143 2.596899 4.754387 5.442257 42 H 5.844802 3.434045 6.098085 4.874763 2.130481 43 H 2.445334 6.812474 11.102948 6.169350 6.683885 44 H 7.989676 6.364159 7.067374 4.607779 3.129213 45 H 4.428914 8.667998 12.652661 7.015467 7.899760 46 H 4.904781 7.478024 10.168778 4.045784 6.162077 47 H 6.771400 10.836541 14.517375 8.493479 9.611025 48 H 7.113951 9.933443 12.431675 6.285115 8.261685 6 7 8 9 10 6 N 0.000000 7 N 5.093872 0.000000 8 N 6.965377 2.252685 0.000000 9 N 7.608587 10.732705 12.733381 0.000000 10 C 3.231032 2.969148 4.488065 10.390980 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587401 2.425713 3.605246 10.452476 1.545800 13 C 4.669498 3.409313 4.386261 11.830000 1.533406 14 C 3.018694 5.376511 7.009951 10.085415 2.550058 15 C 1.298410 4.884403 6.488621 8.867693 2.553584 16 C 5.519617 4.296035 4.660129 12.929225 2.574570 17 C 5.495452 3.688780 4.700506 12.221540 2.546877 18 C 1.376538 5.988216 7.756350 6.861724 4.435859 19 C 6.849062 5.215026 5.202919 14.224243 3.864196 20 C 6.830159 4.713698 5.236720 13.573415 3.841978 21 C 6.059529 2.196954 1.323589 12.315323 3.594886 22 C 2.313969 6.459831 7.932391 7.769689 4.804962 23 C 7.391216 5.364011 5.450423 14.494104 4.329288 24 C 2.453236 6.715198 8.616278 5.392293 5.549714 25 C 6.403332 1.322766 1.352570 11.779430 4.116815 26 C 3.743584 7.843495 9.628987 4.830630 6.819529 27 C 2.828323 6.593586 8.676920 4.831220 5.637035 28 C 4.877516 8.717824 10.571909 3.509222 7.924437 29 C 4.213422 7.607554 9.708942 3.509459 6.928452 30 C 5.069993 8.616263 10.612920 2.590976 7.976494 31 C 6.464283 9.754678 11.758540 1.162664 9.295752 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973510 2.730991 4.162071 9.481182 2.159816 34 H 4.068060 3.300852 3.916560 11.132526 2.193591 35 H 2.788844 5.287422 7.161708 9.302587 2.828847 36 H 4.057094 5.499165 6.959214 11.051067 2.764492 37 H 3.250410 6.381110 7.969324 10.119508 3.498868 38 H 3.788996 1.921083 4.050876 9.739638 1.932029 39 H 5.268676 3.537901 4.939559 11.520558 2.709161 40 H 7.581047 6.051619 5.758118 15.063363 4.726864 41 H 7.571777 5.289400 5.822709 13.982357 4.712032 42 H 6.410627 3.226026 2.152659 12.919572 4.004138 43 H 3.358020 7.318693 8.674554 7.741226 5.824123 44 H 7.106051 2.102384 2.149528 11.945194 4.950610 45 H 4.108467 8.207101 9.827649 5.631446 7.095066 46 H 2.446467 5.910932 8.072725 5.650423 4.878938 47 H 5.844312 9.637593 11.410525 3.492106 8.893778 48 H 4.842073 7.792348 9.956986 3.492742 7.269997 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813335 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450074 5.905613 4.275581 2.218706 19 C 4.435433 4.400204 2.450312 4.832646 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431426 22 C 3.910861 4.571912 6.187064 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174551 6.526059 24 C 4.938479 5.579397 7.045109 5.325976 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169028 6.680359 8.326400 6.619376 4.728362 27 C 5.218734 5.879381 7.078512 5.346630 4.120671 28 C 7.360456 7.819882 9.434200 7.689472 5.975599 29 C 6.581109 7.145124 8.348378 6.620420 5.505803 30 C 7.542310 8.028143 9.449006 7.694518 6.305353 31 C 8.916468 9.353533 10.749542 8.998834 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579418 34 H 2.762769 1.089946 2.829965 4.230686 3.124619 35 H 2.165285 4.185053 3.537849 1.091004 2.743844 36 H 2.170605 4.234956 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781573 3.745988 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607269 6.464681 41 H 5.629092 5.707682 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919307 6.387189 5.615915 43 H 4.944806 5.449410 7.188721 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821697 8.582014 6.943404 4.859582 46 H 4.565265 5.319877 6.249203 4.562524 3.713307 47 H 8.300212 8.702470 10.410434 8.674011 6.872180 48 H 7.043974 7.603593 8.609289 6.935466 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286220 6.826595 4.501887 4.967788 22 C 6.654422 7.289134 1.372956 8.007529 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917253 7.797269 1.469653 9.267136 9.165166 25 C 4.877487 4.314640 7.252742 5.542819 5.040404 26 C 9.117262 9.143812 2.509709 10.483638 10.510458 27 C 8.134058 7.595423 2.481104 9.431158 8.962635 28 C 10.316560 10.141579 3.778455 11.674558 11.520313 29 C 9.455113 8.764233 3.760558 10.735244 10.121029 30 C 10.473485 9.976800 4.270777 11.794310 11.348967 31 C 11.820095 11.195744 5.699069 13.126215 12.557835 32 H 2.736681 3.856281 4.305576 3.967596 4.823016 33 H 4.135622 4.487363 3.629005 5.466149 5.742806 34 H 2.891523 4.123744 4.787538 4.167547 5.117436 35 H 4.547959 3.839391 4.089616 5.566177 4.988429 36 H 3.346869 3.002572 5.342233 4.128441 3.842500 37 H 4.527264 4.630622 4.294419 5.488914 5.574104 38 H 4.015297 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676856 4.781635 7.099865 4.361804 5.342950 43 H 7.572989 8.328512 2.219779 8.915402 9.581953 44 H 5.763336 4.862448 7.957136 6.323670 5.493019 45 H 9.229155 9.525494 2.744169 10.600334 10.868307 46 H 7.384918 6.650362 2.668779 8.634339 8.002542 47 H 11.240527 11.164845 4.653911 12.608442 12.543372 48 H 9.804617 8.857492 4.628133 11.028431 10.178947 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039605 8.845011 0.000000 24 C 7.829630 2.537068 9.800784 0.000000 25 C 2.089270 7.654282 5.589882 7.957328 0.000000 26 C 8.832658 3.023196 11.093403 1.402932 9.030877 27 C 8.047936 3.775624 9.772348 1.402361 7.829718 28 C 9.883700 4.406605 12.200199 2.424394 9.869744 29 C 9.186389 4.956929 11.007026 2.425275 8.778891 30 C 10.048898 5.215254 12.166250 2.801318 9.758947 31 C 11.281010 6.619915 13.437588 4.229629 10.842776 32 H 4.931906 4.210317 4.841201 5.685562 6.023755 33 H 3.201051 3.814162 6.125388 4.663082 3.870511 34 H 2.644231 4.596516 5.107455 6.057388 4.134354 35 H 6.395110 4.866668 5.723225 4.890119 6.515688 36 H 6.130188 5.780589 4.312065 6.390246 6.560777 37 H 6.992298 4.638643 5.929245 5.349216 7.579695 38 H 3.676265 5.656394 5.115771 5.627221 3.138912 39 H 4.673752 7.271882 3.372220 7.420031 4.258739 40 H 5.013412 8.508988 2.162167 9.982603 6.291855 41 H 5.752762 9.428337 2.144646 9.837153 5.505428 42 H 1.081205 6.933269 5.137676 8.217557 3.149054 43 H 7.602559 1.080620 9.816408 2.947110 8.460672 44 H 3.135041 8.473532 6.176474 8.521511 1.081467 45 H 8.943880 2.725097 11.329531 2.165031 9.367226 46 H 7.484391 4.041590 8.876815 2.146438 7.167076 47 H 10.711799 5.065640 13.185144 3.407462 10.755987 48 H 9.546914 5.899340 11.167864 3.408633 8.921502 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702513 5.025997 6.817207 6.260338 7.062904 34 H 7.053623 6.556002 8.283108 7.862490 8.645883 35 H 6.244959 4.653532 7.180728 5.842718 7.012856 36 H 7.699543 6.337447 8.754579 7.578603 8.706221 37 H 6.537526 5.502381 7.626164 6.755828 7.725579 38 H 6.922926 5.327614 7.787140 6.403540 7.564786 39 H 8.795936 7.039950 9.685880 8.116389 9.387822 40 H 11.140766 10.254018 12.380396 11.585549 12.589349 41 H 11.208735 9.502858 12.145388 10.583462 11.865328 42 H 9.153941 8.592545 10.284708 9.786734 10.578033 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592718 8.247042 10.320200 9.076827 10.086874 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383248 3.255802 0.000000 34 H 10.010127 2.600614 1.779354 0.000000 35 H 8.253084 3.058782 4.262405 4.742004 0.000000 36 H 9.983800 2.497201 4.715111 4.522255 1.776199 37 H 9.031819 2.474098 4.856208 4.871228 1.774236 38 H 8.735649 4.031688 2.595636 3.460937 3.485598 39 H 10.538126 4.316429 4.524816 4.583169 3.536987 40 H 13.947920 4.492466 6.144168 4.647934 6.436415 41 H 13.011155 5.802986 6.595909 6.117648 5.550409 42 H 11.855998 4.892688 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653841 5.377281 5.923112 44 H 11.074929 6.955244 4.764894 5.186570 7.110787 45 H 4.579412 6.841220 5.856299 7.034260 6.728333 46 H 4.595253 5.568601 4.593204 6.087269 3.763483 47 H 2.674679 8.952489 7.678739 9.101114 8.210797 48 H 2.674657 8.044200 6.785221 8.412965 6.041953 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982989 4.816796 0.000000 39 H 3.162429 4.703817 2.407403 0.000000 40 H 4.931210 6.133252 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394154 7.165922 4.506788 5.344420 4.653167 43 H 6.815873 5.598954 6.650985 8.332532 9.348855 44 H 7.244243 8.325867 3.662454 4.640438 7.107583 45 H 8.027110 6.782312 7.417454 9.289709 11.168846 46 H 5.484323 4.851070 4.469524 6.040001 9.508665 47 H 9.750150 8.557810 8.798269 10.735758 13.276482 48 H 7.809745 7.143750 6.524847 8.104705 11.935970 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473571 7.597252 0.000000 44 H 5.767292 4.166342 9.282218 0.000000 45 H 11.639328 9.143377 2.246279 10.010461 0.000000 46 H 8.494851 8.088661 4.796006 7.561195 4.296996 47 H 13.190810 11.066181 4.697558 11.211931 2.451821 48 H 10.536348 10.233302 6.345079 9.105592 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623245 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872880968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2412 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000372 -0.000002921 -0.000001815 2 9 0.000000310 -0.000002234 -0.000000689 3 9 -0.000000102 0.000001161 -0.000000192 4 8 -0.000000179 0.000001349 0.000000597 5 7 -0.000000152 -0.000000977 0.000002803 6 7 0.000000193 -0.000000228 -0.000001177 7 7 -0.000000117 0.000000301 0.000003375 8 7 -0.000000151 -0.000001270 0.000004910 9 7 -0.000000172 0.000002497 -0.000000090 10 6 -0.000000026 0.000000042 0.000000005 11 6 0.000000098 -0.000000402 -0.000001557 12 6 0.000000106 -0.000001313 0.000001197 13 6 -0.000000022 0.000000323 0.000000043 14 6 0.000000035 0.000001003 -0.000002652 15 6 0.000000325 -0.000000908 -0.000001613 16 6 0.000000063 -0.000000813 -0.000000416 17 6 -0.000000233 0.000001774 0.000000307 18 6 0.000000073 -0.000001006 -0.000001552 19 6 0.000000134 -0.000000564 -0.000000445 20 6 -0.000000282 0.000002067 0.000000266 21 6 -0.000000049 -0.000001756 0.000003550 22 6 0.000000437 -0.000002539 -0.000001715 23 6 -0.000000110 0.000000888 -0.000000136 24 6 0.000000075 -0.000000316 -0.000001075 25 6 -0.000000294 0.000000185 0.000004755 26 6 0.000000226 -0.000001135 -0.000001154 27 6 -0.000000066 0.000001263 -0.000000720 28 6 0.000000159 -0.000000377 -0.000001093 29 6 -0.000000054 0.000001967 -0.000000296 30 6 0.000000042 0.000001185 -0.000000657 31 6 -0.000000669 0.000001723 -0.000000017 32 1 0.000000257 -0.000001283 -0.000001970 33 1 0.000000116 -0.000001398 0.000001336 34 1 0.000000225 -0.000002379 0.000000818 35 1 -0.000000097 0.000001925 -0.000002248 36 1 -0.000000010 0.000001435 -0.000002688 37 1 0.000000138 0.000000680 -0.000003796 38 1 -0.000000269 0.000001407 0.000001679 39 1 -0.000000350 0.000002683 0.000000610 40 1 0.000000217 -0.000001483 -0.000000770 41 1 -0.000000408 0.000003202 0.000000505 42 1 0.000000180 -0.000002897 0.000003100 43 1 0.000000520 -0.000003463 -0.000001820 44 1 -0.000000437 0.000001014 0.000005629 45 1 0.000000372 -0.000002346 -0.000001464 46 1 -0.000000188 0.000001868 -0.000000594 47 1 0.000000160 -0.000001088 -0.000000977 48 1 -0.000000395 0.000003153 -0.000000097 ------------------------------------------------------------------- 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 0.000000399 RMS 0.000000044 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= 1.77D-11 DEPred=-2.17D-12 R=-8.17D+00 Trust test=-8.17D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00164 0.00258 0.00340 0.00471 Eigenvalues --- 0.00548 0.00993 0.01238 0.01482 0.01546 Eigenvalues --- 0.01805 0.01812 0.01938 0.01961 0.02071 Eigenvalues --- 0.02128 0.02148 0.02155 0.02172 0.02190 Eigenvalues --- 0.02200 0.02205 0.02220 0.02228 0.02241 Eigenvalues --- 0.02262 0.02270 0.02277 0.02289 0.02478 Eigenvalues --- 0.02520 0.02858 0.02996 0.03826 0.04710 Eigenvalues --- 0.04846 0.04951 0.05393 0.05467 0.05617 Eigenvalues --- 0.05698 0.05890 0.06139 0.06408 0.07049 Eigenvalues --- 0.07081 0.08112 0.08928 0.09293 0.12194 Eigenvalues --- 0.13300 0.14561 0.14931 0.15426 0.15977 Eigenvalues --- 0.15999 0.16005 0.16007 0.16010 0.16033 Eigenvalues --- 0.16051 0.16112 0.16171 0.16576 0.16768 Eigenvalues --- 0.17681 0.18525 0.20115 0.21737 0.21994 Eigenvalues --- 0.22476 0.22762 0.23272 0.23736 0.23998 Eigenvalues --- 0.24141 0.24277 0.24555 0.24763 0.24943 Eigenvalues --- 0.25026 0.25123 0.25885 0.26582 0.26710 Eigenvalues --- 0.27740 0.28368 0.29440 0.29673 0.30959 Eigenvalues --- 0.32071 0.32982 0.33900 0.34438 0.34471 Eigenvalues --- 0.34516 0.34546 0.34817 0.35184 0.35305 Eigenvalues --- 0.35407 0.35433 0.35463 0.35516 0.35544 Eigenvalues --- 0.35591 0.35667 0.35860 0.35986 0.36366 Eigenvalues --- 0.36544 0.40596 0.41813 0.42392 0.42725 Eigenvalues --- 0.42915 0.43831 0.45028 0.45443 0.46076 Eigenvalues --- 0.46642 0.47045 0.47583 0.47674 0.47740 Eigenvalues --- 0.48538 0.48875 0.49802 0.50340 0.52426 Eigenvalues --- 0.53190 0.54484 0.55938 0.57187 0.61654 Eigenvalues --- 0.63584 0.65290 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.38554540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71425 0.28575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.572719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750658 -1.701199 2.561157 2 9 0 -3.564281 -1.136561 1.728027 3 9 0 -6.998687 -1.092989 -1.444104 4 8 0 -0.864831 0.296949 -1.249635 5 7 0 -2.136050 2.031919 0.742854 6 7 0 1.551063 -1.019853 0.226889 7 7 0 -1.834021 2.740210 -0.365482 8 7 0 -3.515877 3.729755 0.760018 9 7 0 8.659861 0.910508 -1.678178 10 6 0 -1.554994 -0.206804 -0.135045 11 6 0 -0.884037 -1.559991 0.255012 12 6 0 -1.434380 0.798754 1.032775 13 6 0 -3.029965 -0.450542 -0.476199 14 6 0 -0.801511 -2.504261 -0.945448 15 6 0 0.479776 -1.381600 0.865130 16 6 0 -3.962330 -0.899203 0.459707 17 6 0 -3.507830 -0.231892 -1.769790 18 6 0 2.651019 -0.965462 1.052719 19 6 0 -5.296966 -1.122639 0.166471 20 6 0 -4.838905 -0.442222 -2.115274 21 6 0 -3.140311 2.632358 1.397636 22 6 0 2.402196 -1.304125 2.359778 23 6 0 -5.712387 -0.884587 -1.134762 24 6 0 3.947897 -0.566655 0.487971 25 6 0 -2.691359 3.746106 -0.312059 26 6 0 5.110719 -0.517434 1.271324 27 6 0 4.034018 -0.224334 -0.869237 28 6 0 6.322868 -0.138586 0.720260 29 6 0 5.241306 0.156030 -1.432127 30 6 0 6.395160 0.201100 -0.638455 31 6 0 7.643590 0.592191 -1.211643 32 1 0 -1.525260 -2.012106 1.017901 33 1 0 -0.377252 1.029870 1.187212 34 1 0 -1.850618 0.392117 1.954390 35 1 0 -0.146622 -2.086554 -1.711562 36 1 0 -1.792506 -2.664854 -1.377619 37 1 0 -0.401225 -3.472203 -0.633106 38 1 0 -1.066724 1.250792 -1.305405 39 1 0 -2.801711 0.106026 -2.519869 40 1 0 -5.983993 -1.469837 0.928895 41 1 0 -5.197431 -0.269365 -3.123688 42 1 0 -3.552983 2.246166 2.319353 43 1 0 3.084809 -1.343897 3.196556 44 1 0 -2.712771 4.514241 -1.073033 45 1 0 5.075800 -0.778091 2.323861 46 1 0 3.135953 -0.261052 -1.475329 47 1 0 7.215854 -0.104388 1.335066 48 1 0 5.296871 0.419011 -2.483142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744391 4.675410 0.000000 4 O 4.596144 4.267136 6.292372 0.000000 5 N 5.057221 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332333 8.711819 3.122601 4.813973 7 N 5.913704 4.733490 6.521550 2.773189 1.349557 8 N 7.137415 4.961897 6.344051 4.780263 2.187891 9 N 9.346041 12.853885 15.787936 9.554049 11.120731 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830278 3.087519 6.363493 2.390095 3.835016 12 C 3.655149 2.960625 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917960 4.080560 6.375370 2.818389 5.020786 15 C 1.747005 4.142346 7.832195 3.016244 4.302280 16 C 5.222216 1.350340 3.589083 3.734586 3.465105 17 C 6.249054 3.613356 3.610214 2.745119 3.649658 18 C 2.535363 6.254220 9.968311 4.388133 5.656530 19 C 6.530161 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133880 4.647117 21 C 5.939119 3.807054 6.069659 4.199998 1.340823 22 C 1.710497 6.002169 10.143505 5.124916 5.859975 23 C 7.489834 3.587954 1.339288 4.990794 4.982132 24 C 3.975881 7.635139 11.128237 5.189165 6.620571 25 C 7.055210 5.363244 6.576583 4.013968 2.087977 26 C 4.698416 8.709048 12.423467 6.536486 7.700269 27 C 4.972846 8.081589 11.081770 4.941170 6.764559 28 C 6.072906 9.988356 13.529936 7.465466 8.732977 29 C 6.289797 9.444349 12.303562 6.110489 7.916747 30 C 6.761411 10.323761 13.480315 7.286302 8.834108 31 C 8.185730 11.715229 14.740765 8.513626 10.076419 32 H 2.767328 2.329907 6.071627 3.302971 4.099129 33 H 3.258627 3.891409 7.434633 2.590971 2.072420 34 H 3.393637 2.307539 6.344913 3.353597 2.058699 35 H 4.382891 4.941017 6.928889 2.531855 5.190742 36 H 4.786467 3.888432 5.438704 3.106323 5.164699 37 H 3.829700 4.586403 7.060091 3.847278 5.932811 38 H 5.193017 4.597712 6.379713 0.976569 2.439054 39 H 6.457725 4.491120 4.495500 2.324102 3.846756 40 H 6.933493 2.569960 2.608206 5.837238 5.206110 41 H 8.351490 5.192143 2.596899 4.754389 5.442253 42 H 5.844783 3.434041 6.098068 4.874760 2.130481 43 H 2.445334 6.812485 11.102953 6.169331 6.683873 44 H 7.989642 6.364163 7.067376 4.607779 3.129213 45 H 4.428916 8.668016 12.652666 7.015460 7.899779 46 H 4.904781 7.478043 10.168777 4.045809 6.162147 47 H 6.771401 10.836563 14.517379 8.493481 9.611068 48 H 7.113951 9.933467 12.431673 6.285142 8.261769 6 7 8 9 10 6 N 0.000000 7 N 5.093896 0.000000 8 N 6.965407 2.252685 0.000000 9 N 7.608586 10.732779 12.733482 0.000000 10 C 3.231043 2.969149 4.488062 10.391002 0.000000 11 C 2.494444 4.447382 5.929842 10.046222 1.559949 12 C 3.587431 2.425713 3.605245 10.452534 1.545800 13 C 4.669504 3.409316 4.386254 11.830015 1.533406 14 C 3.018682 5.376514 7.009947 10.085390 2.550058 15 C 1.298410 4.884402 6.488625 8.867693 2.553583 16 C 5.519625 4.296040 4.660125 12.929242 2.574570 17 C 5.495453 3.688781 4.700494 12.221545 2.546878 18 C 1.376538 5.988228 7.756374 6.861723 4.435864 19 C 6.849067 5.215032 5.202913 14.224255 3.864196 20 C 6.830159 4.713700 5.236707 13.573416 3.841978 21 C 6.059562 2.196955 1.323589 12.315416 3.594883 22 C 2.313969 6.459816 7.932388 7.769689 4.804957 23 C 7.391218 5.364015 5.450413 14.494108 4.329288 24 C 2.453236 6.715230 8.616326 5.392292 5.549726 25 C 6.403357 1.322766 1.352570 11.779520 4.116815 26 C 3.743584 7.843520 9.629030 4.830630 6.819539 27 C 2.828323 6.593647 8.676994 4.831219 5.637057 28 C 4.877516 8.717863 10.571970 3.509222 7.924450 29 C 4.213423 7.607626 9.709031 3.509458 6.928475 30 C 5.069993 8.616323 10.613002 2.590975 7.976514 31 C 6.464282 9.754746 11.758633 1.162664 9.295774 32 H 3.327766 4.959192 6.082601 10.933764 2.142261 33 H 2.973548 2.730988 4.162072 9.481251 2.159816 34 H 4.068090 3.300851 3.916560 11.132585 2.193591 35 H 2.788831 5.287428 7.161707 9.302561 2.828847 36 H 4.057084 5.499169 6.959205 11.051042 2.764491 37 H 3.250391 6.381113 7.969320 10.119467 3.498868 38 H 3.789006 1.921085 4.050874 9.739672 1.932029 39 H 5.268674 3.537899 4.939545 11.520559 2.709161 40 H 7.581053 6.051626 5.758114 15.063377 4.726865 41 H 7.571775 5.289401 5.822693 13.982352 4.712032 42 H 6.410661 3.226026 2.152659 12.919667 4.004134 43 H 3.358020 7.318670 8.674545 7.741226 5.824115 44 H 7.106074 2.102384 2.149528 11.945286 4.950610 45 H 4.108468 8.207108 9.827675 5.631446 7.095070 46 H 2.446467 5.911004 8.072804 5.650422 4.878964 47 H 5.844312 9.637626 11.410582 3.492107 8.893790 48 H 4.842073 7.792437 9.957090 3.492741 7.270025 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066589 0.000000 15 C 1.504677 2.906208 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813325 4.486577 17 C 3.570428 3.635353 1.396259 3.628686 4.915855 18 C 3.672386 4.450094 5.905617 4.275574 2.218706 19 C 4.435432 4.400205 2.450312 4.832635 5.824597 20 C 4.744327 4.800106 2.441085 4.681992 6.168760 21 C 4.896136 2.530894 3.609391 6.111045 5.431432 22 C 3.910861 4.571909 6.187063 4.756951 2.436324 23 C 5.069577 5.082637 2.795977 5.174542 6.526061 24 C 4.938479 5.579432 7.045117 5.325963 3.582492 25 C 5.634062 3.474976 4.213484 6.560472 6.142902 26 C 6.169029 6.680388 8.326407 6.619367 4.728363 27 C 5.218733 5.879434 7.078525 5.346608 4.120672 28 C 7.360456 7.819921 9.434210 7.689458 5.975600 29 C 6.581108 7.145182 8.348393 6.620396 5.505803 30 C 7.542309 8.028194 9.449019 7.694498 6.305353 31 C 8.916466 9.353588 10.749556 8.998811 7.715508 32 H 1.094338 2.812369 2.633431 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149496 2.579423 34 H 2.762769 1.089946 2.829964 4.230685 3.124628 35 H 2.165285 4.185058 3.537842 1.091004 2.743844 36 H 2.170604 4.234954 2.692033 1.092993 3.440920 37 H 2.162965 4.699324 4.008158 1.093023 2.718730 38 H 3.220058 2.409687 2.726983 3.781577 3.745981 39 H 3.762054 3.869205 2.130365 3.645984 4.943623 40 H 5.145076 5.084907 3.426300 5.607256 6.464686 41 H 5.629094 5.707680 3.426359 5.391068 7.026978 42 H 5.086414 2.870324 3.919297 6.387180 5.615924 43 H 4.944807 5.449402 7.188719 5.797078 3.496164 44 H 6.481070 4.457976 5.010578 7.275202 6.979239 45 H 6.356977 6.821714 8.582019 6.943401 4.859584 46 H 4.565264 5.319936 6.249217 4.562497 3.713308 47 H 8.300212 8.702505 10.410443 8.674000 6.872180 48 H 7.043973 7.603658 8.609306 6.935437 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640213 6.814404 0.000000 19 C 1.384617 2.782722 7.998787 0.000000 20 C 2.758214 1.391171 8.149166 2.424695 0.000000 21 C 3.745310 4.286209 6.826622 4.501880 4.967775 22 C 6.654428 7.289130 1.372956 8.007535 8.555846 23 C 2.367540 2.385234 8.645124 1.386525 1.385663 24 C 7.917264 7.797270 1.469653 9.267145 9.165165 25 C 4.877488 4.314635 7.252758 5.542820 5.040400 26 C 9.117274 9.143812 2.509710 10.483648 10.510458 27 C 8.134072 7.595428 2.481104 9.431167 8.962636 28 C 10.316574 10.141581 3.778456 11.674569 11.520313 29 C 9.455129 8.764239 3.760558 10.735254 10.121030 30 C 10.473501 9.976804 4.270777 11.794321 11.348968 31 C 11.820111 11.195749 5.699069 13.126226 12.557835 32 H 2.736685 3.856289 4.305575 3.967600 4.823024 33 H 4.135622 4.487363 3.629030 5.466150 5.742805 34 H 2.891524 4.123743 4.787564 4.167548 5.117435 35 H 4.547948 3.839385 4.089608 5.566164 4.988419 36 H 3.346853 3.002572 5.342228 4.128423 3.842496 37 H 4.527254 4.630622 4.294410 5.488903 5.574101 38 H 4.015300 2.893614 4.928909 5.068978 4.213256 39 H 3.351924 1.084164 6.606341 3.866825 2.148122 40 H 2.152413 3.866108 8.650616 1.083441 3.410892 41 H 3.842251 2.165456 8.917685 3.400460 1.084122 42 H 3.676845 4.781621 7.099898 4.361791 5.342933 43 H 7.572995 8.328507 2.219779 8.915409 9.581951 44 H 5.763339 4.862445 7.957148 6.323673 5.493017 45 H 9.229167 9.525492 2.744170 10.600345 10.868307 46 H 7.384932 6.650369 2.668779 8.634347 8.002544 47 H 11.240541 11.164846 4.653911 12.608454 12.543372 48 H 9.804634 8.857500 4.628133 11.028441 10.178949 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039594 8.845014 0.000000 24 C 7.829679 2.537068 9.800787 0.000000 25 C 2.089270 7.654270 5.589881 7.957366 0.000000 26 C 8.832704 3.023196 11.093407 1.402932 9.030909 27 C 8.048006 3.775624 9.772351 1.402361 7.829786 28 C 9.883761 4.406605 12.200204 2.424394 9.869792 29 C 9.186472 4.956929 11.007030 2.425275 8.778974 30 C 10.048975 5.215254 12.166254 2.801318 9.759018 31 C 11.281096 6.619915 13.437593 4.229628 10.842859 32 H 4.931900 4.210318 4.841208 5.685561 6.023752 33 H 3.201053 3.814155 6.125388 4.663126 3.870509 34 H 2.644232 4.596521 5.107455 6.057426 4.134354 35 H 6.395109 4.866670 5.723212 4.890105 6.515691 36 H 6.130177 5.780592 4.312052 6.390235 6.560775 37 H 6.992293 4.638652 5.929237 5.349195 7.579695 38 H 3.676264 5.656375 5.115774 5.627232 3.138912 39 H 4.673740 7.271873 3.372220 7.420028 4.258731 40 H 5.013407 8.508998 2.162167 9.982615 6.291858 41 H 5.752748 9.428333 2.144646 9.837149 5.505421 42 H 1.081205 6.933279 5.137659 8.217611 3.149054 43 H 7.602555 1.080620 9.816412 2.947110 8.460652 44 H 3.135040 8.473515 6.176475 8.521546 1.081467 45 H 8.943910 2.725098 11.329536 2.165031 9.367240 46 H 7.484466 4.041590 8.876818 2.146438 7.167153 47 H 10.711855 5.065640 13.185150 3.407462 10.756031 48 H 9.547009 5.899340 11.167867 3.408633 8.921602 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716579 2.451650 2.451493 1.428311 32 H 6.806944 6.137018 8.074142 7.515974 8.388972 33 H 5.702548 5.026064 6.817253 6.260409 7.062966 34 H 7.053658 6.556053 8.283151 7.862546 8.645935 35 H 6.244949 4.653507 7.180713 5.842691 7.012834 36 H 7.699535 6.337427 8.754566 7.578580 8.706201 37 H 6.537511 5.502345 7.626141 6.755788 7.725545 38 H 6.922930 5.327646 7.787153 6.403578 7.564813 39 H 8.795931 7.039952 9.685877 8.116392 9.387822 40 H 11.140780 10.254029 12.380411 11.585561 12.589363 41 H 11.208731 9.502854 12.145383 10.583458 11.865323 42 H 9.153994 8.592617 10.284774 9.786817 10.578113 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592746 8.247108 10.320246 9.076910 10.086945 45 H 1.084895 3.404091 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788821 0.000000 33 H 8.383315 3.255797 0.000000 34 H 10.010184 2.600608 1.779354 0.000000 35 H 8.253060 3.058782 4.262415 4.742006 0.000000 36 H 9.983777 2.497201 4.715113 4.522249 1.776199 37 H 9.031780 2.474097 4.856212 4.871227 1.774236 38 H 8.735680 4.031688 2.595634 3.460936 3.485603 39 H 10.538127 4.316437 4.524814 4.583168 3.536986 40 H 13.947934 4.492470 6.144169 4.647936 6.436400 41 H 13.011150 5.802995 6.595908 6.117646 5.550401 42 H 11.856087 4.892681 3.584186 2.543372 6.828179 43 H 6.630470 5.142545 4.653827 5.377282 5.923116 44 H 11.075012 6.955242 4.764892 5.186570 7.110790 45 H 4.579411 6.841221 5.856318 7.034285 6.728329 46 H 4.595252 5.568598 4.593279 6.087322 3.763451 47 H 2.674678 8.952488 7.678780 9.101154 8.210784 48 H 2.674657 8.044196 6.785301 8.413027 6.041921 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982996 4.816799 0.000000 39 H 3.162437 4.703821 2.407404 0.000000 40 H 4.931190 6.133238 6.047599 4.950175 0.000000 41 H 4.514493 6.282099 4.762328 2.498998 4.299214 42 H 6.394138 7.165915 4.506786 5.344406 4.653156 43 H 6.815879 5.598967 6.650962 8.332521 9.348867 44 H 7.244244 8.325868 3.662454 4.640432 7.107588 45 H 8.027108 6.782308 7.417448 9.289702 11.168861 46 H 5.484298 4.851027 4.469568 6.040005 9.508673 47 H 9.750138 8.557790 8.798278 10.735754 13.276498 48 H 7.809717 7.143702 6.524896 8.104711 11.935981 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473567 7.597258 0.000000 44 H 5.767288 4.166341 9.282193 0.000000 45 H 11.639324 9.143415 2.246280 10.010470 0.000000 46 H 8.494848 8.088734 4.796006 7.561272 4.296996 47 H 13.190806 11.066245 4.697559 11.211970 2.451821 48 H 10.536344 10.233395 6.345079 9.105695 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760339 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864981977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2130 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2910 1149. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000627 -0.000002865 -0.000002052 2 9 0.000000307 -0.000002230 -0.000000691 3 9 -0.000000176 0.000001167 -0.000000212 4 8 -0.000000307 0.000001421 0.000000565 5 7 0.000000243 -0.000001110 0.000002580 6 7 -0.000000043 -0.000000053 -0.000001315 7 7 -0.000000536 0.000000308 0.000003702 8 7 -0.000000068 -0.000000882 0.000004667 9 7 -0.000000411 0.000002431 0.000000076 10 6 0.000000038 -0.000000038 0.000000099 11 6 0.000000134 -0.000000250 -0.000001616 12 6 0.000000062 -0.000001352 0.000001274 13 6 0.000000056 0.000000336 0.000000120 14 6 0.000000025 0.000001047 -0.000002541 15 6 0.000000059 -0.000001092 -0.000001562 16 6 0.000000273 -0.000000774 -0.000000389 17 6 -0.000000227 0.000001760 0.000000287 18 6 0.000000449 -0.000001172 -0.000001092 19 6 -0.000000108 -0.000000564 -0.000000610 20 6 -0.000000219 0.000002082 0.000000226 21 6 0.000000046 -0.000001906 0.000003490 22 6 0.000000333 -0.000002552 -0.000001715 23 6 -0.000000033 0.000000875 -0.000000001 24 6 0.000000088 -0.000000337 -0.000001100 25 6 -0.000000305 0.000000177 0.000004659 26 6 0.000000164 -0.000001144 -0.000001218 27 6 -0.000000203 0.000001167 -0.000000496 28 6 0.000000062 -0.000000437 -0.000000871 29 6 -0.000000285 0.000001986 -0.000000581 30 6 -0.000000218 0.000001055 -0.000000270 31 6 0.000000278 0.000002036 -0.000000573 32 1 0.000000222 -0.000001314 -0.000001970 33 1 0.000000068 -0.000001409 0.000001324 34 1 0.000000226 -0.000002384 0.000000838 35 1 -0.000000089 0.000001925 -0.000002273 36 1 -0.000000039 0.000001403 -0.000002717 37 1 0.000000173 0.000000653 -0.000003818 38 1 -0.000000250 0.000001323 0.000001661 39 1 -0.000000376 0.000002661 0.000000574 40 1 0.000000253 -0.000001464 -0.000000741 41 1 -0.000000380 0.000003202 0.000000531 42 1 0.000000129 -0.000002970 0.000003262 43 1 0.000000515 -0.000003448 -0.000001875 44 1 -0.000000474 0.000001040 0.000005647 45 1 0.000000285 -0.000002330 -0.000001466 46 1 -0.000000214 0.000001898 -0.000000664 47 1 0.000000188 -0.000001048 -0.000001009 48 1 -0.000000342 0.000003175 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 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 0.000000443 RMS 0.000000061 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 DE= -4.87D-11 DEPred=-8.57D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00187 0.00274 0.00332 0.00473 Eigenvalues --- 0.00544 0.00994 0.01242 0.01482 0.01540 Eigenvalues --- 0.01804 0.01806 0.01941 0.01958 0.02070 Eigenvalues --- 0.02122 0.02144 0.02152 0.02172 0.02190 Eigenvalues --- 0.02201 0.02204 0.02220 0.02229 0.02241 Eigenvalues --- 0.02264 0.02270 0.02277 0.02290 0.02476 Eigenvalues --- 0.02519 0.02852 0.02954 0.03825 0.04685 Eigenvalues --- 0.04838 0.04946 0.05402 0.05462 0.05617 Eigenvalues --- 0.05697 0.05885 0.06124 0.06374 0.07052 Eigenvalues --- 0.07089 0.08114 0.08934 0.09294 0.12164 Eigenvalues --- 0.13331 0.14396 0.14908 0.15410 0.15975 Eigenvalues --- 0.15999 0.16005 0.16007 0.16011 0.16030 Eigenvalues --- 0.16051 0.16105 0.16172 0.16531 0.16759 Eigenvalues --- 0.17645 0.18555 0.20121 0.21714 0.21908 Eigenvalues --- 0.22467 0.22771 0.23278 0.23739 0.24036 Eigenvalues --- 0.24185 0.24283 0.24550 0.24801 0.24932 Eigenvalues --- 0.25019 0.25116 0.25892 0.26620 0.26731 Eigenvalues --- 0.27729 0.28374 0.29446 0.29769 0.30953 Eigenvalues --- 0.32102 0.33063 0.33879 0.34439 0.34465 Eigenvalues --- 0.34523 0.34550 0.34814 0.35182 0.35294 Eigenvalues --- 0.35405 0.35434 0.35463 0.35512 0.35544 Eigenvalues --- 0.35589 0.35668 0.35874 0.35989 0.36350 Eigenvalues --- 0.36574 0.41013 0.41990 0.42441 0.42629 Eigenvalues --- 0.42842 0.43606 0.45009 0.45449 0.46000 Eigenvalues --- 0.46492 0.47011 0.47574 0.47643 0.47723 Eigenvalues --- 0.48582 0.48864 0.50001 0.50080 0.52443 Eigenvalues --- 0.53216 0.54479 0.55947 0.57182 0.61557 Eigenvalues --- 0.63645 0.65336 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.93580738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30199982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 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-0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.438739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701285 2.561140 2 9 0 -3.564270 -1.136526 1.728047 3 9 0 -6.998710 -1.092953 -1.444048 4 8 0 -0.864834 0.296903 -1.249666 5 7 0 -2.136003 2.031917 0.742816 6 7 0 1.551051 -1.019866 0.226890 7 7 0 -1.833982 2.740186 -0.365536 8 7 0 -3.515799 3.729779 0.759980 9 7 0 8.659825 0.910631 -1.678132 10 6 0 -1.554990 -0.206827 -0.135061 11 6 0 -0.884047 -1.560017 0.255005 12 6 0 -1.434348 0.798745 1.032744 13 6 0 -3.029968 -0.450549 -0.476195 14 6 0 -0.801530 -2.504296 -0.945448 15 6 0 0.479767 -1.381638 0.865124 16 6 0 -3.962329 -0.899182 0.459728 17 6 0 -3.507843 -0.231914 -1.769785 18 6 0 2.651009 -0.965494 1.052719 19 6 0 -5.296972 -1.122602 0.166509 20 6 0 -4.838925 -0.442230 -2.115251 21 6 0 -3.140241 2.632384 1.397607 22 6 0 2.402191 -1.304198 2.359768 23 6 0 -5.712403 -0.884566 -1.134723 24 6 0 3.947882 -0.566658 0.487980 25 6 0 -2.691300 3.746099 -0.312112 26 6 0 5.110708 -0.517463 1.271327 27 6 0 4.033993 -0.224280 -0.869215 28 6 0 6.322851 -0.138583 0.720273 29 6 0 5.241275 0.156116 -1.432096 30 6 0 6.395134 0.201161 -0.638428 31 6 0 7.643558 0.592286 -1.211606 32 1 0 -1.525275 -2.012121 1.017897 33 1 0 -0.377215 1.029847 1.187167 34 1 0 -1.850582 0.392126 1.954370 35 1 0 -0.146638 -2.086601 -1.711565 36 1 0 -1.792528 -2.664883 -1.377618 37 1 0 -0.401255 -3.472241 -0.633099 38 1 0 -1.066717 1.250748 -1.305447 39 1 0 -2.801728 0.105982 -2.519877 40 1 0 -5.983996 -1.469779 0.928946 41 1 0 -5.197459 -0.269383 -3.123665 42 1 0 -3.552904 2.246213 2.319337 43 1 0 3.084807 -1.343991 3.196543 44 1 0 -2.712713 4.514223 -1.073097 45 1 0 5.075795 -0.778165 2.323854 46 1 0 3.135924 -0.260977 -1.475303 47 1 0 7.215840 -0.104405 1.335076 48 1 0 5.296833 0.419142 -2.483099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596173 4.267137 6.292370 0.000000 5 N 5.057261 3.612432 6.180058 2.931916 0.000000 6 N 2.560017 5.332316 8.711819 3.122595 4.813931 7 N 5.913750 4.733485 6.521546 2.773187 1.349557 8 N 7.137455 4.961898 6.344065 4.780265 2.187891 9 N 9.346041 12.853848 15.787934 9.554023 11.120619 10 C 3.849533 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087523 6.363493 2.390096 3.835016 12 C 3.655186 2.960623 6.377707 2.405325 1.448134 13 C 5.008279 2.369542 4.135255 2.417592 2.906510 14 C 3.917942 4.080576 6.375384 2.818382 5.020785 15 C 1.747005 4.142337 7.832192 3.016254 4.302275 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249061 3.613356 3.610214 2.745117 3.649663 18 C 2.535363 6.254200 9.968308 4.388140 5.656500 19 C 6.530155 2.332563 2.343221 4.864606 4.502760 20 C 7.395760 4.108252 2.353429 4.133879 4.647122 21 C 5.939155 3.807056 6.069672 4.200001 1.340823 22 C 1.710497 6.002154 10.143500 5.124939 5.859984 23 C 7.489830 3.587954 1.339288 4.990792 4.982135 24 C 3.975881 7.635113 11.128234 5.189160 6.620513 25 C 7.055255 5.363241 6.576586 4.013968 2.087977 26 C 4.698416 8.709023 12.423464 6.536490 7.700226 27 C 4.972845 8.081558 11.081767 4.941142 6.764460 28 C 6.072906 9.988326 13.529933 7.465462 8.732914 29 C 6.289796 9.444314 12.303559 6.110456 7.916635 30 C 6.761411 10.323727 13.480312 7.286282 8.834014 31 C 8.185730 11.715193 14.740762 8.513602 10.076314 32 H 2.767323 2.329911 6.071617 3.302971 4.099134 33 H 3.258676 3.891407 7.434633 2.590972 2.072421 34 H 3.393667 2.307536 6.344913 3.353597 2.058699 35 H 4.382877 4.941031 6.928910 2.531847 5.190738 36 H 4.786451 3.888458 5.438723 3.106311 5.164702 37 H 3.829667 4.586420 7.060104 3.847272 5.932811 38 H 5.193056 4.597710 6.379709 0.976569 2.439053 39 H 6.457738 4.491120 4.495499 2.324101 3.846763 40 H 6.933482 2.569959 2.608207 5.837237 5.206109 41 H 8.351492 5.192143 2.596899 4.754387 5.442258 42 H 5.844812 3.434047 6.098089 4.874763 2.130481 43 H 2.445334 6.812470 11.102946 6.169357 6.683890 44 H 7.989689 6.364160 7.067376 4.607778 3.129214 45 H 4.428915 8.667995 12.652662 7.015475 7.899764 46 H 4.904780 7.478011 10.168774 4.045764 6.162031 47 H 6.771401 10.836534 14.517375 8.493482 9.611015 48 H 7.113950 9.933429 12.431670 6.285096 8.261635 6 7 8 9 10 6 N 0.000000 7 N 5.093860 0.000000 8 N 6.965363 2.252685 0.000000 9 N 7.608587 10.732668 12.733334 0.000000 10 C 3.231027 2.969148 4.488066 10.390968 0.000000 11 C 2.494445 4.447380 5.929845 10.046223 1.559949 12 C 3.587389 2.425714 3.605246 10.452449 1.545800 13 C 4.669496 3.409313 4.386263 11.829992 1.533406 14 C 3.018700 5.376509 7.009953 10.085425 2.550058 15 C 1.298410 4.884403 6.488620 8.867693 2.553584 16 C 5.519614 4.296035 4.660131 12.929216 2.574570 17 C 5.495452 3.688781 4.700509 12.221536 2.546877 18 C 1.376538 5.988210 7.756340 6.861724 4.435857 19 C 6.849060 5.215027 5.202922 14.224236 3.864197 20 C 6.830160 4.713698 5.236724 13.573413 3.841978 21 C 6.059516 2.196954 1.323589 12.315281 3.594887 22 C 2.313969 6.459837 7.932393 7.769690 4.804965 23 C 7.391215 5.364012 5.450426 14.494101 4.329288 24 C 2.453235 6.715181 8.616257 5.392293 5.549708 25 C 6.403319 1.322766 1.352570 11.779386 4.116816 26 C 3.743583 7.843489 9.628975 4.830630 6.819528 27 C 2.828322 6.593549 8.676878 4.831220 5.637022 28 C 4.877516 8.717810 10.571889 3.509222 7.924433 29 C 4.213422 7.607512 9.708894 3.509459 6.928438 30 C 5.069992 8.616233 10.612883 2.590976 7.976484 31 C 6.464282 9.754643 11.758497 1.162664 9.295742 32 H 3.327768 4.959194 6.082608 10.933768 2.142261 33 H 2.973494 2.730992 4.162071 9.481151 2.159815 34 H 4.068048 3.300852 3.916560 11.132501 2.193591 35 H 2.788849 5.287419 7.161708 9.302596 2.828847 36 H 4.057098 5.499164 6.959217 11.051076 2.764491 37 H 3.250418 6.381108 7.969325 10.119526 3.498868 38 H 3.788991 1.921082 4.050875 9.739619 1.932029 39 H 5.268676 3.537902 4.939562 11.520555 2.709161 40 H 7.581044 6.051619 5.758120 15.063356 4.726865 41 H 7.571779 5.289401 5.822713 13.982357 4.712032 42 H 6.410614 3.226026 2.152659 12.919531 4.004140 43 H 3.358020 7.318701 8.674559 7.741227 5.824126 44 H 7.106039 2.102384 2.149528 11.945147 4.950611 45 H 4.108467 8.207109 9.827652 5.631446 7.095069 46 H 2.446466 5.910882 8.072673 5.650423 4.878920 47 H 5.844312 9.637586 11.410511 3.492106 8.893776 48 H 4.842073 7.792294 9.956925 3.492742 7.269979 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066596 0.000000 15 C 1.504677 2.906201 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813339 4.486572 17 C 3.570426 3.635355 1.396259 3.628689 4.915857 18 C 3.672386 4.450066 5.905612 4.275583 2.218706 19 C 4.435434 4.400204 2.450312 4.832651 5.824592 20 C 4.744325 4.800108 2.441085 4.681999 6.168761 21 C 4.896139 2.530894 3.609400 6.111052 5.431424 22 C 3.910861 4.571914 6.187064 4.756945 2.436324 23 C 5.069576 5.082637 2.795977 5.174555 6.526059 24 C 4.938479 5.579382 7.045105 5.325981 3.582492 25 C 5.634062 3.474977 4.213487 6.560472 6.142902 26 C 6.169029 6.680351 8.326399 6.619378 4.728362 27 C 5.218733 5.879353 7.078503 5.346641 4.120671 28 C 7.360456 7.819870 9.434197 7.689475 5.975599 29 C 6.581109 7.145093 8.348369 6.620432 5.505802 30 C 7.542310 8.028120 9.449000 7.694526 6.305353 31 C 8.916467 9.353508 10.749534 8.998843 7.715508 32 H 1.094338 2.812375 2.633424 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149488 2.579416 34 H 2.762769 1.089947 2.829964 4.230687 3.124616 35 H 2.165285 4.185051 3.537853 1.091004 2.743844 36 H 2.170605 4.234957 2.692044 1.092993 3.440920 37 H 2.162965 4.699323 4.008164 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781571 3.745990 39 H 3.762051 3.869207 2.130365 3.645980 4.943628 40 H 5.145077 5.084906 3.426300 5.607274 6.464679 41 H 5.629092 5.707682 3.426358 5.391072 7.026980 42 H 5.086419 2.870324 3.919310 6.387192 5.615913 43 H 4.944806 5.449413 7.188722 5.797069 3.496164 44 H 6.481070 4.457977 5.010579 7.275199 6.979241 45 H 6.356976 6.821699 8.582017 6.943401 4.859583 46 H 4.565264 5.319841 6.249191 4.562541 3.713306 47 H 8.300212 8.702462 10.410432 8.674013 6.872180 48 H 7.043973 7.603555 8.609276 6.935481 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640201 6.814406 0.000000 19 C 1.384617 2.782722 7.998778 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745318 4.286223 6.826584 4.501890 4.967791 22 C 6.654421 7.289137 1.372956 8.007526 8.555849 23 C 2.367540 2.385234 8.645121 1.386524 1.385663 24 C 7.917248 7.797268 1.469653 9.267132 9.165166 25 C 4.877488 4.314643 7.252734 5.542820 5.040407 26 C 9.117259 9.143814 2.509709 10.483636 10.510460 27 C 8.134049 7.595418 2.481104 9.431151 8.962632 28 C 10.316555 10.141580 3.778455 11.674554 11.520314 29 C 9.455104 8.764227 3.760558 10.735237 10.121025 30 C 10.473478 9.976797 4.270777 11.794304 11.348966 31 C 11.820086 11.195740 5.699069 13.126208 12.557833 32 H 2.736680 3.856278 4.305576 3.967594 4.823013 33 H 4.135621 4.487364 3.628994 5.466149 5.742807 34 H 2.891523 4.123744 4.787529 4.167547 5.117436 35 H 4.547964 3.839395 4.089618 5.566183 4.988434 36 H 3.346876 3.002573 5.342235 4.128449 3.842503 37 H 4.527268 4.630622 4.294423 5.488918 5.574106 38 H 4.015297 2.893612 4.928911 5.068975 4.213254 39 H 3.351925 1.084164 6.606349 3.866825 2.148122 40 H 2.152413 3.866108 8.650603 1.083441 3.410892 41 H 3.842251 2.165455 8.917690 3.400460 1.084122 42 H 3.676859 4.781638 7.099853 4.361807 5.342954 43 H 7.572987 8.328515 2.219779 8.915399 9.581955 44 H 5.763337 4.862450 7.957129 6.323672 5.493022 45 H 9.229155 9.525498 2.744169 10.600334 10.868311 46 H 7.384907 6.650354 2.668779 8.634331 8.002537 47 H 11.240523 11.164846 4.653911 12.608439 12.543374 48 H 9.804605 8.857483 4.628133 11.028422 10.178941 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039608 8.845010 0.000000 24 C 7.829609 2.537069 9.800782 0.000000 25 C 2.089270 7.654287 5.589884 7.957309 0.000000 26 C 8.832647 3.023197 11.093402 1.402932 9.030868 27 C 8.047897 3.775624 9.772344 1.402361 7.829677 28 C 9.883681 4.406605 12.200198 2.424394 9.869726 29 C 9.186345 4.956929 11.007021 2.425275 8.778844 30 C 10.048864 5.215254 12.166247 2.801318 9.758912 31 C 11.280971 6.619916 13.437585 4.229629 10.842736 32 H 4.931909 4.210316 4.841198 5.685562 6.023756 33 H 3.201051 3.814166 6.125388 4.663063 3.870511 34 H 2.644232 4.596515 5.107455 6.057372 4.134354 35 H 6.395110 4.866666 5.723232 4.890124 6.515687 36 H 6.130191 5.780587 4.312071 6.390251 6.560777 37 H 6.992300 4.638639 5.929248 5.349226 7.579695 38 H 3.676265 5.656401 5.115771 5.627215 3.138912 39 H 4.673755 7.271886 3.372220 7.420032 4.258741 40 H 5.013414 8.508984 2.162167 9.982599 6.291856 41 H 5.752764 9.428339 2.144646 9.837155 5.505430 42 H 1.081205 6.933269 5.137679 8.217536 3.149054 43 H 7.602562 1.080620 9.816407 2.947110 8.460679 44 H 3.135041 8.473537 6.176476 8.521493 1.081467 45 H 8.943882 2.725098 11.329532 2.165031 9.367233 46 H 7.484344 4.041589 8.876810 2.146438 7.167023 47 H 10.711785 5.065640 13.185144 3.407462 10.755977 48 H 9.546860 5.899340 11.167858 3.408633 8.921440 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428311 32 H 6.806945 6.137021 8.074143 7.515977 8.388975 33 H 5.702504 5.025962 6.817191 6.260301 7.062876 34 H 7.053614 6.555976 8.283095 7.862461 8.645861 35 H 6.244960 4.653544 7.180730 5.842730 7.012863 36 H 7.699545 6.337457 8.754582 7.578614 8.706228 37 H 6.537529 5.502401 7.626171 6.755850 7.725594 38 H 6.922927 5.327593 7.787136 6.403516 7.564771 39 H 8.795940 7.039946 9.685882 8.116383 9.387820 40 H 11.140762 10.254011 12.380392 11.585541 12.589343 41 H 11.208738 9.502857 12.145390 10.583460 11.865329 42 H 9.153928 8.592509 10.284687 9.786692 10.577999 43 H 2.914426 4.322626 4.250864 5.322121 5.296486 44 H 9.592711 8.247000 10.320184 9.076778 10.086839 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383219 3.255804 0.000000 34 H 10.010103 2.600617 1.779354 0.000000 35 H 8.253093 3.058782 4.262401 4.742003 0.000000 36 H 9.983808 2.497201 4.715110 4.522258 1.776199 37 H 9.031835 2.474098 4.856206 4.871229 1.774236 38 H 8.735631 4.031688 2.595637 3.460937 3.485595 39 H 10.538124 4.316426 4.524816 4.583169 3.536989 40 H 13.947913 4.492465 6.144168 4.647934 6.436421 41 H 13.011155 5.802982 6.595909 6.117648 5.550415 42 H 11.855960 4.892692 3.584182 2.543372 6.828185 43 H 6.630471 5.142543 4.653847 5.377282 5.923109 44 H 11.074886 6.955245 4.764895 5.186570 7.110785 45 H 4.579412 6.841220 5.856303 7.034259 6.728330 46 H 4.595253 5.568601 4.593160 6.087236 3.763501 47 H 2.674679 8.952489 7.678729 9.101103 8.210798 48 H 2.674657 8.044200 6.785177 8.412931 6.041969 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982986 4.816794 0.000000 39 H 3.162426 4.703815 2.407404 0.000000 40 H 4.931219 6.133257 6.047595 4.950175 0.000000 41 H 4.514494 6.282101 4.762326 2.498997 4.299214 42 H 6.394159 7.165926 4.506788 5.344423 4.653170 43 H 6.815871 5.598949 6.650995 8.332537 9.348850 44 H 7.244242 8.325866 3.662453 4.640440 7.107584 45 H 8.027108 6.782307 7.417464 9.289716 11.168844 46 H 5.484336 4.851098 4.469491 6.039992 9.508657 47 H 9.750151 8.557813 8.798269 10.735762 13.276477 48 H 7.809759 7.143778 6.524814 8.104696 11.935961 41 42 43 44 45 41 H 0.000000 42 H 6.217641 0.000000 43 H 10.473573 7.597253 0.000000 44 H 5.767295 4.166342 9.282227 0.000000 45 H 11.639333 9.143376 2.246281 10.010470 0.000000 46 H 8.494848 8.088616 4.796006 7.561141 4.296996 47 H 13.190814 11.066165 4.697560 11.211921 2.451821 48 H 10.536344 10.233251 6.345079 9.105526 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760329 0.0623247 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3876703525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2458 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2872 1202. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000002925 -0.000001862 2 9 0.000000338 -0.000002236 -0.000000670 3 9 -0.000000057 0.000001174 -0.000000178 4 8 -0.000000179 0.000001365 0.000000607 5 7 -0.000000153 -0.000000901 0.000002659 6 7 0.000000132 -0.000000253 -0.000001394 7 7 -0.000000136 0.000000294 0.000003412 8 7 -0.000000247 -0.000001269 0.000004970 9 7 -0.000000269 0.000002457 -0.000000048 10 6 -0.000000047 0.000000129 0.000000026 11 6 0.000000187 -0.000000456 -0.000001557 12 6 0.000000096 -0.000001307 0.000001248 13 6 -0.000000007 0.000000284 0.000000088 14 6 0.000000038 0.000001028 -0.000002649 15 6 0.000000132 -0.000000920 -0.000001477 16 6 0.000000066 -0.000000790 -0.000000503 17 6 -0.000000272 0.000001771 0.000000277 18 6 0.000000243 -0.000000985 -0.000001307 19 6 0.000000131 -0.000000570 -0.000000439 20 6 -0.000000204 0.000002087 0.000000263 21 6 -0.000000066 -0.000001772 0.000003648 22 6 0.000000321 -0.000002543 -0.000001709 23 6 -0.000000216 0.000000859 -0.000000114 24 6 0.000000084 -0.000000294 -0.000001137 25 6 -0.000000142 0.000000072 0.000004717 26 6 0.000000242 -0.000001126 -0.000001129 27 6 -0.000000083 0.000001225 -0.000000665 28 6 0.000000154 -0.000000404 -0.000000902 29 6 -0.000000234 0.000001954 -0.000000448 30 6 -0.000000163 0.000001114 -0.000000508 31 6 -0.000000230 0.000001866 -0.000000221 32 1 0.000000266 -0.000001261 -0.000001982 33 1 0.000000093 -0.000001410 0.000001325 34 1 0.000000244 -0.000002350 0.000000763 35 1 -0.000000107 0.000001912 -0.000002245 36 1 -0.000000012 0.000001435 -0.000002693 37 1 0.000000136 0.000000672 -0.000003794 38 1 -0.000000264 0.000001404 0.000001687 39 1 -0.000000361 0.000002684 0.000000615 40 1 0.000000212 -0.000001481 -0.000000776 41 1 -0.000000419 0.000003201 0.000000494 42 1 0.000000190 -0.000002904 0.000003101 43 1 0.000000501 -0.000003460 -0.000001866 44 1 -0.000000443 0.000001032 0.000005611 45 1 0.000000359 -0.000002339 -0.000001494 46 1 -0.000000182 0.000001847 -0.000000626 47 1 0.000000190 -0.000001061 -0.000000995 48 1 -0.000000352 0.000003152 -0.000000123 ------------------------------------------------------------------- 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 0.000000175 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= 3.32D-11 DEPred=-1.44D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00172 0.00264 0.00344 0.00469 Eigenvalues --- 0.00550 0.00995 0.01241 0.01485 0.01547 Eigenvalues --- 0.01793 0.01809 0.01940 0.01967 0.02072 Eigenvalues --- 0.02127 0.02148 0.02153 0.02172 0.02192 Eigenvalues --- 0.02201 0.02205 0.02221 0.02230 0.02241 Eigenvalues --- 0.02265 0.02271 0.02277 0.02290 0.02478 Eigenvalues --- 0.02520 0.02869 0.03008 0.03825 0.04755 Eigenvalues --- 0.04900 0.04962 0.05410 0.05475 0.05617 Eigenvalues --- 0.05700 0.05898 0.06172 0.06437 0.07043 Eigenvalues --- 0.07106 0.08115 0.08959 0.09293 0.12228 Eigenvalues --- 0.13285 0.14633 0.15110 0.15460 0.15973 Eigenvalues --- 0.15999 0.16005 0.16007 0.16013 0.16031 Eigenvalues --- 0.16052 0.16115 0.16169 0.16572 0.16763 Eigenvalues --- 0.17682 0.18575 0.20262 0.21724 0.21970 Eigenvalues --- 0.22473 0.22774 0.23281 0.23813 0.24022 Eigenvalues --- 0.24102 0.24274 0.24579 0.24794 0.24943 Eigenvalues --- 0.25026 0.25127 0.25901 0.26614 0.26790 Eigenvalues --- 0.27743 0.28384 0.29449 0.29804 0.30988 Eigenvalues --- 0.32137 0.33084 0.33906 0.34438 0.34471 Eigenvalues --- 0.34523 0.34562 0.34825 0.35186 0.35308 Eigenvalues --- 0.35405 0.35434 0.35464 0.35521 0.35548 Eigenvalues --- 0.35595 0.35680 0.35871 0.35995 0.36377 Eigenvalues --- 0.36592 0.41113 0.42014 0.42418 0.42738 Eigenvalues --- 0.42869 0.43773 0.45025 0.45459 0.46081 Eigenvalues --- 0.46539 0.47049 0.47561 0.47650 0.47728 Eigenvalues --- 0.48573 0.48902 0.50021 0.50215 0.52443 Eigenvalues --- 0.53200 0.54457 0.55945 0.57198 0.61687 Eigenvalues --- 0.63704 0.65219 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.26296020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29867 0.70133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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1.02266 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02533 D63 1.91782 -0.00000 -0.00003 0.00001 -0.00001 1.91780 D64 -1.25108 -0.00000 -0.00003 0.00002 -0.00001 -1.25109 D65 -2.18520 -0.00000 -0.00003 0.00002 -0.00001 -2.18521 D66 0.92909 -0.00000 -0.00003 0.00002 -0.00001 0.92908 D67 -0.12009 -0.00000 -0.00003 0.00001 -0.00001 -0.12010 D68 2.99420 -0.00000 -0.00003 0.00002 -0.00001 2.99419 D69 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D70 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D71 3.13599 -0.00000 0.00000 -0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D74 0.00845 -0.00000 -0.00000 -0.00000 -0.00000 0.00845 D75 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11930 -0.00000 -0.00000 -0.00002 -0.00002 -3.11932 D90 0.02254 -0.00000 -0.00001 -0.00002 -0.00002 0.02251 D91 0.02111 -0.00000 -0.00001 -0.00002 -0.00003 0.02109 D92 -3.12024 -0.00000 -0.00001 -0.00002 -0.00003 -3.12026 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 0.00000 0.00000 3.13978 D112 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.268983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701262 2.561141 2 9 0 -3.564273 -1.136540 1.728039 3 9 0 -6.998703 -1.092962 -1.444066 4 8 0 -0.864834 0.296921 -1.249656 5 7 0 -2.136018 2.031917 0.742833 6 7 0 1.551055 -1.019862 0.226887 7 7 0 -1.833998 2.740194 -0.365514 8 7 0 -3.515824 3.729771 0.760003 9 7 0 8.659840 0.910586 -1.678144 10 6 0 -1.554992 -0.206819 -0.135057 11 6 0 -0.884044 -1.560008 0.255003 12 6 0 -1.434358 0.798746 1.032755 13 6 0 -3.029968 -0.450545 -0.476197 14 6 0 -0.801525 -2.504282 -0.945453 15 6 0 0.479770 -1.381627 0.865122 16 6 0 -3.962329 -0.899189 0.459720 17 6 0 -3.507840 -0.231903 -1.769786 18 6 0 2.651012 -0.965484 1.052717 19 6 0 -5.296970 -1.122614 0.166496 20 6 0 -4.838919 -0.442223 -2.115258 21 6 0 -3.140262 2.632374 1.397624 22 6 0 2.402193 -1.304178 2.359768 23 6 0 -5.712398 -0.884570 -1.134736 24 6 0 3.947887 -0.566657 0.487975 25 6 0 -2.691322 3.746103 -0.312086 26 6 0 5.110706 -0.517431 1.271331 27 6 0 4.034007 -0.224320 -0.869229 28 6 0 6.322852 -0.138563 0.720275 29 6 0 5.241292 0.156064 -1.432112 30 6 0 6.395144 0.201139 -0.638437 31 6 0 7.643571 0.592252 -1.211616 32 1 0 -1.525270 -2.012118 1.017893 33 1 0 -0.377226 1.029852 1.187182 34 1 0 -1.850593 0.392120 1.954377 35 1 0 -0.146635 -2.086582 -1.711570 36 1 0 -1.792522 -2.664872 -1.377623 37 1 0 -0.401244 -3.472226 -0.633109 38 1 0 -1.066721 1.250765 -1.305432 39 1 0 -2.801724 0.106001 -2.519875 40 1 0 -5.983994 -1.469799 0.928929 41 1 0 -5.197451 -0.269372 -3.123672 42 1 0 -3.552925 2.246194 2.319350 43 1 0 3.084808 -1.343967 3.196543 44 1 0 -2.712735 4.514231 -1.073066 45 1 0 5.075785 -0.778097 2.323866 46 1 0 3.135944 -0.261040 -1.475323 47 1 0 7.215835 -0.104359 1.335084 48 1 0 5.296857 0.419058 -2.483123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596164 4.267136 6.292370 0.000000 5 N 5.057248 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332321 8.711819 3.122598 4.813944 7 N 5.913736 4.733486 6.521545 2.773187 1.349557 8 N 7.137441 4.961897 6.344062 4.780265 2.187891 9 N 9.346041 12.853862 15.787938 9.554036 11.120660 10 C 3.849527 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655173 2.960623 6.377707 2.405325 1.448134 13 C 5.008276 2.369542 4.135255 2.417591 2.906509 14 C 3.917947 4.080571 6.375379 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613355 3.610214 2.745117 3.649662 18 C 2.535363 6.254206 9.968309 4.388139 5.656509 19 C 6.530156 2.332563 2.343221 4.864606 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939142 3.807055 6.069671 4.200000 1.340823 22 C 1.710497 6.002158 10.143501 5.124932 5.859980 23 C 7.489831 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635121 11.128235 5.189163 6.620532 25 C 7.055241 5.363241 6.576585 4.013969 2.087977 26 C 4.698415 8.709027 12.423462 6.536484 7.700227 27 C 4.972845 8.081572 11.081772 4.941160 6.764507 28 C 6.072905 9.988332 13.529933 7.465460 8.732924 29 C 6.289797 9.444330 12.303565 6.110475 7.916686 30 C 6.761410 10.323739 13.480315 7.286292 8.834047 31 C 8.185730 11.715207 14.740766 8.513614 10.076352 32 H 2.767324 2.329909 6.071620 3.302971 4.099132 33 H 3.258660 3.891407 7.434633 2.590971 2.072421 34 H 3.393657 2.307537 6.344914 3.353597 2.058699 35 H 4.382883 4.941026 6.928902 2.531849 5.190738 36 H 4.786456 3.888450 5.438717 3.106316 5.164702 37 H 3.829677 4.586416 7.060101 3.847274 5.932811 38 H 5.193045 4.597710 6.379709 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324101 3.846762 40 H 6.933485 2.569959 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844800 3.434046 6.098086 4.874762 2.130481 43 H 2.445334 6.812474 11.102948 6.169349 6.683884 44 H 7.989675 6.364159 7.067374 4.607779 3.129214 45 H 4.428913 8.667993 12.652657 7.015461 7.899744 46 H 4.904781 7.478030 10.168783 4.045796 6.162098 47 H 6.771400 10.836538 14.517373 8.493476 9.611015 48 H 7.113951 9.933449 12.431679 6.285125 8.261703 6 7 8 9 10 6 N 0.000000 7 N 5.093873 0.000000 8 N 6.965377 2.252685 0.000000 9 N 7.608588 10.732712 12.733388 0.000000 10 C 3.231032 2.969148 4.488065 10.390982 0.000000 11 C 2.494444 4.447381 5.929845 10.046224 1.559949 12 C 3.587402 2.425714 3.605246 10.452480 1.545800 13 C 4.669498 3.409313 4.386261 11.830003 1.533405 14 C 3.018694 5.376511 7.009952 10.085415 2.550058 15 C 1.298410 4.884403 6.488621 8.867694 2.553583 16 C 5.519617 4.296035 4.660130 12.929227 2.574570 17 C 5.495452 3.688779 4.700507 12.221543 2.546877 18 C 1.376538 5.988217 7.756350 6.861724 4.435859 19 C 6.849062 5.215026 5.202920 14.224245 3.864197 20 C 6.830159 4.713697 5.236721 13.573418 3.841977 21 C 6.059530 2.196954 1.323589 12.315329 3.594886 22 C 2.313969 6.459831 7.932390 7.769689 4.804962 23 C 7.391216 5.364011 5.450424 14.494107 4.329288 24 C 2.453236 6.715199 8.616279 5.392293 5.549714 25 C 6.403332 1.322766 1.352570 11.779437 4.116816 26 C 3.743584 7.843487 9.628977 4.830630 6.819526 27 C 2.828323 6.593599 8.676934 4.831220 5.637041 28 C 4.877516 8.717819 10.571902 3.509222 7.924435 29 C 4.213423 7.607568 9.708956 3.509460 6.928457 30 C 5.069993 8.616267 10.612924 2.590976 7.976496 31 C 6.464283 9.754683 11.758546 1.162664 9.295754 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973510 2.730992 4.162071 9.481186 2.159815 34 H 4.068061 3.300852 3.916560 11.132530 2.193591 35 H 2.788845 5.287421 7.161708 9.302588 2.828846 36 H 4.057094 5.499166 6.959215 11.051067 2.764493 37 H 3.250408 6.381109 7.969324 10.119505 3.498868 38 H 3.788997 1.921083 4.050876 9.739643 1.932029 39 H 5.268676 3.537900 4.939559 11.520561 2.709161 40 H 7.581047 6.051619 5.758119 15.063365 4.726864 41 H 7.571777 5.289399 5.822709 13.982360 4.712032 42 H 6.410627 3.226026 2.152659 12.919577 4.004139 43 H 3.358020 7.318693 8.674553 7.741225 5.824123 44 H 7.106052 2.102384 2.149528 11.945202 4.950611 45 H 4.108467 8.207085 9.827629 5.631446 7.095059 46 H 2.446467 5.910956 8.072748 5.650423 4.878948 47 H 5.844312 9.637582 11.410512 3.492106 8.893774 48 H 4.842074 7.792370 9.957009 3.492742 7.270005 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813335 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450074 5.905613 4.275581 2.218706 19 C 4.435433 4.400205 2.450312 4.832646 5.824594 20 C 4.744325 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609398 6.111051 5.431426 22 C 3.910861 4.571912 6.187063 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174551 6.526059 24 C 4.938479 5.579397 7.045109 5.325976 3.582492 25 C 5.634062 3.474977 4.213486 6.560472 6.142902 26 C 6.169029 6.680353 8.326398 6.619380 4.728362 27 C 5.218734 5.879390 7.078516 5.346626 4.120672 28 C 7.360457 7.819878 9.434199 7.689474 5.975600 29 C 6.581109 7.145133 8.348382 6.620417 5.505803 30 C 7.542310 8.028146 9.449008 7.694518 6.305354 31 C 8.916468 9.353536 10.749544 8.998834 7.715509 32 H 1.094338 2.812373 2.633425 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149491 2.579418 34 H 2.762769 1.089947 2.829964 4.230686 3.124619 35 H 2.165285 4.185053 3.537848 1.091004 2.743845 36 H 2.170605 4.234957 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008163 1.093023 2.718729 38 H 3.220058 2.409688 2.726980 3.781573 3.745988 39 H 3.762052 3.869207 2.130366 3.645981 4.943626 40 H 5.145076 5.084906 3.426300 5.607268 6.464681 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919308 6.387189 5.615915 43 H 4.944806 5.449409 7.188720 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821684 8.582009 6.943410 4.859582 46 H 4.565265 5.319893 6.249210 4.562516 3.713308 47 H 8.300213 8.702463 10.410430 8.674015 6.872180 48 H 7.043974 7.603606 8.609296 6.935460 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745316 4.286220 6.826595 4.501888 4.967789 22 C 6.654422 7.289134 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917253 7.797269 1.469653 9.267136 9.165166 25 C 4.877487 4.314640 7.252742 5.542819 5.040405 26 C 9.117260 9.143810 2.509709 10.483636 10.510456 27 C 8.134061 7.595427 2.481104 9.431161 8.962638 28 C 10.316559 10.141578 3.778455 11.674557 11.520312 29 C 9.455117 8.764237 3.760558 10.735247 10.121032 30 C 10.473487 9.976801 4.270777 11.794311 11.348969 31 C 11.820096 11.195746 5.699069 13.126216 12.557837 32 H 2.736681 3.856281 4.305576 3.967596 4.823015 33 H 4.135622 4.487363 3.629005 5.466150 5.742806 34 H 2.891524 4.123744 4.787539 4.167548 5.117436 35 H 4.547958 3.839390 4.089617 5.566176 4.988427 36 H 3.346869 3.002573 5.342233 4.128440 3.842501 37 H 4.527265 4.630622 4.294418 5.488914 5.574105 38 H 4.015297 2.893612 4.928911 5.068975 4.213253 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650606 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676857 4.781636 7.099865 4.361805 5.342951 43 H 7.572989 8.328512 2.219779 8.915401 9.581953 44 H 5.763336 4.862448 7.957137 6.323671 5.493019 45 H 9.229150 9.525489 2.744169 10.600330 10.868302 46 H 7.384924 6.650369 2.668780 8.634345 8.002548 47 H 11.240524 11.164842 4.653910 12.608439 12.543369 48 H 9.804623 8.857498 4.628133 11.028436 10.178953 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039606 8.845011 0.000000 24 C 7.829631 2.537068 9.800784 0.000000 25 C 2.089270 7.654281 5.589883 7.957329 0.000000 26 C 8.832650 3.023196 11.093401 1.402932 9.030867 27 C 8.047948 3.775624 9.772351 1.402361 7.829732 28 C 9.883694 4.406605 12.200198 2.424394 9.869737 29 C 9.186401 4.956929 11.007029 2.425275 8.778906 30 C 10.048901 5.215254 12.166251 2.801318 9.758951 31 C 11.281014 6.619915 13.437590 4.229629 10.842782 32 H 4.931906 4.210317 4.841200 5.685562 6.023755 33 H 3.201051 3.814161 6.125388 4.663082 3.870511 34 H 2.644231 4.596515 5.107455 6.057388 4.134354 35 H 6.395110 4.866669 5.723224 4.890120 6.515688 36 H 6.130189 5.780589 4.312065 6.390247 6.560778 37 H 6.992299 4.638643 5.929246 5.349215 7.579695 38 H 3.676265 5.656394 5.115771 5.627222 3.138912 39 H 4.673753 7.271882 3.372220 7.420032 4.258739 40 H 5.013413 8.508987 2.162167 9.982603 6.291855 41 H 5.752762 9.428336 2.144646 9.837153 5.505428 42 H 1.081205 6.933268 5.137677 8.217558 3.149055 43 H 7.602558 1.080620 9.816408 2.947110 8.460671 44 H 3.135041 8.473531 6.176475 8.521512 1.081467 45 H 8.943862 2.725096 11.329527 2.165031 9.367208 46 H 7.484412 4.041590 8.876821 2.146438 7.167101 47 H 10.711787 5.065639 13.185142 3.407462 10.755974 48 H 9.546934 5.899341 11.167869 3.408633 8.921526 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137020 8.074144 7.515976 8.388974 33 H 5.702506 5.026008 6.817202 6.260348 7.062907 34 H 7.053618 6.556010 8.283105 7.862497 8.645885 35 H 6.244963 4.653528 7.180731 5.842715 7.012856 36 H 7.699546 6.337444 8.754581 7.578601 8.706221 37 H 6.537530 5.502372 7.626167 6.755820 7.725576 38 H 6.922921 5.327624 7.787137 6.403550 7.564789 39 H 8.795934 7.039955 9.685879 8.116393 9.387824 40 H 11.140764 10.254021 12.380395 11.585552 12.589350 41 H 11.208733 9.502861 12.145386 10.583465 11.865329 42 H 9.153933 8.592556 10.284701 9.786745 10.578036 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592709 8.247057 10.320194 9.076844 10.086880 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383252 3.255802 0.000000 34 H 10.010131 2.600614 1.779354 0.000000 35 H 8.253085 3.058782 4.262405 4.742004 0.000000 36 H 9.983800 2.497200 4.715111 4.522256 1.776199 37 H 9.031816 2.474098 4.856207 4.871229 1.774236 38 H 8.735653 4.031688 2.595637 3.460937 3.485597 39 H 10.538129 4.316429 4.524816 4.583170 3.536986 40 H 13.947922 4.492466 6.144168 4.647934 6.436413 41 H 13.011157 5.802985 6.595909 6.117648 5.550408 42 H 11.856002 4.892688 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653840 5.377281 5.923113 44 H 11.074935 6.955244 4.764895 5.186570 7.110787 45 H 4.579412 6.841221 5.856285 7.034248 6.728339 46 H 4.595253 5.568601 4.593223 6.087283 3.763474 47 H 2.674679 8.952490 7.678730 9.101107 8.210802 48 H 2.674657 8.044199 6.785236 8.412977 6.041947 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816796 0.000000 39 H 3.162431 4.703817 2.407403 0.000000 40 H 4.931209 6.133252 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394154 7.165923 4.506788 5.344420 4.653168 43 H 6.815873 5.598954 6.650985 8.332532 9.348855 44 H 7.244245 8.325867 3.662454 4.640438 7.107583 45 H 8.027115 6.782321 7.417444 9.289704 11.168842 46 H 5.484316 4.851055 4.469543 6.040008 9.508670 47 H 9.750154 8.557815 8.798263 10.735756 13.276479 48 H 7.809740 7.143738 6.524862 8.104713 11.935974 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473571 7.597251 0.000000 44 H 5.767292 4.166342 9.282217 0.000000 45 H 11.639324 9.143359 2.246278 10.010442 0.000000 46 H 8.494857 8.088680 4.796007 7.561222 4.296996 47 H 13.190808 11.066169 4.697558 11.211917 2.451821 48 H 10.536353 10.233320 6.345079 9.105618 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871904724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000267 -0.000002974 -0.000001772 2 9 0.000000298 -0.000002219 -0.000000752 3 9 -0.000000105 0.000001166 -0.000000177 4 8 -0.000000128 0.000001310 0.000000558 5 7 -0.000000102 -0.000001047 0.000002759 6 7 0.000000241 -0.000000254 -0.000001077 7 7 -0.000000102 0.000000241 0.000003377 8 7 -0.000000106 -0.000001209 0.000004796 9 7 -0.000000285 0.000002484 -0.000000045 10 6 -0.000000009 0.000000074 0.000000073 11 6 0.000000127 -0.000000438 -0.000001503 12 6 0.000000072 -0.000001228 0.000001183 13 6 -0.000000098 0.000000305 -0.000000057 14 6 0.000000047 0.000000985 -0.000002698 15 6 0.000000430 -0.000000851 -0.000001637 16 6 0.000000052 -0.000000840 -0.000000313 17 6 -0.000000246 0.000001764 0.000000304 18 6 -0.000000034 -0.000000942 -0.000001708 19 6 0.000000201 -0.000000553 -0.000000370 20 6 -0.000000270 0.000002068 0.000000273 21 6 -0.000000020 -0.000001734 0.000003565 22 6 0.000000514 -0.000002536 -0.000001765 23 6 -0.000000147 0.000000912 -0.000000219 24 6 0.000000080 -0.000000324 -0.000001043 25 6 -0.000000395 0.000000182 0.000004898 26 6 0.000000134 -0.000001145 -0.000001202 27 6 -0.000000107 0.000001242 -0.000000673 28 6 0.000000105 -0.000000482 -0.000000708 29 6 -0.000000388 0.000001947 -0.000000445 30 6 -0.000000150 0.000001142 -0.000000587 31 6 -0.000000103 0.000001881 -0.000000259 32 1 0.000000275 -0.000001273 -0.000001979 33 1 0.000000099 -0.000001400 0.000001336 34 1 0.000000236 -0.000002369 0.000000783 35 1 -0.000000103 0.000001923 -0.000002237 36 1 -0.000000010 0.000001447 -0.000002681 37 1 0.000000124 0.000000684 -0.000003791 38 1 -0.000000272 0.000001434 0.000001690 39 1 -0.000000333 0.000002666 0.000000626 40 1 0.000000195 -0.000001480 -0.000000765 41 1 -0.000000423 0.000003195 0.000000490 42 1 0.000000168 -0.000002889 0.000003144 43 1 0.000000516 -0.000003481 -0.000001807 44 1 -0.000000425 0.000000989 0.000005624 45 1 0.000000431 -0.000002355 -0.000001487 46 1 -0.000000132 0.000001870 -0.000000580 47 1 0.000000229 -0.000001078 -0.000000987 48 1 -0.000000348 0.000003193 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 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 0.000000290 RMS 0.000000042 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= -1.68D-11 DEPred=-1.27D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00068 0.00188 0.00278 0.00329 0.00476 Eigenvalues --- 0.00546 0.00993 0.01238 0.01480 0.01550 Eigenvalues --- 0.01785 0.01805 0.01938 0.01959 0.02071 Eigenvalues --- 0.02120 0.02143 0.02150 0.02172 0.02191 Eigenvalues --- 0.02200 0.02205 0.02220 0.02231 0.02241 Eigenvalues --- 0.02264 0.02270 0.02277 0.02290 0.02476 Eigenvalues --- 0.02519 0.02846 0.02959 0.03824 0.04635 Eigenvalues --- 0.04824 0.04946 0.05409 0.05461 0.05617 Eigenvalues --- 0.05692 0.05879 0.06129 0.06395 0.07057 Eigenvalues --- 0.07079 0.08116 0.08889 0.09292 0.12158 Eigenvalues --- 0.13221 0.14139 0.14828 0.15389 0.15972 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16029 Eigenvalues --- 0.16049 0.16099 0.16168 0.16537 0.16777 Eigenvalues --- 0.17650 0.18499 0.20074 0.21707 0.21957 Eigenvalues --- 0.22470 0.22781 0.23269 0.23591 0.23997 Eigenvalues --- 0.24173 0.24296 0.24562 0.24809 0.24942 Eigenvalues --- 0.25027 0.25158 0.25880 0.26582 0.26753 Eigenvalues --- 0.27657 0.28429 0.29447 0.29696 0.30941 Eigenvalues --- 0.32047 0.32966 0.33891 0.34437 0.34461 Eigenvalues --- 0.34517 0.34540 0.34818 0.35179 0.35306 Eigenvalues --- 0.35405 0.35432 0.35455 0.35509 0.35549 Eigenvalues --- 0.35597 0.35638 0.35869 0.35983 0.36377 Eigenvalues --- 0.36474 0.41039 0.42115 0.42390 0.42548 Eigenvalues --- 0.42851 0.43356 0.45039 0.45456 0.45955 Eigenvalues --- 0.46443 0.46984 0.47596 0.47606 0.47731 Eigenvalues --- 0.48544 0.48905 0.49746 0.50125 0.52428 Eigenvalues --- 0.53217 0.54432 0.55947 0.57185 0.61558 Eigenvalues --- 0.63605 0.65271 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.22862480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44718 0.55282 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 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 0.00000 -0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92532 -0.00000 -0.00000 0.00000 0.00000 1.92532 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.565716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701235 2.561151 2 9 0 -3.564277 -1.136544 1.728036 3 9 0 -6.998696 -1.092975 -1.444082 4 8 0 -0.864832 0.296930 -1.249648 5 7 0 -2.136030 2.031919 0.742838 6 7 0 1.551058 -1.019859 0.226890 7 7 0 -1.834006 2.740200 -0.365506 8 7 0 -3.515846 3.729765 0.760001 9 7 0 8.659845 0.910561 -1.678160 10 6 0 -1.554992 -0.206813 -0.135052 11 6 0 -0.884041 -1.560001 0.255010 12 6 0 -1.434367 0.798751 1.032762 13 6 0 -3.029966 -0.450544 -0.476197 14 6 0 -0.801519 -2.504276 -0.945445 15 6 0 0.479772 -1.381615 0.865129 16 6 0 -3.962329 -0.899193 0.459716 17 6 0 -3.507834 -0.231903 -1.769788 18 6 0 2.651015 -0.965475 1.052720 19 6 0 -5.296968 -1.122623 0.166486 20 6 0 -4.838912 -0.442227 -2.115265 21 6 0 -3.140282 2.632369 1.397623 22 6 0 2.402194 -1.304155 2.359775 23 6 0 -5.712393 -0.884579 -1.134747 24 6 0 3.947891 -0.566657 0.487975 25 6 0 -2.691336 3.746103 -0.312082 26 6 0 5.110716 -0.517453 1.271324 27 6 0 4.034006 -0.224306 -0.869226 28 6 0 6.322862 -0.138591 0.720264 29 6 0 5.241291 0.156072 -1.432113 30 6 0 6.395149 0.201126 -0.638444 31 6 0 7.643576 0.592232 -1.211628 32 1 0 -1.525266 -2.012111 1.017901 33 1 0 -0.377236 1.029862 1.187192 34 1 0 -1.850603 0.392122 1.954382 35 1 0 -0.146629 -2.086575 -1.711561 36 1 0 -1.792516 -2.664868 -1.377616 37 1 0 -0.401237 -3.472219 -0.633100 38 1 0 -1.066721 1.250773 -1.305423 39 1 0 -2.801717 0.106005 -2.519873 40 1 0 -5.983994 -1.469811 0.928916 41 1 0 -5.197441 -0.269376 -3.123680 42 1 0 -3.552950 2.246186 2.319346 43 1 0 3.084808 -1.343936 3.196551 44 1 0 -2.712749 4.514233 -1.073062 45 1 0 5.075801 -0.778133 2.323855 46 1 0 3.135938 -0.261011 -1.475315 47 1 0 7.215851 -0.104405 1.335067 48 1 0 5.296852 0.419077 -2.483121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057239 3.612431 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711819 3.122598 4.813956 7 N 5.913725 4.733486 6.521547 2.773188 1.349557 8 N 7.137433 4.961895 6.344056 4.780264 2.187891 9 N 9.346041 12.853870 15.787934 9.554038 11.120683 10 C 3.849522 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835015 12 C 3.655165 2.960623 6.377707 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080567 6.375375 2.818387 5.020785 15 C 1.747005 4.142343 7.832193 3.016248 4.302278 16 C 5.222216 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254212 9.968309 4.388136 5.656518 19 C 6.530159 2.332563 2.343221 4.864607 4.502759 20 C 7.395759 4.108252 2.353429 4.133880 4.647119 21 C 5.939135 3.807052 6.069665 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124926 5.859979 23 C 7.489833 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635128 11.128235 5.189163 6.620547 25 C 7.055230 5.363240 6.576583 4.013968 2.087977 26 C 4.698416 8.709039 12.423466 6.536489 7.700255 27 C 4.972845 8.081575 11.081767 4.941155 6.764514 28 C 6.072906 9.988345 13.529935 7.465465 8.732954 29 C 6.289796 9.444333 12.303558 6.110472 7.916696 30 C 6.761411 10.323747 13.480312 7.286293 8.834068 31 C 8.185731 11.715215 14.740762 8.513615 10.076375 32 H 2.767326 2.329909 6.071623 3.302971 4.099130 33 H 3.258649 3.891408 7.434633 2.590971 2.072421 34 H 3.393651 2.307538 6.344914 3.353597 2.058699 35 H 4.382885 4.941023 6.928896 2.531852 5.190740 36 H 4.786460 3.888443 5.438711 3.106319 5.164701 37 H 3.829685 4.586411 7.060096 3.847276 5.932811 38 H 5.193035 4.597711 6.379711 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933490 2.569960 2.608207 5.837238 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442256 42 H 5.844795 3.434041 6.098078 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169342 6.683881 44 H 7.989663 6.364159 7.067374 4.607779 3.129213 45 H 4.428916 8.668010 12.652665 7.015468 7.899780 46 H 4.904780 7.478028 10.168773 4.045786 6.162092 47 H 6.771401 10.836553 14.517378 8.493482 9.611051 48 H 7.113951 9.933449 12.431669 6.285119 8.261707 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965389 2.252685 0.000000 9 N 7.608587 10.732733 12.733420 0.000000 10 C 3.231036 2.969148 4.488063 10.390987 0.000000 11 C 2.494444 4.447381 5.929843 10.046222 1.559949 12 C 3.587413 2.425713 3.605245 10.452498 1.545800 13 C 4.669500 3.409314 4.386257 11.830005 1.533406 14 C 3.018690 5.376512 7.009949 10.085405 2.550058 15 C 1.298410 4.884403 6.488623 8.867693 2.553583 16 C 5.519620 4.296037 4.660126 12.929231 2.574570 17 C 5.495452 3.688781 4.700501 12.221540 2.546878 18 C 1.376538 5.988222 7.756361 6.861724 4.435861 19 C 6.849064 5.215028 5.202915 14.224247 3.864197 20 C 6.830159 4.713699 5.236714 13.573413 3.841978 21 C 6.059543 2.196954 1.323589 12.315359 3.594884 22 C 2.313969 6.459826 7.932391 7.769690 4.804960 23 C 7.391216 5.364013 5.450418 14.494104 4.329288 24 C 2.453236 6.715211 8.616298 5.392293 5.549718 25 C 6.403342 1.322766 1.352570 11.779464 4.116815 26 C 3.743584 7.843512 9.629012 4.830630 6.819535 27 C 2.828322 6.593602 8.676942 4.831220 5.637040 28 C 4.877516 8.717845 10.571940 3.509223 7.924444 29 C 4.213422 7.607575 9.708970 3.509459 6.928457 30 C 5.069992 8.616286 10.612952 2.590976 7.976501 31 C 6.464282 9.754704 11.758576 1.162664 9.295760 32 H 3.327767 4.959192 6.082603 10.933766 2.142261 33 H 2.973525 2.730990 4.162072 9.481209 2.159816 34 H 4.068073 3.300852 3.916560 11.132549 2.193591 35 H 2.788839 5.287425 7.161707 9.302577 2.828847 36 H 4.057090 5.499168 6.959210 11.051057 2.764492 37 H 3.250402 6.381111 7.969322 10.119492 3.498868 38 H 3.789000 1.921084 4.050875 9.739649 1.932029 39 H 5.268675 3.537901 4.939553 11.520556 2.709161 40 H 7.581050 6.051622 5.758115 15.063368 4.726865 41 H 7.571776 5.289401 5.822702 13.982352 4.712032 42 H 6.410641 3.226026 2.152659 12.919609 4.004136 43 H 3.358020 7.318684 8.674552 7.741227 5.824120 44 H 7.106060 2.102384 2.149528 11.945229 4.950610 45 H 4.108467 8.207116 9.827674 5.631446 7.095072 46 H 2.446466 5.910946 8.072742 5.650423 4.878942 47 H 5.844312 9.637615 11.410559 3.492107 8.893786 48 H 4.842073 7.792371 9.957015 3.492742 7.270003 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635355 1.396259 3.628686 4.915855 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744326 4.800107 2.441085 4.681993 6.168760 21 C 4.896137 2.530894 3.609395 6.111048 5.431429 22 C 3.910861 4.571912 6.187064 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174547 6.526060 24 C 4.938478 5.579411 7.045112 5.325971 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169028 6.680375 8.326405 6.619370 4.728362 27 C 5.218733 5.879397 7.078514 5.346623 4.120671 28 C 7.360456 7.819902 9.434205 7.689464 5.975600 29 C 6.581108 7.145142 8.348380 6.620412 5.505802 30 C 7.542309 8.028163 9.449010 7.694510 6.305353 31 C 8.916467 9.353554 10.749546 8.998825 7.715508 32 H 1.094338 2.812371 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089946 2.829965 4.230685 3.124623 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699323 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745985 39 H 3.762052 3.869207 2.130365 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707682 3.426359 5.391068 7.026978 42 H 5.086415 2.870324 3.919302 6.387184 5.615918 43 H 4.944806 5.449407 7.188720 5.797074 3.496164 44 H 6.481070 4.457976 5.010577 7.275201 6.979240 45 H 6.356976 6.821713 8.582020 6.943399 4.859583 46 H 4.565263 5.319890 6.249203 4.562518 3.713307 47 H 8.300212 8.702490 10.410439 8.674004 6.872180 48 H 7.043973 7.603611 8.609291 6.935458 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814404 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745312 4.286216 6.826607 4.501884 4.967783 22 C 6.654425 7.289133 1.372956 8.007532 8.555847 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917257 7.797268 1.469653 9.267139 9.165165 25 C 4.877486 4.314638 7.252749 5.542819 5.040403 26 C 9.117269 9.143813 2.509710 10.483644 10.510459 27 C 8.134060 7.595421 2.481103 9.431159 8.962632 28 C 10.316567 10.141580 3.778456 11.674564 11.520313 29 C 9.455117 8.764231 3.760557 10.735245 10.121025 30 C 10.473491 9.976799 4.270777 11.794313 11.348965 31 C 11.820100 11.195744 5.699069 13.126218 12.557833 32 H 2.736683 3.856284 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466150 5.742806 34 H 2.891524 4.123744 4.787549 4.167548 5.117436 35 H 4.547954 3.839388 4.089612 5.566171 4.988424 36 H 3.346862 3.002572 5.342231 4.128433 3.842498 37 H 4.527260 4.630621 4.294415 5.488909 5.574103 38 H 4.015298 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676850 4.781629 7.099879 4.361797 5.342943 43 H 7.572992 8.328510 2.219779 8.915405 9.581952 44 H 5.763336 4.862447 7.957142 6.323670 5.493018 45 H 9.229164 9.525496 2.744170 10.600342 10.868309 46 H 7.384919 6.650359 2.668779 8.634338 8.002537 47 H 11.240535 11.164847 4.653911 12.608449 12.543373 48 H 9.804620 8.857489 4.628133 11.028431 10.178942 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039600 8.845013 0.000000 24 C 7.829650 2.537068 9.800785 0.000000 25 C 2.089270 7.654278 5.589882 7.957344 0.000000 26 C 8.832684 3.023197 11.093406 1.402932 9.030897 27 C 8.047957 3.775624 9.772346 1.402361 7.829737 28 C 9.883731 4.406606 12.200202 2.424394 9.869769 29 C 9.186415 4.956929 11.007024 2.425275 8.778916 30 C 10.048928 5.215254 12.166250 2.801318 9.758974 31 C 11.281044 6.619916 13.437588 4.229629 10.842808 32 H 4.931902 4.210317 4.841203 5.685561 6.023753 33 H 3.201052 3.814160 6.125388 4.663100 3.870510 34 H 2.644231 4.596519 5.107455 6.057403 4.134354 35 H 6.395109 4.866668 5.723219 4.890114 6.515689 36 H 6.130183 5.780590 4.312059 6.390241 6.560776 37 H 6.992296 4.638645 5.929242 5.349207 7.579695 38 H 3.676265 5.656386 5.115772 5.627225 3.138912 39 H 4.673748 7.271878 3.372220 7.420029 4.258736 40 H 5.013409 8.508993 2.162167 9.982608 6.291855 41 H 5.752756 9.428335 2.144646 9.837150 5.505426 42 H 1.081205 6.933275 5.137669 8.217579 3.149054 43 H 7.602558 1.080620 9.816410 2.947110 8.460664 44 H 3.135041 8.473526 6.176474 8.521525 1.081467 45 H 8.943906 2.725098 11.329536 2.165031 9.367246 46 H 7.484408 4.041589 8.876812 2.146438 7.167091 47 H 10.711832 5.065641 13.185148 3.407463 10.756015 48 H 9.546941 5.899340 11.167860 3.408633 8.921528 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702533 5.026017 6.817229 6.260361 7.062928 34 H 7.053642 6.556018 8.283129 7.862508 8.645903 35 H 6.244953 4.653524 7.180720 5.842709 7.012847 36 H 7.699538 6.337441 8.754572 7.578596 8.706213 37 H 6.537515 5.502370 7.626151 6.755816 7.725565 38 H 6.922931 5.327621 7.787148 6.403549 7.564795 39 H 8.795935 7.039947 9.685879 8.116385 9.387820 40 H 11.140774 10.254020 12.380404 11.585551 12.589354 41 H 11.208734 9.502853 12.145385 10.583456 11.865324 42 H 9.153969 8.592568 10.284740 9.786761 10.578065 43 H 2.914425 4.322625 4.250864 5.322120 5.296485 44 H 9.592737 8.247060 10.320225 9.076851 10.086901 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383274 3.255799 0.000000 34 H 10.010149 2.600611 1.779354 0.000000 35 H 8.253075 3.058782 4.262409 4.742004 0.000000 36 H 9.983791 2.497201 4.715112 4.522253 1.776199 37 H 9.031804 2.474098 4.856209 4.871227 1.774236 38 H 8.735659 4.031688 2.595636 3.460936 3.485601 39 H 10.538124 4.316432 4.524815 4.583169 3.536986 40 H 13.947925 4.492468 6.144169 4.647935 6.436408 41 H 13.011150 5.802989 6.595909 6.117648 5.550405 42 H 11.856033 4.892683 3.584184 2.543371 6.828181 43 H 6.630471 5.142544 4.653836 5.377282 5.923113 44 H 11.074960 6.955242 4.764893 5.186570 7.110789 45 H 4.579412 6.841221 5.856318 7.034279 6.728327 46 H 4.595253 5.568599 4.593222 6.087281 3.763475 47 H 2.674679 8.952489 7.678763 9.101136 8.210789 48 H 2.674657 8.044198 6.785244 8.412982 6.041944 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816798 0.000000 39 H 3.162433 4.703818 2.407404 0.000000 40 H 4.931201 6.133246 6.047597 4.950175 0.000000 41 H 4.514492 6.282099 4.762327 2.498997 4.299214 42 H 6.394146 7.165918 4.506787 5.344415 4.653161 43 H 6.815875 5.598958 6.650976 8.332528 9.348861 44 H 7.244244 8.325867 3.662454 4.640436 7.107583 45 H 8.027106 6.782303 7.417459 9.289709 11.168856 46 H 5.484317 4.851061 4.469530 6.039996 9.508664 47 H 9.750142 8.557796 8.798278 10.735758 13.276491 48 H 7.809737 7.143737 6.524857 8.104701 11.935970 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473569 7.597256 0.000000 44 H 5.767291 4.166342 9.282208 0.000000 45 H 11.639329 9.143405 2.246281 10.010479 0.000000 46 H 8.494845 8.088678 4.796005 7.561210 4.296996 47 H 13.190809 11.066216 4.697560 11.211957 2.451821 48 H 10.536340 10.233328 6.345079 9.105618 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760335 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870066909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3358. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3358. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2401 901. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000536 -0.000002834 -0.000002048 2 9 0.000000299 -0.000002238 -0.000000695 3 9 -0.000000167 0.000001157 -0.000000209 4 8 -0.000000213 0.000001340 0.000000545 5 7 -0.000000033 -0.000001006 0.000002779 6 7 0.000000016 -0.000000105 -0.000001322 7 7 -0.000000303 0.000000299 0.000003527 8 7 -0.000000120 -0.000001075 0.000004866 9 7 -0.000000342 0.000002451 0.000000009 10 6 -0.000000009 -0.000000039 0.000000118 11 6 0.000000116 -0.000000321 -0.000001593 12 6 0.000000088 -0.000001340 0.000001199 13 6 -0.000000029 0.000000345 -0.000000009 14 6 0.000000021 0.000001012 -0.000002619 15 6 0.000000107 -0.000001069 -0.000001487 16 6 0.000000158 -0.000000795 -0.000000390 17 6 -0.000000193 0.000001767 0.000000357 18 6 0.000000301 -0.000001120 -0.000001190 19 6 0.000000034 -0.000000560 -0.000000509 20 6 -0.000000290 0.000002067 0.000000250 21 6 0.000000049 -0.000001889 0.000003486 22 6 0.000000392 -0.000002569 -0.000001680 23 6 -0.000000019 0.000000904 -0.000000074 24 6 0.000000133 -0.000000316 -0.000001065 25 6 -0.000000305 0.000000189 0.000004653 26 6 0.000000176 -0.000001130 -0.000001194 27 6 -0.000000102 0.000001237 -0.000000699 28 6 0.000000078 -0.000000413 -0.000000954 29 6 -0.000000149 0.000001959 -0.000000427 30 6 -0.000000136 0.000001112 -0.000000502 31 6 -0.000000132 0.000001903 -0.000000309 32 1 0.000000272 -0.000001299 -0.000001986 33 1 0.000000089 -0.000001392 0.000001339 34 1 0.000000232 -0.000002387 0.000000834 35 1 -0.000000091 0.000001926 -0.000002265 36 1 -0.000000013 0.000001429 -0.000002692 37 1 0.000000149 0.000000672 -0.000003809 38 1 -0.000000264 0.000001394 0.000001675 39 1 -0.000000353 0.000002666 0.000000596 40 1 0.000000236 -0.000001475 -0.000000753 41 1 -0.000000400 0.000003202 0.000000508 42 1 0.000000166 -0.000002893 0.000003140 43 1 0.000000535 -0.000003463 -0.000001849 44 1 -0.000000461 0.000001044 0.000005630 45 1 0.000000329 -0.000002324 -0.000001443 46 1 -0.000000200 0.000001878 -0.000000632 47 1 0.000000178 -0.000001053 -0.000000985 48 1 -0.000000368 0.000003152 -0.000000125 ------------------------------------------------------------------- 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 0.000000142 RMS 0.000000026 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= 3.96D-11 DEPred=-4.57D-12 R=-8.67D+00 Trust test=-8.67D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00173 0.00270 0.00335 0.00469 Eigenvalues --- 0.00545 0.00995 0.01242 0.01484 0.01549 Eigenvalues --- 0.01778 0.01806 0.01943 0.01959 0.02071 Eigenvalues --- 0.02124 0.02145 0.02152 0.02172 0.02191 Eigenvalues --- 0.02202 0.02204 0.02221 0.02232 0.02241 Eigenvalues --- 0.02266 0.02272 0.02277 0.02291 0.02476 Eigenvalues --- 0.02520 0.02866 0.02965 0.03826 0.04740 Eigenvalues --- 0.04867 0.04955 0.05410 0.05471 0.05618 Eigenvalues --- 0.05700 0.05896 0.06147 0.06423 0.07061 Eigenvalues --- 0.07106 0.08118 0.08958 0.09289 0.12191 Eigenvalues --- 0.13296 0.14547 0.15022 0.15457 0.15973 Eigenvalues --- 0.16000 0.16005 0.16007 0.16013 0.16034 Eigenvalues --- 0.16054 0.16112 0.16170 0.16550 0.16767 Eigenvalues --- 0.17665 0.18579 0.20207 0.21698 0.21951 Eigenvalues --- 0.22475 0.22785 0.23282 0.23808 0.24049 Eigenvalues --- 0.24184 0.24289 0.24578 0.24832 0.24947 Eigenvalues --- 0.25025 0.25154 0.25900 0.26615 0.26862 Eigenvalues --- 0.27846 0.28410 0.29450 0.29848 0.30978 Eigenvalues --- 0.32139 0.33094 0.33932 0.34439 0.34474 Eigenvalues --- 0.34525 0.34561 0.34823 0.35209 0.35309 Eigenvalues --- 0.35406 0.35434 0.35464 0.35518 0.35551 Eigenvalues --- 0.35596 0.35678 0.35867 0.35990 0.36403 Eigenvalues --- 0.36643 0.41160 0.42085 0.42451 0.42711 Eigenvalues --- 0.42851 0.43745 0.45013 0.45453 0.46063 Eigenvalues --- 0.46516 0.47041 0.47573 0.47658 0.47728 Eigenvalues --- 0.48598 0.48906 0.50131 0.50263 0.52442 Eigenvalues --- 0.53216 0.54482 0.55958 0.57204 0.61623 Eigenvalues --- 0.63721 0.65379 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.45020089D-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: 0.64040 0.35960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.212121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701263 2.561142 2 9 0 -3.564272 -1.136536 1.728041 3 9 0 -6.998704 -1.092962 -1.444062 4 8 0 -0.864834 0.296917 -1.249658 5 7 0 -2.136016 2.031917 0.742828 6 7 0 1.551054 -1.019863 0.226888 7 7 0 -1.833995 2.740193 -0.365519 8 7 0 -3.515821 3.729772 0.759996 9 7 0 8.659837 0.910595 -1.678142 10 6 0 -1.554992 -0.206820 -0.135058 11 6 0 -0.884044 -1.560010 0.255005 12 6 0 -1.434357 0.798747 1.032753 13 6 0 -3.029968 -0.450546 -0.476197 14 6 0 -0.801525 -2.504285 -0.945451 15 6 0 0.479770 -1.381628 0.865123 16 6 0 -3.962329 -0.899188 0.459722 17 6 0 -3.507840 -0.231907 -1.769786 18 6 0 2.651012 -0.965486 1.052718 19 6 0 -5.296970 -1.122612 0.166499 20 6 0 -4.838920 -0.442226 -2.115257 21 6 0 -3.140259 2.632376 1.397619 22 6 0 2.402192 -1.304179 2.359769 23 6 0 -5.712399 -0.884570 -1.134733 24 6 0 3.947886 -0.566657 0.487977 25 6 0 -2.691319 3.746101 -0.312093 26 6 0 5.110709 -0.517445 1.271329 27 6 0 4.034003 -0.224305 -0.869224 28 6 0 6.322853 -0.138575 0.720273 29 6 0 5.241287 0.156082 -1.432107 30 6 0 6.395142 0.201143 -0.638435 31 6 0 7.643568 0.592259 -1.211615 32 1 0 -1.525270 -2.012117 1.017895 33 1 0 -0.377224 1.029853 1.187178 34 1 0 -1.850591 0.392122 1.954375 35 1 0 -0.146634 -2.086587 -1.711567 36 1 0 -1.792522 -2.664874 -1.377621 37 1 0 -0.401246 -3.472229 -0.633105 38 1 0 -1.066720 1.250761 -1.305436 39 1 0 -2.801724 0.105996 -2.519875 40 1 0 -5.983995 -1.469794 0.928933 41 1 0 -5.197453 -0.269377 -3.123671 42 1 0 -3.552923 2.246198 2.319346 43 1 0 3.084808 -1.343968 3.196544 44 1 0 -2.712732 4.514229 -1.073075 45 1 0 5.075791 -0.778125 2.323861 46 1 0 3.135937 -0.261015 -1.475316 47 1 0 7.215840 -0.104382 1.335079 48 1 0 5.296849 0.419087 -2.483115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596165 4.267136 6.292370 0.000000 5 N 5.057250 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332321 8.711819 3.122597 4.813942 7 N 5.913738 4.733485 6.521545 2.773188 1.349557 8 N 7.137443 4.961896 6.344061 4.780265 2.187891 9 N 9.346041 12.853859 15.787937 9.554033 11.120652 10 C 3.849528 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655175 2.960623 6.377707 2.405325 1.448134 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917947 4.080572 6.375381 2.818384 5.020785 15 C 1.747005 4.142339 7.832193 3.016252 4.302276 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613356 3.610214 2.745117 3.649662 18 C 2.535363 6.254205 9.968309 4.388139 5.656508 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395759 4.108252 2.353429 4.133879 4.647121 21 C 5.939144 3.807054 6.069670 4.200001 1.340823 22 C 1.710497 6.002157 10.143501 5.124933 5.859981 23 C 7.489831 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635120 11.128235 5.189163 6.620529 25 C 7.055243 5.363240 6.576584 4.013969 2.087977 26 C 4.698415 8.709027 12.423464 6.536487 7.700232 27 C 4.972845 8.081568 11.081770 4.941154 6.764494 28 C 6.072906 9.988332 13.529934 7.465462 8.732927 29 C 6.289796 9.444325 12.303562 6.110469 7.916673 30 C 6.761410 10.323737 13.480314 7.286290 8.834041 31 C 8.185730 11.715204 14.740765 8.513611 10.076345 32 H 2.767324 2.329910 6.071619 3.302971 4.099133 33 H 3.258663 3.891407 7.434633 2.590971 2.072421 34 H 3.393658 2.307537 6.344913 3.353597 2.058699 35 H 4.382881 4.941027 6.928904 2.531849 5.190739 36 H 4.786455 3.888451 5.438718 3.106315 5.164702 37 H 3.829676 4.586416 7.060101 3.847274 5.932811 38 H 5.193046 4.597710 6.379709 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324101 3.846762 40 H 6.933484 2.569959 2.608207 5.837237 5.206108 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844802 3.434045 6.098085 4.874763 2.130481 43 H 2.445334 6.812473 11.102948 6.169351 6.683885 44 H 7.989677 6.364159 7.067374 4.607779 3.129213 45 H 4.428914 8.667996 12.652660 7.015467 7.899757 46 H 4.904781 7.478024 10.168779 4.045785 6.162077 47 H 6.771400 10.836539 14.517375 8.493479 9.611022 48 H 7.113951 9.933443 12.431676 6.285116 8.261684 6 7 8 9 10 6 N 0.000000 7 N 5.093871 0.000000 8 N 6.965375 2.252685 0.000000 9 N 7.608587 10.732703 12.733378 0.000000 10 C 3.231031 2.969148 4.488065 10.390979 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587400 2.425714 3.605246 10.452474 1.545800 13 C 4.669498 3.409313 4.386261 11.830001 1.533406 14 C 3.018695 5.376510 7.009951 10.085416 2.550058 15 C 1.298410 4.884403 6.488621 8.867693 2.553584 16 C 5.519617 4.296035 4.660129 12.929225 2.574570 17 C 5.495452 3.688780 4.700506 12.221541 2.546877 18 C 1.376538 5.988216 7.756349 6.861724 4.435859 19 C 6.849062 5.215026 5.202919 14.224243 3.864197 20 C 6.830160 4.713698 5.236720 13.573416 3.841978 21 C 6.059528 2.196954 1.323589 12.315320 3.594886 22 C 2.313969 6.459832 7.932390 7.769689 4.804962 23 C 7.391216 5.364011 5.450423 14.494105 4.329288 24 C 2.453236 6.715196 8.616276 5.392293 5.549713 25 C 6.403331 1.322766 1.352570 11.779428 4.116815 26 C 3.743584 7.843493 9.628983 4.830630 6.819528 27 C 2.828323 6.593585 8.676919 4.831220 5.637035 28 C 4.877516 8.717822 10.571906 3.509223 7.924436 29 C 4.213422 7.607553 9.708940 3.509460 6.928452 30 C 5.069993 8.616261 10.612917 2.590976 7.976493 31 C 6.464283 9.754676 11.758537 1.162664 9.295752 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973508 2.730991 4.162071 9.481179 2.159816 34 H 4.068059 3.300852 3.916560 11.132524 2.193591 35 H 2.788845 5.287422 7.161708 9.302589 2.828847 36 H 4.057094 5.499165 6.959214 11.051068 2.764492 37 H 3.250410 6.381109 7.969324 10.119510 3.498868 38 H 3.788996 1.921083 4.050876 9.739638 1.932029 39 H 5.268676 3.537901 4.939559 11.520559 2.709161 40 H 7.581047 6.051619 5.758117 15.063363 4.726865 41 H 7.571778 5.289400 5.822709 13.982359 4.712032 42 H 6.410625 3.226026 2.152659 12.919568 4.004139 43 H 3.358020 7.318694 8.674554 7.741226 5.824123 44 H 7.106050 2.102384 2.149528 11.945192 4.950610 45 H 4.108467 8.207099 9.827645 5.631446 7.095065 46 H 2.446467 5.910933 8.072725 5.650423 4.878939 47 H 5.844312 9.637590 11.410521 3.492106 8.893777 48 H 4.842073 7.792348 9.956985 3.492742 7.269997 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813336 4.486573 17 C 3.570426 3.635355 1.396259 3.628688 4.915856 18 C 3.672386 4.450073 5.905613 4.275581 2.218706 19 C 4.435433 4.400204 2.450312 4.832647 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609398 6.111051 5.431426 22 C 3.910861 4.571912 6.187063 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174552 6.526059 24 C 4.938479 5.579395 7.045109 5.325976 3.582492 25 C 5.634062 3.474977 4.213486 6.560472 6.142902 26 C 6.169028 6.680356 8.326400 6.619377 4.728362 27 C 5.218734 5.879380 7.078512 5.346630 4.120671 28 C 7.360456 7.819880 9.434200 7.689473 5.975599 29 C 6.581109 7.145122 8.348378 6.620421 5.505803 30 C 7.542310 8.028141 9.449006 7.694519 6.305353 31 C 8.916468 9.353531 10.749542 8.998835 7.715509 32 H 1.094338 2.812374 2.633425 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149490 2.579418 34 H 2.762769 1.089947 2.829964 4.230686 3.124618 35 H 2.165285 4.185053 3.537850 1.091004 2.743844 36 H 2.170605 4.234956 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781573 3.745988 39 H 3.762051 3.869207 2.130365 3.645981 4.943627 40 H 5.145077 5.084906 3.426300 5.607270 6.464681 41 H 5.629092 5.707682 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919307 6.387189 5.615915 43 H 4.944806 5.449410 7.188720 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979241 45 H 6.356976 6.821694 8.582013 6.943405 4.859582 46 H 4.565265 5.319877 6.249203 4.562524 3.713307 47 H 8.300212 8.702468 10.410433 8.674012 6.872180 48 H 7.043974 7.603591 8.609290 6.935466 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640204 6.814405 0.000000 19 C 1.384617 2.782722 7.998780 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286220 6.826594 4.501887 4.967788 22 C 6.654422 7.289134 1.372956 8.007528 8.555848 23 C 2.367540 2.385234 8.645121 1.386524 1.385663 24 C 7.917252 7.797269 1.469653 9.267136 9.165166 25 C 4.877487 4.314641 7.252741 5.542819 5.040405 26 C 9.117261 9.143812 2.509709 10.483637 10.510458 27 C 8.134058 7.595424 2.481104 9.431158 8.962636 28 C 10.316559 10.141580 3.778455 11.674557 11.520313 29 C 9.455113 8.764234 3.760558 10.735244 10.121030 30 C 10.473485 9.976800 4.270777 11.794309 11.348968 31 C 11.820094 11.195745 5.699069 13.126215 12.557836 32 H 2.736681 3.856281 4.305576 3.967596 4.823015 33 H 4.135621 4.487364 3.629003 5.466149 5.742806 34 H 2.891523 4.123744 4.787537 4.167547 5.117436 35 H 4.547960 3.839392 4.089616 5.566178 4.988430 36 H 3.346870 3.002572 5.342233 4.128442 3.842501 37 H 4.527265 4.630622 4.294420 5.488915 5.574105 38 H 4.015297 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650606 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676856 4.781636 7.099863 4.361804 5.342950 43 H 7.572989 8.328513 2.219779 8.915401 9.581953 44 H 5.763336 4.862448 7.957136 6.323670 5.493019 45 H 9.229154 9.525493 2.744169 10.600333 10.868307 46 H 7.384918 6.650364 2.668779 8.634340 8.002544 47 H 11.240526 11.164845 4.653911 12.608441 12.543372 48 H 9.804618 8.857493 4.628133 11.028432 10.178949 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039605 8.845011 0.000000 24 C 7.829628 2.537068 9.800784 0.000000 25 C 2.089270 7.654282 5.589882 7.957326 0.000000 26 C 8.832655 3.023196 11.093402 1.402932 9.030874 27 C 8.047934 3.775624 9.772349 1.402361 7.829717 28 C 9.883697 4.406605 12.200199 2.424394 9.869741 29 C 9.186387 4.956929 11.007027 2.425275 8.778890 30 C 10.048895 5.215254 12.166250 2.801318 9.758944 31 C 11.281007 6.619915 13.437589 4.229629 10.842774 32 H 4.931906 4.210317 4.841200 5.685562 6.023755 33 H 3.201051 3.814162 6.125388 4.663079 3.870511 34 H 2.644231 4.596515 5.107455 6.057386 4.134354 35 H 6.395110 4.866668 5.723226 4.890120 6.515688 36 H 6.130188 5.780589 4.312066 6.390247 6.560777 37 H 6.992298 4.638643 5.929246 5.349217 7.579695 38 H 3.676265 5.656395 5.115771 5.627221 3.138912 39 H 4.673753 7.271882 3.372220 7.420032 4.258739 40 H 5.013412 8.508987 2.162167 9.982603 6.291854 41 H 5.752762 9.428337 2.144646 9.837154 5.505428 42 H 1.081205 6.933268 5.137676 8.217555 3.149054 43 H 7.602559 1.080620 9.816407 2.947110 8.460672 44 H 3.135041 8.473532 6.176474 8.521510 1.081467 45 H 8.943876 2.725097 11.329530 2.165031 9.367223 46 H 7.484391 4.041590 8.876817 2.146438 7.167076 47 H 10.711795 5.065640 13.185144 3.407463 10.755984 48 H 9.546913 5.899340 11.167865 3.408633 8.921501 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702510 5.025995 6.817203 6.260336 7.062901 34 H 7.053620 6.556001 8.283106 7.862488 8.645881 35 H 6.244960 4.653532 7.180729 5.842718 7.012857 36 H 7.699544 6.337448 8.754580 7.578604 8.706222 37 H 6.537527 5.502381 7.626165 6.755829 7.725580 38 H 6.922925 5.327615 7.787140 6.403540 7.564785 39 H 8.795937 7.039951 9.685881 8.116390 9.387823 40 H 11.140765 10.254018 12.380396 11.585549 12.589349 41 H 11.208735 9.502859 12.145388 10.583463 11.865329 42 H 9.153938 8.592544 10.284704 9.786732 10.578030 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592716 8.247041 10.320198 9.076826 10.086872 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383246 3.255802 0.000000 34 H 10.010125 2.600614 1.779354 0.000000 35 H 8.253086 3.058782 4.262404 4.742003 0.000000 36 H 9.983801 2.497201 4.715111 4.522256 1.776199 37 H 9.031820 2.474098 4.856207 4.871228 1.774236 38 H 8.735648 4.031688 2.595637 3.460937 3.485598 39 H 10.538128 4.316429 4.524816 4.583170 3.536988 40 H 13.947920 4.492466 6.144168 4.647934 6.436416 41 H 13.011156 5.802985 6.595909 6.117648 5.550410 42 H 11.855995 4.892688 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653841 5.377281 5.923112 44 H 11.074927 6.955244 4.764895 5.186570 7.110787 45 H 4.579412 6.841220 5.856296 7.034256 6.728334 46 H 4.595253 5.568601 4.593203 6.087268 3.763483 47 H 2.674679 8.952489 7.678736 9.101110 8.210798 48 H 2.674657 8.044200 6.785219 8.412963 6.041954 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982989 4.816796 0.000000 39 H 3.162429 4.703817 2.407403 0.000000 40 H 4.931211 6.133253 6.047595 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394154 7.165923 4.506788 5.344421 4.653167 43 H 6.815873 5.598954 6.650987 8.332533 9.348854 44 H 7.244243 8.325867 3.662454 4.640439 7.107582 45 H 8.027111 6.782314 7.417453 9.289709 11.168845 46 H 5.484323 4.851070 4.469525 6.040002 9.508665 47 H 9.750151 8.557812 8.798269 10.735759 13.276481 48 H 7.809746 7.143751 6.524847 8.104707 11.935970 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473571 7.597251 0.000000 44 H 5.767292 4.166342 9.282219 0.000000 45 H 11.639328 9.143372 2.246279 10.010458 0.000000 46 H 8.494853 8.088660 4.796006 7.561196 4.296996 47 H 13.190811 11.066176 4.697558 11.211927 2.451821 48 H 10.536350 10.233300 6.345079 9.105591 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623245 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3873074116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3183 637. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000442 -0.000002889 -0.000001912 2 9 0.000000309 -0.000002232 -0.000000704 3 9 -0.000000105 0.000001162 -0.000000189 4 8 -0.000000180 0.000001357 0.000000586 5 7 -0.000000063 -0.000001000 0.000002705 6 7 0.000000100 -0.000000234 -0.000001271 7 7 -0.000000168 0.000000262 0.000003471 8 7 -0.000000185 -0.000001167 0.000004844 9 7 -0.000000242 0.000002478 -0.000000056 10 6 -0.000000024 0.000000065 0.000000050 11 6 0.000000147 -0.000000407 -0.000001532 12 6 0.000000088 -0.000001270 0.000001208 13 6 -0.000000044 0.000000311 0.000000012 14 6 0.000000035 0.000001001 -0.000002648 15 6 0.000000203 -0.000000947 -0.000001545 16 6 0.000000092 -0.000000810 -0.000000405 17 6 -0.000000235 0.000001771 0.000000311 18 6 0.000000171 -0.000001012 -0.000001379 19 6 0.000000133 -0.000000568 -0.000000425 20 6 -0.000000253 0.000002076 0.000000261 21 6 -0.000000002 -0.000001800 0.000003548 22 6 0.000000397 -0.000002558 -0.000001685 23 6 -0.000000136 0.000000888 -0.000000155 24 6 0.000000096 -0.000000309 -0.000001083 25 6 -0.000000286 0.000000153 0.000004783 26 6 0.000000264 -0.000001123 -0.000001155 27 6 -0.000000083 0.000001256 -0.000000735 28 6 0.000000131 -0.000000403 -0.000000983 29 6 -0.000000132 0.000001964 -0.000000376 30 6 -0.000000047 0.000001146 -0.000000571 31 6 -0.000000419 0.000001801 -0.000000140 32 1 0.000000273 -0.000001274 -0.000001984 33 1 0.000000090 -0.000001404 0.000001333 34 1 0.000000234 -0.000002371 0.000000802 35 1 -0.000000098 0.000001923 -0.000002255 36 1 -0.000000010 0.000001436 -0.000002691 37 1 0.000000136 0.000000679 -0.000003800 38 1 -0.000000263 0.000001402 0.000001675 39 1 -0.000000355 0.000002680 0.000000618 40 1 0.000000212 -0.000001485 -0.000000767 41 1 -0.000000414 0.000003201 0.000000503 42 1 0.000000158 -0.000002908 0.000003144 43 1 0.000000509 -0.000003459 -0.000001847 44 1 -0.000000440 0.000001020 0.000005627 45 1 0.000000372 -0.000002341 -0.000001468 46 1 -0.000000194 0.000001862 -0.000000612 47 1 0.000000164 -0.000001076 -0.000000992 48 1 -0.000000377 0.000003155 -0.000000117 ------------------------------------------------------------------- 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 0.000000190 RMS 0.000000026 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 61 DE= -5.46D-12 DEPred=-2.21D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00049 0.00167 0.00261 0.00341 0.00470 Eigenvalues --- 0.00549 0.00994 0.01241 0.01485 0.01558 Eigenvalues --- 0.01767 0.01808 0.01938 0.01967 0.02071 Eigenvalues --- 0.02127 0.02148 0.02155 0.02172 0.02192 Eigenvalues --- 0.02201 0.02205 0.02221 0.02233 0.02242 Eigenvalues --- 0.02266 0.02272 0.02277 0.02290 0.02478 Eigenvalues --- 0.02520 0.02868 0.03010 0.03824 0.04740 Eigenvalues --- 0.04858 0.04954 0.05410 0.05470 0.05617 Eigenvalues --- 0.05700 0.05896 0.06165 0.06447 0.07058 Eigenvalues --- 0.07102 0.08120 0.08948 0.09286 0.12200 Eigenvalues --- 0.13223 0.14584 0.15010 0.15422 0.15971 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16031 Eigenvalues --- 0.16050 0.16113 0.16169 0.16580 0.16777 Eigenvalues --- 0.17690 0.18523 0.20176 0.21703 0.21998 Eigenvalues --- 0.22478 0.22781 0.23276 0.23752 0.24022 Eigenvalues --- 0.24145 0.24287 0.24576 0.24827 0.24942 Eigenvalues --- 0.25029 0.25144 0.25898 0.26606 0.26816 Eigenvalues --- 0.27800 0.28421 0.29449 0.29810 0.31000 Eigenvalues --- 0.32130 0.33014 0.33912 0.34437 0.34472 Eigenvalues --- 0.34522 0.34557 0.34819 0.35199 0.35313 Eigenvalues --- 0.35406 0.35436 0.35464 0.35521 0.35554 Eigenvalues --- 0.35602 0.35679 0.35868 0.35988 0.36397 Eigenvalues --- 0.36613 0.41011 0.41993 0.42425 0.42764 Eigenvalues --- 0.42866 0.43678 0.45050 0.45456 0.46087 Eigenvalues --- 0.46562 0.47036 0.47571 0.47651 0.47735 Eigenvalues --- 0.48581 0.48919 0.50019 0.50241 0.52435 Eigenvalues --- 0.53197 0.54519 0.55954 0.57208 0.61623 Eigenvalues --- 0.63630 0.65310 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.35428718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.91163433D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A78 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14075 0.00000 0.00000 0.00000 0.00000 3.14076 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 -0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39072 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00001 -0.00001 -0.98476 D11 1.10158 -0.00000 0.00000 -0.00001 -0.00001 1.10157 D12 -3.12223 -0.00000 0.00000 -0.00001 -0.00001 -3.12223 D13 2.11195 -0.00000 0.00000 -0.00001 -0.00001 2.11194 D14 -2.08490 -0.00000 0.00000 -0.00001 -0.00001 -2.08491 D15 -0.02552 -0.00000 0.00000 -0.00001 -0.00001 -0.02553 D16 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D17 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 -0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00807 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D21 -3.12408 0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D23 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00001 -0.00001 -0.92406 D31 1.24447 -0.00000 0.00000 -0.00001 -0.00001 1.24445 D32 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99050 D33 -2.99458 -0.00000 0.00000 -0.00001 -0.00001 -2.99459 D34 -0.82606 -0.00000 0.00000 -0.00001 -0.00001 -0.82607 D35 1.22218 -0.00000 0.00000 -0.00001 -0.00001 1.22216 D36 1.17256 -0.00000 0.00000 -0.00001 -0.00001 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00001 -0.00001 -2.94212 D38 -0.89387 -0.00000 0.00000 -0.00001 -0.00001 -0.89388 D39 1.16667 0.00000 0.00000 0.00000 0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 0.00000 0.00000 -3.06530 D43 1.13338 0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 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0.00000 -0.00004 -0.00004 -2.18525 D66 0.92908 -0.00000 0.00000 -0.00004 -0.00004 0.92904 D67 -0.12010 -0.00000 0.00000 -0.00004 -0.00004 -0.12014 D68 2.99419 -0.00000 0.00000 -0.00004 -0.00004 2.99415 D69 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11931 0.00000 0.00000 -0.00002 -0.00002 -3.11933 D90 0.02253 0.00000 0.00000 -0.00002 -0.00002 0.02250 D91 0.02110 -0.00000 0.00000 -0.00003 -0.00003 0.02107 D92 -3.12025 -0.00000 0.00000 -0.00003 -0.00003 -3.12028 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.855845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701184 2.561157 2 9 0 -3.564282 -1.136576 1.728021 3 9 0 -6.998684 -1.092992 -1.444115 4 8 0 -0.864831 0.296962 -1.249628 5 7 0 -2.136060 2.031918 0.742868 6 7 0 1.551066 -1.019852 0.226885 7 7 0 -1.834030 2.740215 -0.365463 8 7 0 -3.515893 3.729749 0.760036 9 7 0 8.659873 0.910477 -1.678187 10 6 0 -1.554996 -0.206799 -0.135042 11 6 0 -0.884034 -1.559986 0.255009 12 6 0 -1.434388 0.798753 1.032783 13 6 0 -3.029966 -0.450539 -0.476200 14 6 0 -0.801506 -2.504250 -0.945455 15 6 0 0.479778 -1.381594 0.865128 16 6 0 -3.962330 -0.899211 0.459702 17 6 0 -3.507829 -0.231882 -1.769790 18 6 0 2.651021 -0.965455 1.052717 19 6 0 -5.296965 -1.122648 0.166462 20 6 0 -4.838903 -0.442213 -2.115277 21 6 0 -3.140326 2.632349 1.397649 22 6 0 2.402196 -1.304111 2.359777 23 6 0 -5.712385 -0.884588 -1.134770 24 6 0 3.947901 -0.566654 0.487968 25 6 0 -2.691371 3.746109 -0.312037 26 6 0 5.110715 -0.517399 1.271329 27 6 0 4.034031 -0.224374 -0.869251 28 6 0 6.322866 -0.138559 0.720264 29 6 0 5.241321 0.155981 -1.432142 30 6 0 6.395168 0.201084 -0.638461 31 6 0 7.643600 0.592167 -1.211650 32 1 0 -1.525256 -2.012107 1.017896 33 1 0 -0.377260 1.029872 1.187224 34 1 0 -1.850627 0.392110 1.954396 35 1 0 -0.146619 -2.086539 -1.711567 36 1 0 -1.792502 -2.664844 -1.377627 37 1 0 -0.401219 -3.472193 -0.633118 38 1 0 -1.066727 1.250805 -1.305393 39 1 0 -2.801710 0.106044 -2.519866 40 1 0 -5.983992 -1.469854 0.928882 41 1 0 -5.197428 -0.269350 -3.123691 42 1 0 -3.553000 2.246151 2.319363 43 1 0 3.084809 -1.343881 3.196555 44 1 0 -2.712783 4.514248 -1.073007 45 1 0 5.075788 -0.778020 2.323875 46 1 0 3.135971 -0.261118 -1.475349 47 1 0 7.215846 -0.104334 1.335077 48 1 0 5.296893 0.418929 -2.483164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744392 4.675410 0.000000 4 O 4.596136 4.267136 6.292372 0.000000 5 N 5.057209 3.612436 6.180054 2.931916 0.000000 6 N 2.560017 5.332337 8.711821 3.122603 4.813983 7 N 5.913691 4.733493 6.521550 2.773189 1.349557 8 N 7.137403 4.961900 6.344048 4.780262 2.187891 9 N 9.346041 12.853895 15.787941 9.554059 11.120760 10 C 3.849508 2.893565 5.668576 1.404423 2.473907 11 C 2.830278 3.087518 6.363493 2.390095 3.835016 12 C 3.655138 2.960626 6.377705 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417593 2.906508 14 C 3.917965 4.080556 6.375368 2.818390 5.020785 15 C 1.747005 4.142347 7.832196 3.016242 4.302281 16 C 5.222214 1.350340 3.589083 3.734586 3.465106 17 C 6.249052 3.613356 3.610214 2.745119 3.649656 18 C 2.535363 6.254223 9.968312 4.388132 5.656535 19 C 6.530161 2.332563 2.343221 4.864608 4.502760 20 C 7.395757 4.108252 2.353429 4.133881 4.647115 21 C 5.939108 3.807057 6.069656 4.199998 1.340823 22 C 1.710497 6.002170 10.143506 5.124910 5.859970 23 C 7.489834 3.587954 1.339288 4.990794 4.982131 24 C 3.975881 7.635144 11.128239 5.189168 6.620583 25 C 7.055197 5.363247 6.576583 4.013968 2.087977 26 C 4.698415 8.709049 12.423466 6.536480 7.700263 27 C 4.972846 8.081602 11.081776 4.941187 6.764599 28 C 6.072906 9.988358 13.529936 7.465463 8.732978 29 C 6.289797 9.444362 12.303568 6.110506 7.916789 30 C 6.761411 10.323769 13.480318 7.286309 8.834131 31 C 8.185730 11.715239 14.740769 8.513635 10.076446 32 H 2.767329 2.329905 6.071630 3.302971 4.099129 33 H 3.258612 3.891409 7.434632 2.590971 2.072420 34 H 3.393629 2.307540 6.344911 3.353597 2.058699 35 H 4.382895 4.941014 6.928886 2.531856 5.190743 36 H 4.786472 3.888426 5.438702 3.106324 5.164697 37 H 3.829710 4.586398 7.060089 3.847278 5.932811 38 H 5.193007 4.597713 6.379713 0.976569 2.439054 39 H 6.457722 4.491120 4.495500 2.324103 3.846754 40 H 6.933494 2.569960 2.608206 5.837238 5.206111 41 H 8.351489 5.192144 2.596899 4.754390 5.442250 42 H 5.844774 3.434043 6.098064 4.874759 2.130481 43 H 2.445334 6.812487 11.102954 6.169324 6.683867 44 H 7.989628 6.364166 7.067376 4.607778 3.129213 45 H 4.428915 8.668011 12.652661 7.015445 7.899753 46 H 4.904782 7.478061 10.168787 4.045840 6.162208 47 H 6.771400 10.836563 14.517377 8.493473 9.611058 48 H 7.113952 9.933484 12.431683 6.285168 8.261828 6 7 8 9 10 6 N 0.000000 7 N 5.093903 0.000000 8 N 6.965417 2.252685 0.000000 9 N 7.608587 10.732808 12.733519 0.000000 10 C 3.231047 2.969150 4.488062 10.391013 0.000000 11 C 2.494444 4.447382 5.929842 10.046223 1.559950 12 C 3.587440 2.425713 3.605245 10.452556 1.545801 13 C 4.669507 3.409316 4.386253 11.830023 1.533406 14 C 3.018678 5.376515 7.009946 10.085383 2.550058 15 C 1.298410 4.884401 6.488626 8.867694 2.553583 16 C 5.519628 4.296042 4.660126 12.929251 2.574570 17 C 5.495455 3.688780 4.700490 12.221552 2.546878 18 C 1.376538 5.988230 7.756380 6.861724 4.435866 19 C 6.849069 5.215033 5.202913 14.224262 3.864196 20 C 6.830160 4.713699 5.236703 13.573421 3.841978 21 C 6.059572 2.196955 1.323589 12.315449 3.594882 22 C 2.313969 6.459808 7.932383 7.769689 4.804954 23 C 7.391219 5.364016 5.450410 14.494114 4.329288 24 C 2.453236 6.715240 8.616340 5.392293 5.549730 25 C 6.403365 1.322766 1.352570 11.779555 4.116814 26 C 3.743585 7.843509 9.629022 4.830630 6.819535 27 C 2.828323 6.593689 8.677040 4.831219 5.637073 28 C 4.877517 8.717861 10.571971 3.509223 7.924450 29 C 4.213423 7.607671 9.709081 3.509459 6.928492 30 C 5.069993 8.616346 10.613030 2.590976 7.976522 31 C 6.464283 9.754773 11.758667 1.162664 9.295784 32 H 3.327766 4.959192 6.082601 10.933764 2.142261 33 H 2.973560 2.730987 4.162072 9.481277 2.159816 34 H 4.068100 3.300851 3.916560 11.132608 2.193591 35 H 2.788827 5.287429 7.161707 9.302554 2.828848 36 H 4.057081 5.499169 6.959203 11.051035 2.764491 37 H 3.250385 6.381113 7.969319 10.119454 3.498868 38 H 3.789010 1.921085 4.050874 9.739688 1.932029 39 H 5.268675 3.537897 4.939540 11.520565 2.709161 40 H 7.581056 6.051628 5.758116 15.063385 4.726865 41 H 7.571776 5.289400 5.822688 13.982355 4.712032 42 H 6.410672 3.226026 2.152659 12.919701 4.004134 43 H 3.358020 7.318661 8.674538 7.741226 5.824112 44 H 7.106081 2.102384 2.149528 11.945321 4.950610 45 H 4.108469 8.207077 9.827643 5.631446 7.095059 46 H 2.446467 5.911071 8.072872 5.650422 4.878990 47 H 5.844313 9.637612 11.410569 3.492107 8.893785 48 H 4.842074 7.792502 9.957162 3.492741 7.270048 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523997 2.526585 0.000000 14 C 1.529562 3.901769 3.066588 0.000000 15 C 1.504677 2.906209 3.870959 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813322 4.486578 17 C 3.570430 3.635352 1.396259 3.628686 4.915856 18 C 3.672386 4.450100 5.905618 4.275573 2.218706 19 C 4.435432 4.400204 2.450312 4.832632 5.824598 20 C 4.744329 4.800105 2.441085 4.681992 6.168761 21 C 4.896137 2.530894 3.609390 6.111045 5.431434 22 C 3.910861 4.571906 6.187062 4.756953 2.436324 23 C 5.069577 5.082636 2.795977 5.174541 6.526062 24 C 4.938479 5.579443 7.045120 5.325960 3.582492 25 C 5.634062 3.474975 4.213485 6.560472 6.142902 26 C 6.169029 6.680384 8.326405 6.619371 4.728363 27 C 5.218734 5.879466 7.078537 5.346593 4.120672 28 C 7.360457 7.819923 9.434210 7.689460 5.975600 29 C 6.581109 7.145215 8.348405 6.620382 5.505804 30 C 7.542310 8.028213 9.449026 7.694492 6.305354 31 C 8.916467 9.353609 10.749564 8.998804 7.715509 32 H 1.094338 2.812368 2.633432 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149497 2.579424 34 H 2.762770 1.089946 2.829964 4.230684 3.124631 35 H 2.165285 4.185059 3.537841 1.091004 2.743843 36 H 2.170604 4.234953 2.692031 1.092993 3.440920 37 H 2.162965 4.699324 4.008157 1.093023 2.718731 38 H 3.220058 2.409687 2.726983 3.781578 3.745979 39 H 3.762056 3.869203 2.130365 3.645986 4.943623 40 H 5.145075 5.084907 3.426300 5.607252 6.464687 41 H 5.629096 5.707679 3.426359 5.391069 7.026979 42 H 5.086414 2.870324 3.919295 6.387179 5.615926 43 H 4.944806 5.449397 7.188717 5.797081 3.496164 44 H 6.481070 4.457976 5.010578 7.275202 6.979238 45 H 6.356977 6.821695 8.582011 6.943413 4.859584 46 H 4.565264 5.319984 6.249236 4.562473 3.713308 47 H 8.300213 8.702499 10.410439 8.674005 6.872180 48 H 7.043973 7.603703 8.609324 6.935417 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640215 6.814404 0.000000 19 C 1.384617 2.782722 7.998789 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745311 4.286205 6.826629 4.501879 4.967772 22 C 6.654429 7.289129 1.372956 8.007536 8.555845 23 C 2.367540 2.385234 8.645125 1.386525 1.385663 24 C 7.917268 7.797272 1.469653 9.267148 9.165167 25 C 4.877490 4.314633 7.252761 5.542821 5.040398 26 C 9.117273 9.143808 2.509710 10.483648 10.510455 27 C 8.134083 7.595438 2.481104 9.431176 8.962644 28 C 10.316576 10.141579 3.778456 11.674570 11.520311 29 C 9.455141 8.764249 3.760558 10.735264 10.121038 30 C 10.473508 9.976808 4.270777 11.794326 11.348972 31 C 11.820119 11.195755 5.699069 13.126233 12.557840 32 H 2.736685 3.856292 4.305575 3.967602 4.823027 33 H 4.135622 4.487362 3.629037 5.466150 5.742805 34 H 2.891524 4.123742 4.787571 4.167547 5.117434 35 H 4.547946 3.839385 4.089607 5.566161 4.988418 36 H 3.346848 3.002573 5.342226 4.128419 3.842496 37 H 4.527251 4.630622 4.294408 5.488900 5.574102 38 H 4.015301 2.893614 4.928908 5.068979 4.213257 39 H 3.351925 1.084164 6.606340 3.866825 2.148123 40 H 2.152413 3.866108 8.650619 1.083441 3.410892 41 H 3.842252 2.165456 8.917684 3.400460 1.084122 42 H 3.676845 4.781617 7.099906 4.361789 5.342928 43 H 7.572995 8.328505 2.219779 8.915410 9.581950 44 H 5.763341 4.862443 7.957150 6.323675 5.493015 45 H 9.229161 9.525484 2.744171 10.600340 10.868299 46 H 7.384948 6.650386 2.668779 8.634361 8.002557 47 H 11.240540 11.164841 4.653911 12.608452 12.543368 48 H 9.804650 8.857516 4.628133 11.028454 10.178962 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039592 8.845015 0.000000 24 C 7.829693 2.537068 9.800789 0.000000 25 C 2.089270 7.654263 5.589881 7.957378 0.000000 26 C 8.832698 3.023196 11.093405 1.402932 9.030897 27 C 8.048049 3.775624 9.772359 1.402361 7.829831 28 C 9.883763 4.406605 12.200203 2.424394 9.869790 29 C 9.186518 4.956929 11.007038 2.425275 8.779024 30 C 10.049002 5.215254 12.166258 2.801318 9.759044 31 C 11.281127 6.619915 13.437598 4.229629 10.842890 32 H 4.931900 4.210319 4.841210 5.685561 6.023752 33 H 3.201053 3.814149 6.125387 4.663140 3.870509 34 H 2.644232 4.596520 5.107454 6.057438 4.134353 35 H 6.395109 4.866672 5.723210 4.890102 6.515691 36 H 6.130175 5.780594 4.312050 6.390232 6.560775 37 H 6.992293 4.638657 5.929236 5.349190 7.579695 38 H 3.676264 5.656367 5.115775 5.627236 3.138912 39 H 4.673736 7.271870 3.372220 7.420029 4.258727 40 H 5.013408 8.509000 2.162167 9.982619 6.291860 41 H 5.752743 9.428332 2.144645 9.837150 5.505418 42 H 1.081205 6.933278 5.137655 8.217626 3.149054 43 H 7.602550 1.080620 9.816412 2.947109 8.460643 44 H 3.135040 8.473507 6.176476 8.521556 1.081467 45 H 8.943883 2.725097 11.329530 2.165031 9.367206 46 H 7.484529 4.041590 8.876830 2.146438 7.167223 47 H 10.711846 5.065639 13.185147 3.407463 10.756015 48 H 9.547073 5.899341 11.167879 3.408633 8.921675 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137017 8.074142 7.515973 8.388972 33 H 5.702543 5.026103 6.817255 6.260449 7.062988 34 H 7.053656 6.556083 8.283156 7.862577 8.645954 35 H 6.244952 4.653492 7.180714 5.842676 7.012827 36 H 7.699538 6.337414 8.754567 7.578567 8.706195 37 H 6.537518 5.502320 7.626144 6.755764 7.725534 38 H 6.922921 5.327673 7.787149 6.403606 7.564825 39 H 8.795926 7.039962 9.685874 8.116402 9.387826 40 H 11.140780 10.254038 12.380413 11.585570 12.589369 41 H 11.208727 9.502861 12.145381 10.583465 11.865326 42 H 9.153991 8.592659 10.284779 9.786862 10.578140 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592732 8.247155 10.320242 9.076962 10.086971 45 H 1.084895 3.404091 2.129714 3.873942 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788822 0.000000 33 H 8.383339 3.255795 0.000000 34 H 10.010205 2.600607 1.779354 0.000000 35 H 8.253053 3.058782 4.262418 4.742007 0.000000 36 H 9.983771 2.497201 4.715114 4.522247 1.776199 37 H 9.031768 2.474097 4.856214 4.871227 1.774236 38 H 8.735695 4.031688 2.595634 3.460936 3.485605 39 H 10.538133 4.316440 4.524813 4.583166 3.536987 40 H 13.947942 4.492471 6.144169 4.647935 6.436397 41 H 13.011153 5.802998 6.595907 6.117645 5.550401 42 H 11.856118 4.892680 3.584186 2.543372 6.828179 43 H 6.630470 5.142546 4.653820 5.377281 5.923118 44 H 11.075044 6.955242 4.764891 5.186569 7.110791 45 H 4.579411 6.841223 5.856295 7.034269 6.728339 46 H 4.595253 5.568597 4.593337 6.087365 3.763423 47 H 2.674679 8.952489 7.678773 9.101150 8.210790 48 H 2.674657 8.044195 6.785353 8.413067 6.041900 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982998 4.816800 0.000000 39 H 3.162440 4.703823 2.407403 0.000000 40 H 4.931184 6.133234 6.047600 4.950175 0.000000 41 H 4.514494 6.282100 4.762329 2.498998 4.299214 42 H 6.394134 7.165914 4.506786 5.344402 4.653155 43 H 6.815881 5.598972 6.650953 8.332518 9.348870 44 H 7.244244 8.325868 3.662454 4.640428 7.107591 45 H 8.027118 6.782329 7.417426 9.289692 11.168858 46 H 5.484277 4.850987 4.469616 6.040023 9.508686 47 H 9.750144 8.557800 8.798267 10.735748 13.276497 48 H 7.809698 7.143668 6.524938 8.104728 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.473566 7.597256 0.000000 44 H 5.767285 4.166341 9.282182 0.000000 45 H 11.639317 9.143392 2.246279 10.010432 0.000000 46 H 8.494860 8.088792 4.796007 7.561344 4.296997 47 H 13.190801 11.066238 4.697558 11.211951 2.451820 48 H 10.536356 10.233455 6.345079 9.105773 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760342 0.0623239 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3861107278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2910 1149. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000002903 -0.000001968 2 9 0.000000301 -0.000002231 -0.000000690 3 9 -0.000000222 0.000001159 -0.000000234 4 8 -0.000000339 0.000001429 0.000000593 5 7 0.000000122 -0.000000970 0.000002650 6 7 0.000000009 -0.000000009 -0.000001219 7 7 -0.000000575 0.000000338 0.000003705 8 7 -0.000000051 -0.000000955 0.000004774 9 7 -0.000000357 0.000002445 0.000000066 10 6 0.000000009 -0.000000094 0.000000052 11 6 0.000000102 -0.000000218 -0.000001655 12 6 0.000000069 -0.000001397 0.000001258 13 6 0.000000070 0.000000339 0.000000173 14 6 0.000000015 0.000001062 -0.000002508 15 6 0.000000201 -0.000001076 -0.000001633 16 6 0.000000339 -0.000000742 -0.000000440 17 6 -0.000000183 0.000001758 0.000000344 18 6 0.000000388 -0.000001192 -0.000001286 19 6 -0.000000161 -0.000000561 -0.000000669 20 6 -0.000000238 0.000002078 0.000000202 21 6 0.000000066 -0.000002009 0.000003523 22 6 0.000000333 -0.000002536 -0.000001720 23 6 0.000000039 0.000000870 0.000000090 24 6 0.000000074 -0.000000345 -0.000001137 25 6 -0.000000223 0.000000211 0.000004486 26 6 0.000000129 -0.000001148 -0.000001237 27 6 -0.000000176 0.000001164 -0.000000420 28 6 0.000000097 -0.000000388 -0.000001085 29 6 -0.000000120 0.000002004 -0.000000475 30 6 -0.000000164 0.000001077 -0.000000328 31 6 -0.000000021 0.000001948 -0.000000462 32 1 0.000000208 -0.000001331 -0.000001958 33 1 0.000000088 -0.000001404 0.000001329 34 1 0.000000219 -0.000002395 0.000000861 35 1 -0.000000090 0.000001925 -0.000002268 36 1 -0.000000039 0.000001395 -0.000002719 37 1 0.000000184 0.000000646 -0.000003822 38 1 -0.000000253 0.000001302 0.000001665 39 1 -0.000000382 0.000002660 0.000000552 40 1 0.000000268 -0.000001460 -0.000000738 41 1 -0.000000371 0.000003202 0.000000532 42 1 0.000000156 -0.000002943 0.000003201 43 1 0.000000548 -0.000003446 -0.000001827 44 1 -0.000000488 0.000001064 0.000005640 45 1 0.000000255 -0.000002344 -0.000001440 46 1 -0.000000213 0.000001913 -0.000000661 47 1 0.000000179 -0.000001058 -0.000000997 48 1 -0.000000357 0.000003165 -0.000000098 ------------------------------------------------------------------- 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 0.000000262 RMS 0.000000061 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= -4.32D-11 DEPred=-9.86D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00058 0.00189 0.00275 0.00330 0.00473 Eigenvalues --- 0.00546 0.00994 0.01242 0.01482 0.01555 Eigenvalues --- 0.01762 0.01806 0.01940 0.01964 0.02070 Eigenvalues --- 0.02122 0.02145 0.02151 0.02172 0.02192 Eigenvalues --- 0.02201 0.02205 0.02220 0.02233 0.02242 Eigenvalues --- 0.02267 0.02272 0.02277 0.02290 0.02476 Eigenvalues --- 0.02520 0.02857 0.02973 0.03824 0.04684 Eigenvalues --- 0.04839 0.04947 0.05421 0.05463 0.05617 Eigenvalues --- 0.05697 0.05886 0.06148 0.06412 0.07070 Eigenvalues --- 0.07096 0.08118 0.08920 0.09287 0.12147 Eigenvalues --- 0.13225 0.14299 0.14841 0.15381 0.15970 Eigenvalues --- 0.16000 0.16004 0.16007 0.16012 0.16031 Eigenvalues --- 0.16050 0.16106 0.16169 0.16549 0.16779 Eigenvalues --- 0.17655 0.18517 0.20122 0.21684 0.21929 Eigenvalues --- 0.22468 0.22783 0.23276 0.23659 0.24037 Eigenvalues --- 0.24163 0.24289 0.24577 0.24842 0.24946 Eigenvalues --- 0.25026 0.25151 0.25892 0.26618 0.26829 Eigenvalues --- 0.27696 0.28449 0.29456 0.29833 0.30967 Eigenvalues --- 0.32104 0.33023 0.33883 0.34437 0.34464 Eigenvalues --- 0.34522 0.34542 0.34814 0.35196 0.35307 Eigenvalues --- 0.35405 0.35435 0.35464 0.35514 0.35555 Eigenvalues --- 0.35598 0.35662 0.35868 0.35983 0.36397 Eigenvalues --- 0.36519 0.40979 0.42007 0.42443 0.42679 Eigenvalues --- 0.42859 0.43544 0.45030 0.45450 0.46011 Eigenvalues --- 0.46490 0.47009 0.47569 0.47643 0.47726 Eigenvalues --- 0.48608 0.48903 0.49950 0.50135 0.52435 Eigenvalues --- 0.53217 0.54465 0.55962 0.57215 0.61590 Eigenvalues --- 0.63628 0.65288 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.99239671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.82536733D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65398 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 -0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 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-0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000537 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-2.846630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701287 2.561144 2 9 0 -3.564270 -1.136518 1.728052 3 9 0 -6.998711 -1.092954 -1.444042 4 8 0 -0.864833 0.296895 -1.249670 5 7 0 -2.135998 2.031919 0.742807 6 7 0 1.551050 -1.019868 0.226894 7 7 0 -1.833976 2.740183 -0.365548 8 7 0 -3.515793 3.729782 0.759963 9 7 0 8.659817 0.910649 -1.678130 10 6 0 -1.554989 -0.206830 -0.135062 11 6 0 -0.884047 -1.560019 0.255009 12 6 0 -1.434346 0.798747 1.032739 13 6 0 -3.029968 -0.450551 -0.476194 14 6 0 -0.801532 -2.504303 -0.945440 15 6 0 0.479767 -1.381639 0.865128 16 6 0 -3.962329 -0.899179 0.459731 17 6 0 -3.507843 -0.231921 -1.769785 18 6 0 2.651008 -0.965497 1.052722 19 6 0 -5.296972 -1.122598 0.166514 20 6 0 -4.838925 -0.442236 -2.115250 21 6 0 -3.140237 2.632389 1.397594 22 6 0 2.402192 -1.304202 2.359772 23 6 0 -5.712404 -0.884567 -1.134719 24 6 0 3.947881 -0.566659 0.487983 25 6 0 -2.691293 3.746097 -0.312128 26 6 0 5.110715 -0.517498 1.271321 27 6 0 4.033982 -0.224243 -0.869204 28 6 0 6.322856 -0.138614 0.720266 29 6 0 5.241263 0.156158 -1.432084 30 6 0 6.395129 0.201169 -0.638426 31 6 0 7.643551 0.592300 -1.211604 32 1 0 -1.525276 -2.012119 1.017902 33 1 0 -0.377211 1.029848 1.187160 34 1 0 -1.850580 0.392132 1.954366 35 1 0 -0.146637 -2.086612 -1.711558 36 1 0 -1.792529 -2.664889 -1.377610 37 1 0 -0.401258 -3.472247 -0.633088 38 1 0 -1.066714 1.250739 -1.305454 39 1 0 -2.801727 0.105971 -2.519879 40 1 0 -5.983996 -1.469770 0.928953 41 1 0 -5.197460 -0.269394 -3.123664 42 1 0 -3.552901 2.246222 2.319326 43 1 0 3.084807 -1.343992 3.196546 44 1 0 -2.712704 4.514218 -1.073117 45 1 0 5.075810 -0.778232 2.323840 46 1 0 3.135908 -0.260915 -1.475284 47 1 0 7.215851 -0.104462 1.335061 48 1 0 5.296813 0.419213 -2.483081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596176 4.267137 6.292370 0.000000 5 N 5.057267 3.612431 6.180058 2.931916 0.000000 6 N 2.560017 5.332315 8.711819 3.122594 4.813927 7 N 5.913755 4.733485 6.521548 2.773187 1.349557 8 N 7.137461 4.961897 6.344063 4.780264 2.187891 9 N 9.346041 12.853842 15.787929 9.554016 11.120602 10 C 3.849536 2.893566 5.668576 1.404423 2.473908 11 C 2.830276 3.087523 6.363493 2.390096 3.835016 12 C 3.655191 2.960623 6.377707 2.405326 1.448134 13 C 5.008281 2.369542 4.135255 2.417592 2.906510 14 C 3.917939 4.080578 6.375385 2.818381 5.020785 15 C 1.747005 4.142337 7.832192 3.016255 4.302275 16 C 5.222215 1.350340 3.589083 3.734585 3.465105 17 C 6.249063 3.613356 3.610214 2.745117 3.649664 18 C 2.535363 6.254199 9.968308 4.388141 5.656499 19 C 6.530155 2.332563 2.343221 4.864607 4.502760 20 C 7.395760 4.108252 2.353429 4.133879 4.647122 21 C 5.939161 3.807054 6.069671 4.200000 1.340823 22 C 1.710497 6.002154 10.143500 5.124941 5.859986 23 C 7.489831 3.587954 1.339288 4.990792 4.982135 24 C 3.975881 7.635111 11.128233 5.189159 6.620508 25 C 7.055261 5.363241 6.576587 4.013968 2.087977 26 C 4.698417 8.709027 12.423467 6.536497 7.700240 27 C 4.972844 8.081548 11.081761 4.941126 6.764429 28 C 6.072907 9.988328 13.529935 7.465466 8.732922 29 C 6.289796 9.444304 12.303552 6.110441 7.916604 30 C 6.761411 10.323723 13.480309 7.286277 8.834001 31 C 8.185731 11.715188 14.740758 8.513595 10.076299 32 H 2.767322 2.329911 6.071617 3.302971 4.099135 33 H 3.258683 3.891406 7.434633 2.590972 2.072421 34 H 3.393671 2.307536 6.344913 3.353597 2.058699 35 H 4.382874 4.941033 6.928913 2.531847 5.190738 36 H 4.786449 3.888460 5.438725 3.106309 5.164702 37 H 3.829663 4.586420 7.060104 3.847272 5.932811 38 H 5.193060 4.597710 6.379710 0.976569 2.439053 39 H 6.457739 4.491120 4.495500 2.324101 3.846763 40 H 6.933482 2.569960 2.608207 5.837237 5.206109 41 H 8.351492 5.192143 2.596899 4.754387 5.442259 42 H 5.844818 3.434045 6.098086 4.874763 2.130481 43 H 2.445335 6.812470 11.102946 6.169360 6.683893 44 H 7.989694 6.364159 7.067378 4.607778 3.129214 45 H 4.428917 8.668005 12.652669 7.015490 7.899797 46 H 4.904778 7.477995 10.168764 4.045736 6.161980 47 H 6.771402 10.836540 14.517380 8.493490 9.611034 48 H 7.113950 9.933415 12.431660 6.285073 8.261589 6 7 8 9 10 6 N 0.000000 7 N 5.093856 0.000000 8 N 6.965359 2.252685 0.000000 9 N 7.608585 10.732648 12.733313 0.000000 10 C 3.231025 2.969148 4.488065 10.390961 0.000000 11 C 2.494444 4.447380 5.929844 10.046222 1.559949 12 C 3.587385 2.425713 3.605246 10.452437 1.545801 13 C 4.669495 3.409314 4.386262 11.829986 1.533406 14 C 3.018701 5.376509 7.009952 10.085427 2.550058 15 C 1.298410 4.884402 6.488619 8.867692 2.553584 16 C 5.519613 4.296036 4.660130 12.929211 2.574570 17 C 5.495451 3.688782 4.700508 12.221530 2.546878 18 C 1.376538 5.988208 7.756338 6.861724 4.435857 19 C 6.849059 5.215028 5.202920 14.224231 3.864197 20 C 6.830159 4.713700 5.236722 13.573408 3.841978 21 C 6.059512 2.196954 1.323589 12.315264 3.594886 22 C 2.313969 6.459839 7.932397 7.769690 4.804966 23 C 7.391215 5.364013 5.450425 14.494096 4.329288 24 C 2.453235 6.715175 8.616252 5.392293 5.549706 25 C 6.403315 1.322766 1.352570 11.779364 4.116816 26 C 3.743583 7.843504 9.628993 4.830630 6.819533 27 C 2.828321 6.593514 8.676843 4.831220 5.637009 28 C 4.877515 8.717818 10.571900 3.509223 7.924436 29 C 4.213421 7.607476 9.708856 3.509459 6.928425 30 C 5.069991 8.616218 10.612868 2.590976 7.976479 31 C 6.464281 9.754626 11.758479 1.162664 9.295735 32 H 3.327768 4.959194 6.082608 10.933768 2.142261 33 H 2.973489 2.730991 4.162071 9.481138 2.159816 34 H 4.068045 3.300852 3.916560 11.132489 2.193591 35 H 2.788849 5.287419 7.161708 9.302598 2.828847 36 H 4.057099 5.499163 6.959215 11.051077 2.764491 37 H 3.250422 6.381108 7.969325 10.119534 3.498868 38 H 3.788988 1.921082 4.050875 9.739607 1.932029 39 H 5.268676 3.537904 4.939561 11.520548 2.709160 40 H 7.581044 6.051621 5.758119 15.063351 4.726865 41 H 7.571779 5.289403 5.822711 13.982352 4.712032 42 H 6.410610 3.226026 2.152659 12.919515 4.004139 43 H 3.358020 7.318704 8.674563 7.741228 5.824128 44 H 7.106035 2.102384 2.149528 11.945123 4.950610 45 H 4.108467 8.207142 9.827693 5.631446 7.095083 46 H 2.446465 5.910824 8.072615 5.650423 4.878897 47 H 5.844311 9.637605 11.410537 3.492106 8.893783 48 H 4.842072 7.792240 9.956868 3.492742 7.269960 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066597 0.000000 15 C 1.504677 2.906201 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813341 4.486572 17 C 3.570426 3.635355 1.396259 3.628689 4.915857 18 C 3.672386 4.450064 5.905611 4.275583 2.218706 19 C 4.435434 4.400204 2.450312 4.832653 5.824592 20 C 4.744325 4.800108 2.441085 4.681999 6.168761 21 C 4.896139 2.530894 3.609399 6.111052 5.431424 22 C 3.910861 4.571917 6.187065 4.756943 2.436324 23 C 5.069576 5.082637 2.795977 5.174556 6.526059 24 C 4.938478 5.579377 7.045104 5.325982 3.582491 25 C 5.634062 3.474977 4.213487 6.560471 6.142901 26 C 6.169028 6.680362 8.326404 6.619372 4.728362 27 C 5.218733 5.879329 7.078493 5.346652 4.120670 28 C 7.360456 7.819876 9.434200 7.689471 5.975599 29 C 6.581107 7.145070 8.348358 6.620441 5.505801 30 C 7.542309 8.028111 9.448995 7.694528 6.305352 31 C 8.916466 9.353497 10.749529 8.998845 7.715508 32 H 1.094338 2.812376 2.633424 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149488 2.579416 34 H 2.762769 1.089947 2.829964 4.230687 3.124615 35 H 2.165285 4.185051 3.537854 1.091004 2.743844 36 H 2.170605 4.234956 2.692044 1.092993 3.440920 37 H 2.162965 4.699323 4.008164 1.093023 2.718731 38 H 3.220058 2.409688 2.726981 3.781570 3.745990 39 H 3.762050 3.869208 2.130365 3.645980 4.943628 40 H 5.145078 5.084906 3.426300 5.607276 6.464679 41 H 5.629092 5.707683 3.426358 5.391072 7.026980 42 H 5.086418 2.870325 3.919308 6.387191 5.615913 43 H 4.944806 5.449416 7.188723 5.797068 3.496164 44 H 6.481070 4.457977 5.010579 7.275199 6.979240 45 H 6.356976 6.821725 8.582028 6.943389 4.859584 46 H 4.565263 5.319800 6.249173 4.562560 3.713305 47 H 8.300212 8.702476 10.410439 8.674004 6.872180 48 H 7.043972 7.603521 8.609261 6.935496 6.136571 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640201 6.814406 0.000000 19 C 1.384617 2.782722 7.998777 0.000000 20 C 2.758214 1.391172 8.149169 2.424695 0.000000 21 C 3.745316 4.286221 6.826583 4.501888 4.967790 22 C 6.654421 7.289138 1.372956 8.007526 8.555850 23 C 2.367540 2.385234 8.645120 1.386525 1.385663 24 C 7.917246 7.797267 1.469653 9.267131 9.165165 25 C 4.877488 4.314643 7.252732 5.542820 5.040408 26 C 9.117263 9.143818 2.509710 10.483639 10.510464 27 C 8.134040 7.595409 2.481103 9.431143 8.962625 28 C 10.316557 10.141582 3.778455 11.674556 11.520316 29 C 9.455094 8.764217 3.760557 10.735229 10.121017 30 C 10.473474 9.976793 4.270777 11.794300 11.348963 31 C 11.820081 11.195736 5.699069 13.126204 12.557828 32 H 2.736680 3.856278 4.305576 3.967594 4.823012 33 H 4.135621 4.487364 3.628993 5.466149 5.742807 34 H 2.891522 4.123744 4.787527 4.167546 5.117436 35 H 4.547966 3.839397 4.089617 5.566186 4.988437 36 H 3.346878 3.002572 5.342235 4.128451 3.842503 37 H 4.527268 4.630622 4.294425 5.488918 5.574106 38 H 4.015298 2.893613 4.928910 5.068975 4.213255 39 H 3.351925 1.084164 6.606349 3.866825 2.148123 40 H 2.152413 3.866108 8.650602 1.083441 3.410892 41 H 3.842252 2.165456 8.917691 3.400460 1.084122 42 H 3.676856 4.781637 7.099853 4.361804 5.342951 43 H 7.572988 8.328516 2.219779 8.915399 9.581955 44 H 5.763337 4.862451 7.957127 6.323672 5.493023 45 H 9.229165 9.525509 2.744170 10.600342 10.868320 46 H 7.384892 6.650338 2.668778 8.634319 8.002524 47 H 11.240529 11.164852 4.653911 12.608444 12.543379 48 H 9.804591 8.857468 4.628132 11.028410 10.178928 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039606 8.845011 0.000000 24 C 7.829605 2.537069 9.800781 0.000000 25 C 2.089270 7.654290 5.589885 7.957303 0.000000 26 C 8.832663 3.023198 11.093406 1.402932 9.030885 27 C 8.047866 3.775623 9.772337 1.402361 7.829640 28 C 9.883691 4.406607 12.200200 2.424394 9.869736 29 C 9.186313 4.956929 11.007013 2.425275 8.778805 30 C 10.048851 5.215255 12.166243 2.801318 9.758896 31 C 11.280956 6.619916 13.437581 4.229629 10.842716 32 H 4.931908 4.210316 4.841197 5.685562 6.023756 33 H 3.201051 3.814169 6.125388 4.663057 3.870511 34 H 2.644232 4.596516 5.107454 6.057368 4.134354 35 H 6.395110 4.866664 5.723234 4.890124 6.515687 36 H 6.130190 5.780586 4.312072 6.390251 6.560776 37 H 6.992299 4.638637 5.929249 5.349229 7.579695 38 H 3.676265 5.656404 5.115772 5.627211 3.138911 39 H 4.673754 7.271887 3.372220 7.420032 4.258742 40 H 5.013412 8.508984 2.162167 9.982597 6.291856 41 H 5.752763 9.428340 2.144646 9.837154 5.505431 42 H 1.081205 6.933272 5.137676 8.217532 3.149054 43 H 7.602566 1.080620 9.816407 2.947110 8.460682 44 H 3.135041 8.473540 6.176477 8.521486 1.081467 45 H 8.943919 2.725100 11.329541 2.165031 9.367272 46 H 7.484292 4.041588 8.876798 2.146437 7.166962 47 H 10.711807 5.065642 13.185149 3.407462 10.756000 48 H 9.546811 5.899340 11.167846 3.408633 8.921381 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137021 8.074143 7.515977 8.388974 33 H 5.702516 5.025934 6.817198 6.260274 7.062866 34 H 7.053623 6.555954 8.283100 7.862440 8.645852 35 H 6.244953 4.653554 7.180724 5.842738 7.012864 36 H 7.699539 6.337465 8.754577 7.578621 8.706229 37 H 6.537519 5.502421 7.626164 6.755869 7.725600 38 H 6.922936 5.327569 7.787142 6.403492 7.564762 39 H 8.795945 7.039936 9.685885 8.116373 9.387816 40 H 11.140765 10.254004 12.380393 11.585533 12.589339 41 H 11.208742 9.502850 12.145393 10.583453 11.865326 42 H 9.153944 8.592480 10.284697 9.786662 10.577988 43 H 2.914427 4.322626 4.250866 5.322121 5.296486 44 H 9.592728 8.246962 10.320194 9.076736 10.086822 45 H 1.084895 3.404091 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383206 3.255805 0.000000 34 H 10.010093 2.600617 1.779354 0.000000 35 H 8.253094 3.058782 4.262400 4.742003 0.000000 36 H 9.983809 2.497201 4.715109 4.522258 1.776199 37 H 9.031843 2.474097 4.856206 4.871229 1.774236 38 H 8.735620 4.031688 2.595637 3.460936 3.485595 39 H 10.538118 4.316426 4.524817 4.583169 3.536991 40 H 13.947909 4.492465 6.144168 4.647933 6.436424 41 H 13.011151 5.802982 6.595910 6.117648 5.550417 42 H 11.855946 4.892692 3.584183 2.543373 6.828184 43 H 6.630472 5.142543 4.653850 5.377284 5.923107 44 H 11.074865 6.955245 4.764894 5.186570 7.110785 45 H 4.579412 6.841220 5.856333 7.034283 6.728317 46 H 4.595253 5.568602 4.593112 6.087202 3.763522 47 H 2.674679 8.952489 7.678745 9.101116 8.210788 48 H 2.674657 8.044201 6.785138 8.412901 6.041983 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982984 4.816794 0.000000 39 H 3.162423 4.703815 2.407405 0.000000 40 H 4.931221 6.133257 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762327 2.498998 4.299214 42 H 6.394158 7.165925 4.506788 5.344421 4.653167 43 H 6.815870 5.598948 6.650997 8.332538 9.348850 44 H 7.244241 8.325865 3.662453 4.640441 7.107584 45 H 8.027097 6.782287 7.417485 9.289726 11.168852 46 H 5.484352 4.851133 4.469448 6.039974 9.508645 47 H 9.750143 8.557800 8.798282 10.735768 13.276482 48 H 7.809771 7.143805 6.524777 8.104680 11.935950 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473574 7.597257 0.000000 44 H 5.767296 4.166341 9.282230 0.000000 45 H 11.639342 9.143412 2.246285 10.010509 0.000000 46 H 8.494836 8.088569 4.796005 7.561078 4.296996 47 H 13.190820 11.066187 4.697562 11.211946 2.451821 48 H 10.536332 10.233206 6.345079 9.105461 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760328 0.0623247 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3879214007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 0.000003 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000557 -0.000002935 -0.000001810 2 9 0.000000354 -0.000002246 -0.000000634 3 9 -0.000000053 0.000001182 -0.000000185 4 8 -0.000000233 0.000001420 0.000000630 5 7 -0.000000066 -0.000000931 0.000002575 6 7 0.000000065 -0.000000244 -0.000001358 7 7 -0.000000261 0.000000301 0.000003540 8 7 -0.000000305 -0.000001171 0.000004991 9 7 -0.000000224 0.000002458 -0.000000058 10 6 -0.000000066 0.000000161 0.000000016 11 6 0.000000181 -0.000000449 -0.000001592 12 6 0.000000089 -0.000001344 0.000001300 13 6 0.000000057 0.000000276 0.000000189 14 6 0.000000034 0.000001078 -0.000002614 15 6 0.000000131 -0.000000919 -0.000001610 16 6 0.000000127 -0.000000757 -0.000000586 17 6 -0.000000279 0.000001769 0.000000257 18 6 0.000000305 -0.000001017 -0.000001283 19 6 0.000000051 -0.000000579 -0.000000496 20 6 -0.000000150 0.000002106 0.000000239 21 6 -0.000000027 -0.000001809 0.000003616 22 6 0.000000326 -0.000002520 -0.000001731 23 6 -0.000000242 0.000000826 -0.000000037 24 6 0.000000051 -0.000000299 -0.000001138 25 6 -0.000000054 0.000000047 0.000004603 26 6 0.000000222 -0.000001131 -0.000001121 27 6 -0.000000105 0.000001183 -0.000000591 28 6 0.000000198 -0.000000349 -0.000001023 29 6 -0.000000161 0.000001955 -0.000000467 30 6 -0.000000093 0.000001123 -0.000000468 31 6 -0.000000350 0.000001841 -0.000000185 32 1 0.000000237 -0.000001275 -0.000001971 33 1 0.000000084 -0.000001422 0.000001317 34 1 0.000000252 -0.000002346 0.000000765 35 1 -0.000000111 0.000001902 -0.000002242 36 1 -0.000000022 0.000001421 -0.000002704 37 1 0.000000150 0.000000659 -0.000003795 38 1 -0.000000250 0.000001356 0.000001675 39 1 -0.000000379 0.000002688 0.000000599 40 1 0.000000224 -0.000001476 -0.000000776 41 1 -0.000000411 0.000003204 0.000000503 42 1 0.000000184 -0.000002936 0.000003126 43 1 0.000000511 -0.000003456 -0.000001855 44 1 -0.000000463 0.000001054 0.000005618 45 1 0.000000309 -0.000002330 -0.000001483 46 1 -0.000000196 0.000001847 -0.000000642 47 1 0.000000159 -0.000001055 -0.000000999 48 1 -0.000000358 0.000003139 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000050 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= 2.46D-11 DEPred=-2.85D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00042 0.00166 0.00264 0.00346 0.00467 Eigenvalues --- 0.00553 0.00995 0.01242 0.01488 0.01559 Eigenvalues --- 0.01751 0.01810 0.01941 0.01970 0.02072 Eigenvalues --- 0.02127 0.02148 0.02153 0.02172 0.02193 Eigenvalues --- 0.02202 0.02205 0.02222 0.02235 0.02242 Eigenvalues --- 0.02268 0.02276 0.02277 0.02292 0.02477 Eigenvalues --- 0.02520 0.02875 0.03010 0.03823 0.04769 Eigenvalues --- 0.04915 0.04974 0.05425 0.05481 0.05617 Eigenvalues --- 0.05700 0.05904 0.06198 0.06465 0.07043 Eigenvalues --- 0.07124 0.08121 0.08960 0.09288 0.12217 Eigenvalues --- 0.13192 0.14569 0.15074 0.15422 0.15968 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16037 Eigenvalues --- 0.16053 0.16113 0.16166 0.16578 0.16780 Eigenvalues --- 0.17682 0.18568 0.20360 0.21683 0.21939 Eigenvalues --- 0.22471 0.22782 0.23284 0.23779 0.24018 Eigenvalues --- 0.24124 0.24282 0.24588 0.24851 0.24948 Eigenvalues --- 0.25031 0.25181 0.25903 0.26621 0.26906 Eigenvalues --- 0.27866 0.28447 0.29461 0.29886 0.31024 Eigenvalues --- 0.32139 0.33061 0.33909 0.34438 0.34472 Eigenvalues --- 0.34525 0.34554 0.34830 0.35200 0.35313 Eigenvalues --- 0.35405 0.35435 0.35465 0.35527 0.35557 Eigenvalues --- 0.35603 0.35680 0.35868 0.35995 0.36443 Eigenvalues --- 0.36583 0.40989 0.42011 0.42435 0.42770 Eigenvalues --- 0.42889 0.43800 0.45035 0.45463 0.46119 Eigenvalues --- 0.46577 0.47053 0.47568 0.47650 0.47737 Eigenvalues --- 0.48593 0.48931 0.50142 0.50274 0.52472 Eigenvalues --- 0.53199 0.54461 0.55955 0.57228 0.61683 Eigenvalues --- 0.63669 0.65243 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.53978061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37066 0.62934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65398 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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-3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.436650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701259 2.561141 2 9 0 -3.564273 -1.136542 1.728039 3 9 0 -6.998703 -1.092964 -1.444068 4 8 0 -0.864834 0.296923 -1.249655 5 7 0 -2.136020 2.031917 0.742834 6 7 0 1.551055 -1.019861 0.226886 7 7 0 -1.833999 2.740195 -0.365512 8 7 0 -3.515826 3.729770 0.760005 9 7 0 8.659842 0.910581 -1.678145 10 6 0 -1.554992 -0.206818 -0.135056 11 6 0 -0.884043 -1.560007 0.255003 12 6 0 -1.434359 0.798747 1.032756 13 6 0 -3.029968 -0.450545 -0.476197 14 6 0 -0.801524 -2.504281 -0.945454 15 6 0 0.479771 -1.381625 0.865122 16 6 0 -3.962329 -0.899190 0.459720 17 6 0 -3.507839 -0.231902 -1.769787 18 6 0 2.651012 -0.965483 1.052716 19 6 0 -5.296970 -1.122616 0.166495 20 6 0 -4.838919 -0.442223 -2.115259 21 6 0 -3.140264 2.632373 1.397626 22 6 0 2.402193 -1.304175 2.359768 23 6 0 -5.712398 -0.884571 -1.134737 24 6 0 3.947887 -0.566657 0.487975 25 6 0 -2.691324 3.746103 -0.312084 26 6 0 5.110706 -0.517429 1.271331 27 6 0 4.034009 -0.224323 -0.869230 28 6 0 6.322852 -0.138561 0.720275 29 6 0 5.241294 0.156060 -1.432113 30 6 0 6.395145 0.201136 -0.638437 31 6 0 7.643572 0.592248 -1.211617 32 1 0 -1.525269 -2.012117 1.017893 33 1 0 -0.377228 1.029853 1.187183 34 1 0 -1.850594 0.392119 1.954378 35 1 0 -0.146635 -2.086579 -1.711570 36 1 0 -1.792521 -2.664871 -1.377623 37 1 0 -0.401242 -3.472224 -0.633110 38 1 0 -1.066722 1.250767 -1.305431 39 1 0 -2.801724 0.106003 -2.519874 40 1 0 -5.983994 -1.469802 0.928927 41 1 0 -5.197451 -0.269371 -3.123672 42 1 0 -3.552928 2.246192 2.319351 43 1 0 3.084808 -1.343964 3.196543 44 1 0 -2.712738 4.514232 -1.073064 45 1 0 5.075784 -0.778092 2.323867 46 1 0 3.135946 -0.261045 -1.475325 47 1 0 7.215835 -0.104356 1.335084 48 1 0 5.296860 0.419050 -2.483125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596163 4.267136 6.292370 0.000000 5 N 5.057246 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332322 8.711819 3.122598 4.813946 7 N 5.913735 4.733486 6.521545 2.773188 1.349557 8 N 7.137440 4.961897 6.344062 4.780265 2.187891 9 N 9.346041 12.853863 15.787939 9.554038 11.120664 10 C 3.849526 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655172 2.960623 6.377707 2.405325 1.448134 13 C 5.008276 2.369542 4.135255 2.417591 2.906509 14 C 3.917948 4.080571 6.375379 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249058 3.613355 3.610214 2.745117 3.649662 18 C 2.535363 6.254206 9.968309 4.388139 5.656510 19 C 6.530156 2.332563 2.343221 4.864606 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939141 3.807055 6.069670 4.200000 1.340823 22 C 1.710497 6.002158 10.143501 5.124931 5.859979 23 C 7.489831 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635122 11.128235 5.189164 6.620534 25 C 7.055239 5.363241 6.576585 4.013969 2.087977 26 C 4.698415 8.709027 12.423462 6.536484 7.700228 27 C 4.972846 8.081574 11.081773 4.941162 6.764512 28 C 6.072905 9.988333 13.529933 7.465461 8.732926 29 C 6.289797 9.444331 12.303566 6.110478 7.916691 30 C 6.761410 10.323740 13.480315 7.286293 8.834050 31 C 8.185730 11.715208 14.740766 8.513616 10.076356 32 H 2.767324 2.329909 6.071620 3.302971 4.099132 33 H 3.258659 3.891407 7.434633 2.590971 2.072421 34 H 3.393655 2.307537 6.344913 3.353597 2.058699 35 H 4.382883 4.941026 6.928901 2.531849 5.190739 36 H 4.786456 3.888449 5.438717 3.106317 5.164702 37 H 3.829678 4.586415 7.060100 3.847274 5.932811 38 H 5.193043 4.597710 6.379709 0.976569 2.439054 39 H 6.457733 4.491120 4.495499 2.324101 3.846761 40 H 6.933485 2.569959 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844799 3.434046 6.098086 4.874762 2.130481 43 H 2.445334 6.812474 11.102948 6.169349 6.683883 44 H 7.989673 6.364160 7.067375 4.607779 3.129214 45 H 4.428913 8.667992 12.652657 7.015460 7.899743 46 H 4.904782 7.478032 10.168784 4.045800 6.162104 47 H 6.771400 10.836538 14.517373 8.493476 9.611016 48 H 7.113951 9.933451 12.431681 6.285128 8.261710 6 7 8 9 10 6 N 0.000000 7 N 5.093874 0.000000 8 N 6.965379 2.252685 0.000000 9 N 7.608587 10.732717 12.733394 0.000000 10 C 3.231033 2.969148 4.488065 10.390984 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587403 2.425714 3.605246 10.452483 1.545800 13 C 4.669499 3.409313 4.386261 11.830004 1.533405 14 C 3.018694 5.376511 7.009952 10.085414 2.550058 15 C 1.298410 4.884403 6.488622 8.867694 2.553583 16 C 5.519618 4.296035 4.660130 12.929228 2.574570 17 C 5.495452 3.688779 4.700506 12.221544 2.546877 18 C 1.376538 5.988218 7.756351 6.861724 4.435859 19 C 6.849062 5.215027 5.202920 14.224246 3.864196 20 C 6.830159 4.713697 5.236721 13.573419 3.841977 21 C 6.059531 2.196954 1.323589 12.315334 3.594886 22 C 2.313969 6.459830 7.932389 7.769689 4.804961 23 C 7.391216 5.364011 5.450424 14.494108 4.329288 24 C 2.453236 6.715201 8.616282 5.392293 5.549715 25 C 6.403334 1.322766 1.352570 11.779443 4.116816 26 C 3.743584 7.843488 9.628978 4.830630 6.819526 27 C 2.828323 6.593605 8.676939 4.831220 5.637043 28 C 4.877516 8.717821 10.571904 3.509222 7.924435 29 C 4.213423 7.607574 9.708962 3.509459 6.928459 30 C 5.069993 8.616271 10.612929 2.590976 7.976497 31 C 6.464283 9.754688 11.758551 1.162664 9.295756 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973512 2.730992 4.162071 9.481190 2.159816 34 H 4.068062 3.300852 3.916560 11.132533 2.193591 35 H 2.788844 5.287422 7.161708 9.302587 2.828846 36 H 4.057094 5.499167 6.959215 11.051066 2.764493 37 H 3.250407 6.381110 7.969324 10.119503 3.498868 38 H 3.788998 1.921083 4.050876 9.739646 1.932029 39 H 5.268676 3.537900 4.939559 11.520562 2.709161 40 H 7.581047 6.051620 5.758119 15.063366 4.726864 41 H 7.571777 5.289399 5.822709 13.982361 4.712032 42 H 6.410629 3.226026 2.152659 12.919582 4.004138 43 H 3.358020 7.318692 8.674553 7.741225 5.824122 44 H 7.106053 2.102384 2.149528 11.945209 4.950611 45 H 4.108467 8.207083 9.827628 5.631446 7.095059 46 H 2.446467 5.910963 8.072755 5.650423 4.878951 47 H 5.844312 9.637583 11.410513 3.492106 8.893775 48 H 4.842074 7.792378 9.957017 3.492742 7.270008 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813334 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450075 5.905613 4.275580 2.218706 19 C 4.435433 4.400205 2.450312 4.832645 5.824594 20 C 4.744325 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431427 22 C 3.910861 4.571911 6.187063 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174550 6.526059 24 C 4.938479 5.579399 7.045110 5.325975 3.582492 25 C 5.634062 3.474977 4.213486 6.560472 6.142903 26 C 6.169029 6.680353 8.326398 6.619379 4.728362 27 C 5.218734 5.879394 7.078518 5.346624 4.120672 28 C 7.360457 7.819880 9.434199 7.689474 5.975599 29 C 6.581110 7.145137 8.348384 6.620415 5.505803 30 C 7.542311 8.028149 9.449009 7.694517 6.305354 31 C 8.916468 9.353539 10.749545 8.998833 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149491 2.579418 34 H 2.762769 1.089947 2.829964 4.230686 3.124620 35 H 2.165285 4.185053 3.537848 1.091004 2.743845 36 H 2.170605 4.234957 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008163 1.093023 2.718729 38 H 3.220058 2.409688 2.726980 3.781573 3.745988 39 H 3.762052 3.869207 2.130366 3.645981 4.943626 40 H 5.145076 5.084906 3.426300 5.607268 6.464681 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919307 6.387188 5.615915 43 H 4.944806 5.449409 7.188720 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356975 6.821683 8.582008 6.943410 4.859582 46 H 4.565265 5.319899 6.249212 4.562514 3.713308 47 H 8.300212 8.702463 10.410431 8.674015 6.872179 48 H 7.043974 7.603611 8.609298 6.935458 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745316 4.286220 6.826596 4.501888 4.967788 22 C 6.654422 7.289134 1.372956 8.007528 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917253 7.797269 1.469653 9.267137 9.165166 25 C 4.877487 4.314640 7.252743 5.542820 5.040404 26 C 9.117260 9.143809 2.509709 10.483636 10.510456 27 C 8.134062 7.595428 2.481104 9.431162 8.962640 28 C 10.316559 10.141578 3.778455 11.674557 11.520312 29 C 9.455118 8.764238 3.760558 10.735249 10.121034 30 C 10.473488 9.976802 4.270777 11.794312 11.348969 31 C 11.820097 11.195748 5.699069 13.126217 12.557838 32 H 2.736681 3.856281 4.305576 3.967596 4.823016 33 H 4.135622 4.487363 3.629006 5.466150 5.742806 34 H 2.891523 4.123744 4.787540 4.167548 5.117436 35 H 4.547957 3.839390 4.089617 5.566175 4.988427 36 H 3.346868 3.002574 5.342233 4.128440 3.842501 37 H 4.527264 4.630623 4.294417 5.488914 5.574105 38 H 4.015297 2.893612 4.928911 5.068975 4.213253 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676856 4.781635 7.099866 4.361805 5.342950 43 H 7.572989 8.328512 2.219779 8.915401 9.581953 44 H 5.763336 4.862448 7.957137 6.323671 5.493020 45 H 9.229150 9.525488 2.744169 10.600329 10.868302 46 H 7.384926 6.650371 2.668780 8.634346 8.002550 47 H 11.240524 11.164842 4.653910 12.608439 12.543369 48 H 9.804625 8.857501 4.628133 11.028438 10.178955 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039606 8.845011 0.000000 24 C 7.829633 2.537068 9.800784 0.000000 25 C 2.089270 7.654281 5.589883 7.957331 0.000000 26 C 8.832650 3.023195 11.093401 1.402932 9.030868 27 C 8.047953 3.775624 9.772352 1.402361 7.829738 28 C 9.883696 4.406604 12.200198 2.424394 9.869739 29 C 9.186407 4.956929 11.007030 2.425275 8.778913 30 C 10.048905 5.215253 12.166252 2.801318 9.758956 31 C 11.281019 6.619915 13.437591 4.229629 10.842788 32 H 4.931906 4.210317 4.841200 5.685562 6.023755 33 H 3.201051 3.814160 6.125388 4.663084 3.870511 34 H 2.644231 4.596515 5.107455 6.057390 4.134354 35 H 6.395110 4.866670 5.723223 4.890120 6.515688 36 H 6.130189 5.780589 4.312064 6.390246 6.560778 37 H 6.992298 4.638643 5.929246 5.349213 7.579695 38 H 3.676265 5.656393 5.115771 5.627223 3.138913 39 H 4.673752 7.271881 3.372220 7.420032 4.258739 40 H 5.013413 8.508987 2.162167 9.982604 6.291856 41 H 5.752762 9.428336 2.144646 9.837153 5.505427 42 H 1.081205 6.933268 5.137676 8.217560 3.149055 43 H 7.602557 1.080620 9.816408 2.947109 8.460670 44 H 3.135041 8.473530 6.176475 8.521514 1.081467 45 H 8.943861 2.725095 11.329526 2.165031 9.367206 46 H 7.484419 4.041590 8.876822 2.146438 7.167108 47 H 10.711788 5.065639 13.185142 3.407462 10.755975 48 H 9.546941 5.899340 11.167871 3.408633 8.921534 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806945 6.137020 8.074143 7.515976 8.388974 33 H 5.702506 5.026013 6.817203 6.260353 7.062910 34 H 7.053618 6.556014 8.283106 7.862501 8.645888 35 H 6.244963 4.653527 7.180731 5.842713 7.012855 36 H 7.699546 6.337443 8.754581 7.578600 8.706220 37 H 6.537529 5.502369 7.626166 6.755817 7.725574 38 H 6.922921 5.327628 7.787138 6.403554 7.564792 39 H 8.795934 7.039956 9.685879 8.116395 9.387825 40 H 11.140764 10.254022 12.380396 11.585553 12.589351 41 H 11.208733 9.502862 12.145387 10.583466 11.865330 42 H 9.153934 8.592561 10.284703 9.786750 10.578040 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592710 8.247063 10.320196 9.076850 10.086884 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383256 3.255801 0.000000 34 H 10.010133 2.600614 1.779354 0.000000 35 H 8.253084 3.058782 4.262405 4.742004 0.000000 36 H 9.983799 2.497200 4.715112 4.522255 1.776199 37 H 9.031813 2.474098 4.856207 4.871228 1.774236 38 H 8.735656 4.031688 2.595637 3.460937 3.485597 39 H 10.538130 4.316430 4.524816 4.583169 3.536986 40 H 13.947923 4.492466 6.144168 4.647934 6.436413 41 H 13.011158 5.802986 6.595909 6.117647 5.550408 42 H 11.856006 4.892688 3.584182 2.543371 6.828182 43 H 6.630470 5.142544 4.653839 5.377281 5.923114 44 H 11.074941 6.955244 4.764895 5.186570 7.110787 45 H 4.579412 6.841220 5.856283 7.034247 6.728340 46 H 4.595253 5.568601 4.593229 6.087287 3.763472 47 H 2.674679 8.952490 7.678731 9.101107 8.210802 48 H 2.674657 8.044199 6.785242 8.412981 6.041946 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816796 0.000000 39 H 3.162431 4.703818 2.407403 0.000000 40 H 4.931208 6.133252 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394154 7.165923 4.506788 5.344420 4.653168 43 H 6.815873 5.598954 6.650985 8.332532 9.348855 44 H 7.244245 8.325867 3.662454 4.640438 7.107584 45 H 8.027116 6.782322 7.417443 9.289704 11.168842 46 H 5.484315 4.851051 4.469548 6.040011 9.508671 47 H 9.750154 8.557815 8.798263 10.735756 13.276479 48 H 7.809739 7.143734 6.524867 8.104715 11.935976 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473570 7.597251 0.000000 44 H 5.767292 4.166342 9.282216 0.000000 45 H 11.639323 9.143358 2.246277 10.010440 0.000000 46 H 8.494858 8.088686 4.796007 7.561229 4.296996 47 H 13.190808 11.066170 4.697557 11.211918 2.451822 48 H 10.536355 10.233326 6.345079 9.105627 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760334 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871407067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000394 -0.000002901 -0.000001950 2 9 0.000000295 -0.000002219 -0.000000764 3 9 -0.000000107 0.000001165 -0.000000177 4 8 -0.000000131 0.000001328 0.000000552 5 7 -0.000000045 -0.000001087 0.000002720 6 7 0.000000103 -0.000000247 -0.000001263 7 7 -0.000000122 0.000000227 0.000003421 8 7 -0.000000120 -0.000001158 0.000004746 9 7 -0.000000283 0.000002489 -0.000000047 10 6 -0.000000010 0.000000069 0.000000079 11 6 0.000000175 -0.000000431 -0.000001473 12 6 0.000000071 -0.000001212 0.000001188 13 6 -0.000000110 0.000000305 -0.000000064 14 6 0.000000039 0.000000972 -0.000002690 15 6 0.000000218 -0.000000935 -0.000001486 16 6 0.000000048 -0.000000845 -0.000000301 17 6 -0.000000247 0.000001764 0.000000304 18 6 0.000000117 -0.000000976 -0.000001390 19 6 0.000000219 -0.000000553 -0.000000356 20 6 -0.000000274 0.000002067 0.000000276 21 6 -0.000000000 -0.000001737 0.000003547 22 6 0.000000433 -0.000002574 -0.000001692 23 6 -0.000000141 0.000000915 -0.000000238 24 6 0.000000103 -0.000000314 -0.000001059 25 6 -0.000000412 0.000000185 0.000004922 26 6 0.000000287 -0.000001130 -0.000001145 27 6 -0.000000084 0.000001283 -0.000000819 28 6 0.000000094 -0.000000459 -0.000000819 29 6 -0.000000261 0.000001960 -0.000000395 30 6 -0.000000095 0.000001150 -0.000000588 31 6 -0.000000233 0.000001838 -0.000000200 32 1 0.000000291 -0.000001261 -0.000002000 33 1 0.000000091 -0.000001400 0.000001334 34 1 0.000000238 -0.000002368 0.000000783 35 1 -0.000000096 0.000001926 -0.000002254 36 1 -0.000000009 0.000001447 -0.000002684 37 1 0.000000122 0.000000687 -0.000003795 38 1 -0.000000270 0.000001433 0.000001684 39 1 -0.000000334 0.000002670 0.000000630 40 1 0.000000192 -0.000001482 -0.000000766 41 1 -0.000000423 0.000003196 0.000000494 42 1 0.000000154 -0.000002898 0.000003167 43 1 0.000000501 -0.000003471 -0.000001856 44 1 -0.000000425 0.000000982 0.000005635 45 1 0.000000413 -0.000002349 -0.000001483 46 1 -0.000000178 0.000001855 -0.000000594 47 1 0.000000188 -0.000001077 -0.000000988 48 1 -0.000000373 0.000003177 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 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 0.000000115 RMS 0.000000028 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= 1.36D-12 DEPred=-3.44D-11 R=-3.97D-02 Trust test=-3.97D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00062 0.00182 0.00274 0.00330 0.00471 Eigenvalues --- 0.00550 0.00991 0.01235 0.01482 0.01563 Eigenvalues --- 0.01743 0.01805 0.01937 0.01965 0.02070 Eigenvalues --- 0.02122 0.02144 0.02152 0.02172 0.02192 Eigenvalues --- 0.02200 0.02205 0.02221 0.02235 0.02242 Eigenvalues --- 0.02267 0.02273 0.02277 0.02290 0.02475 Eigenvalues --- 0.02520 0.02858 0.02978 0.03818 0.04595 Eigenvalues --- 0.04827 0.04948 0.05433 0.05465 0.05617 Eigenvalues --- 0.05695 0.05875 0.06149 0.06423 0.07065 Eigenvalues --- 0.07093 0.08125 0.08917 0.09285 0.12168 Eigenvalues --- 0.13146 0.14276 0.14827 0.15382 0.15969 Eigenvalues --- 0.16001 0.16004 0.16007 0.16013 0.16031 Eigenvalues --- 0.16047 0.16105 0.16167 0.16552 0.16794 Eigenvalues --- 0.17671 0.18481 0.20116 0.21680 0.21983 Eigenvalues --- 0.22469 0.22782 0.23271 0.23622 0.24011 Eigenvalues --- 0.24145 0.24289 0.24585 0.24858 0.24944 Eigenvalues --- 0.25032 0.25164 0.25893 0.26584 0.26820 Eigenvalues --- 0.27673 0.28476 0.29455 0.29795 0.30990 Eigenvalues --- 0.32116 0.33008 0.33926 0.34436 0.34463 Eigenvalues --- 0.34519 0.34547 0.34821 0.35208 0.35314 Eigenvalues --- 0.35404 0.35437 0.35462 0.35516 0.35555 Eigenvalues --- 0.35604 0.35660 0.35871 0.35984 0.36367 Eigenvalues --- 0.36498 0.40974 0.41952 0.42424 0.42726 Eigenvalues --- 0.42888 0.43479 0.45060 0.45466 0.46047 Eigenvalues --- 0.46469 0.46999 0.47557 0.47625 0.47727 Eigenvalues --- 0.48567 0.48916 0.49852 0.50097 0.52443 Eigenvalues --- 0.53219 0.54487 0.55964 0.57213 0.61592 Eigenvalues --- 0.63642 0.65310 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.05910255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70943 0.29057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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0.00000 -3.06530 D43 1.13338 0.00000 -0.00000 0.00000 0.00000 1.13338 D44 -0.96765 -0.00000 -0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 -0.00000 -0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 -0.00000 -0.00000 0.00000 0.00000 -3.04337 D47 1.13878 -0.00000 -0.00000 0.00000 0.00000 1.13878 D48 -3.09565 0.00000 0.00000 -0.00000 -0.00000 -3.09565 D49 0.04991 0.00000 0.00000 -0.00000 -0.00000 0.04991 D50 1.12691 0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 -0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11138 -0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 -0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91780 0.00000 0.00001 -0.00001 -0.00001 1.91780 D64 -1.25109 0.00000 0.00001 -0.00001 -0.00001 -1.25110 D65 -2.18521 0.00000 0.00001 -0.00001 -0.00001 -2.18522 D66 0.92908 -0.00000 0.00001 -0.00001 -0.00001 0.92907 D67 -0.12010 0.00000 0.00001 -0.00001 -0.00001 -0.12011 D68 2.99419 -0.00000 0.00001 -0.00001 -0.00001 2.99418 D69 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D70 3.14072 -0.00000 -0.00000 0.00000 0.00000 3.14072 D71 3.13599 -0.00000 -0.00000 0.00000 0.00000 3.13599 D72 -0.00468 -0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D74 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D87 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11932 0.00000 0.00002 0.00001 0.00002 -3.11930 D90 0.02251 0.00000 0.00002 0.00001 0.00002 0.02253 D91 0.02108 0.00000 0.00002 0.00001 0.00002 0.02111 D92 -3.12027 0.00000 0.00002 0.00000 0.00002 -3.12024 D93 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 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 0.000013 0.000004 NO Predicted change in Energy=-4.164423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701240 2.561150 2 9 0 -3.564276 -1.136543 1.728037 3 9 0 -6.998697 -1.092972 -1.444079 4 8 0 -0.864832 0.296928 -1.249649 5 7 0 -2.136028 2.031919 0.742836 6 7 0 1.551057 -1.019860 0.226890 7 7 0 -1.834003 2.740198 -0.365507 8 7 0 -3.515841 3.729767 0.760000 9 7 0 8.659843 0.910568 -1.678157 10 6 0 -1.554992 -0.206815 -0.135052 11 6 0 -0.884041 -1.560003 0.255009 12 6 0 -1.434365 0.798750 1.032761 13 6 0 -3.029966 -0.450545 -0.476197 14 6 0 -0.801521 -2.504278 -0.945446 15 6 0 0.479772 -1.381618 0.865128 16 6 0 -3.962329 -0.899193 0.459717 17 6 0 -3.507835 -0.231903 -1.769788 18 6 0 2.651014 -0.965477 1.052720 19 6 0 -5.296969 -1.122621 0.166488 20 6 0 -4.838913 -0.442226 -2.115264 21 6 0 -3.140278 2.632370 1.397623 22 6 0 2.402194 -1.304160 2.359774 23 6 0 -5.712394 -0.884577 -1.134745 24 6 0 3.947890 -0.566657 0.487975 25 6 0 -2.691332 3.746103 -0.312084 26 6 0 5.110715 -0.517450 1.271325 27 6 0 4.034006 -0.224307 -0.869226 28 6 0 6.322860 -0.138587 0.720265 29 6 0 5.241291 0.156072 -1.432112 30 6 0 6.395147 0.201129 -0.638443 31 6 0 7.643574 0.592237 -1.211626 32 1 0 -1.525267 -2.012112 1.017900 33 1 0 -0.377234 1.029859 1.187191 34 1 0 -1.850601 0.392122 1.954381 35 1 0 -0.146630 -2.086577 -1.711562 36 1 0 -1.792517 -2.664869 -1.377616 37 1 0 -0.401239 -3.472221 -0.633101 38 1 0 -1.066721 1.250771 -1.305425 39 1 0 -2.801718 0.106004 -2.519873 40 1 0 -5.983995 -1.469809 0.928918 41 1 0 -5.197443 -0.269375 -3.123678 42 1 0 -3.552945 2.246188 2.319346 43 1 0 3.084808 -1.343941 3.196550 44 1 0 -2.712744 4.514232 -1.073064 45 1 0 5.075799 -0.778129 2.323857 46 1 0 3.135938 -0.261014 -1.475316 47 1 0 7.215848 -0.104398 1.335069 48 1 0 5.296852 0.419076 -2.483121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057241 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332326 8.711819 3.122598 4.813953 7 N 5.913727 4.733487 6.521547 2.773188 1.349557 8 N 7.137434 4.961896 6.344058 4.780264 2.187891 9 N 9.346041 12.853868 15.787934 9.554036 11.120677 10 C 3.849523 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835015 12 C 3.655167 2.960624 6.377707 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917951 4.080567 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832193 3.016249 4.302278 16 C 5.222216 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254211 9.968309 4.388136 5.656517 19 C 6.530159 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647120 21 C 5.939137 3.807054 6.069666 4.200000 1.340823 22 C 1.710497 6.002163 10.143503 5.124927 5.859980 23 C 7.489833 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635127 11.128235 5.189163 6.620544 25 C 7.055232 5.363241 6.576584 4.013968 2.087977 26 C 4.698416 8.709037 12.423466 6.536488 7.700250 27 C 4.972845 8.081574 11.081767 4.941155 6.764511 28 C 6.072906 9.988343 13.529935 7.465464 8.732948 29 C 6.289796 9.444332 12.303559 6.110472 7.916693 30 C 6.761411 10.323745 13.480312 7.286292 8.834063 31 C 8.185730 11.715213 14.740762 8.513614 10.076369 32 H 2.767326 2.329909 6.071622 3.302971 4.099131 33 H 3.258651 3.891408 7.434633 2.590971 2.072421 34 H 3.393652 2.307538 6.344913 3.353597 2.058699 35 H 4.382885 4.941023 6.928897 2.531852 5.190740 36 H 4.786459 3.888444 5.438712 3.106319 5.164701 37 H 3.829683 4.586411 7.060097 3.847276 5.932811 38 H 5.193036 4.597711 6.379711 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933489 2.569960 2.608207 5.837238 5.206109 41 H 8.351491 5.192143 2.596899 4.754388 5.442256 42 H 5.844797 3.434043 6.098079 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169343 6.683881 44 H 7.989665 6.364160 7.067375 4.607778 3.129213 45 H 4.428916 8.668008 12.652665 7.015467 7.899774 46 H 4.904780 7.478027 10.168774 4.045786 6.162091 47 H 6.771401 10.836551 14.517377 8.493481 9.611044 48 H 7.113951 9.933448 12.431670 6.285119 8.261704 6 7 8 9 10 6 N 0.000000 7 N 5.093879 0.000000 8 N 6.965387 2.252685 0.000000 9 N 7.608587 10.732726 12.733411 0.000000 10 C 3.231035 2.969148 4.488064 10.390985 0.000000 11 C 2.494444 4.447381 5.929843 10.046222 1.559949 12 C 3.587411 2.425713 3.605245 10.452493 1.545800 13 C 4.669500 3.409314 4.386258 11.830004 1.533406 14 C 3.018690 5.376512 7.009949 10.085407 2.550058 15 C 1.298410 4.884402 6.488623 8.867693 2.553583 16 C 5.519620 4.296037 4.660127 12.929230 2.574570 17 C 5.495452 3.688781 4.700502 12.221540 2.546878 18 C 1.376538 5.988220 7.756359 6.861724 4.435861 19 C 6.849063 5.215028 5.202917 14.224246 3.864197 20 C 6.830159 4.713699 5.236716 13.573413 3.841978 21 C 6.059540 2.196954 1.323589 12.315351 3.594885 22 C 2.313969 6.459826 7.932391 7.769690 4.804961 23 C 7.391216 5.364013 5.450420 14.494104 4.329288 24 C 2.453236 6.715208 8.616294 5.392293 5.549718 25 C 6.403340 1.322766 1.352570 11.779456 4.116815 26 C 3.743584 7.843507 9.629006 4.830630 6.819534 27 C 2.828322 6.593600 8.676938 4.831220 5.637040 28 C 4.877516 8.717839 10.571933 3.509222 7.924442 29 C 4.213422 7.607571 9.708965 3.509459 6.928457 30 C 5.069992 8.616280 10.612945 2.590976 7.976499 31 C 6.464282 9.754698 11.758568 1.162664 9.295758 32 H 3.327767 4.959192 6.082604 10.933766 2.142261 33 H 2.973522 2.730990 4.162072 9.481203 2.159816 34 H 4.068071 3.300852 3.916560 11.132545 2.193591 35 H 2.788840 5.287424 7.161708 9.302579 2.828847 36 H 4.057091 5.499167 6.959211 11.051059 2.764492 37 H 3.250403 6.381111 7.969322 10.119496 3.498868 38 H 3.788999 1.921083 4.050875 9.739646 1.932029 39 H 5.268675 3.537901 4.939554 11.520555 2.709161 40 H 7.581049 6.051622 5.758116 15.063367 4.726865 41 H 7.571776 5.289401 5.822704 13.982352 4.712032 42 H 6.410638 3.226026 2.152659 12.919602 4.004137 43 H 3.358020 7.318685 8.674552 7.741226 5.824121 44 H 7.106058 2.102384 2.149528 11.945220 4.950610 45 H 4.108467 8.207111 9.827667 5.631446 7.095070 46 H 2.446466 5.910945 8.072740 5.650423 4.878942 47 H 5.844312 9.637609 11.410551 3.492106 8.893784 48 H 4.842073 7.792367 9.957010 3.492742 7.270002 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896137 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571912 6.187064 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579409 7.045111 5.325972 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680372 8.326404 6.619372 4.728363 27 C 5.218733 5.879395 7.078514 5.346624 4.120671 28 C 7.360456 7.819898 9.434204 7.689466 5.975600 29 C 6.581108 7.145139 8.348380 6.620413 5.505803 30 C 7.542309 8.028159 9.449009 7.694511 6.305353 31 C 8.916467 9.353550 10.749545 8.998827 7.715508 32 H 1.094338 2.812371 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829964 4.230685 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745986 39 H 3.762052 3.869207 2.130365 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707682 3.426359 5.391069 7.026978 42 H 5.086416 2.870324 3.919303 6.387185 5.615918 43 H 4.944806 5.449407 7.188720 5.797074 3.496164 44 H 6.481070 4.457976 5.010578 7.275201 6.979240 45 H 6.356976 6.821709 8.582019 6.943401 4.859583 46 H 4.565264 5.319889 6.249203 4.562518 3.713307 47 H 8.300212 8.702486 10.410438 8.674006 6.872180 48 H 7.043973 7.603608 8.609291 6.935459 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814404 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286216 6.826605 4.501885 4.967784 22 C 6.654425 7.289133 1.372956 8.007532 8.555847 23 C 2.367540 2.385234 8.645122 1.386525 1.385663 24 C 7.917257 7.797268 1.469653 9.267139 9.165165 25 C 4.877487 4.314639 7.252747 5.542819 5.040403 26 C 9.117267 9.143812 2.509710 10.483643 10.510458 27 C 8.134060 7.595422 2.481104 9.431159 8.962633 28 C 10.316566 10.141580 3.778456 11.674563 11.520313 29 C 9.455116 8.764231 3.760558 10.735245 10.121026 30 C 10.473490 9.976799 4.270777 11.794312 11.348966 31 C 11.820099 11.195744 5.699069 13.126217 12.557833 32 H 2.736683 3.856284 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123744 4.787547 4.167548 5.117436 35 H 4.547955 3.839389 4.089613 5.566172 4.988425 36 H 3.346863 3.002572 5.342231 4.128434 3.842498 37 H 4.527261 4.630622 4.294416 5.488910 5.574103 38 H 4.015298 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781630 7.099877 4.361799 5.342944 43 H 7.572992 8.328511 2.219779 8.915405 9.581953 44 H 5.763337 4.862447 7.957140 6.323671 5.493019 45 H 9.229162 9.525495 2.744170 10.600340 10.868309 46 H 7.384919 6.650360 2.668779 8.634339 8.002539 47 H 11.240534 11.164846 4.653911 12.608447 12.543373 48 H 9.804619 8.857490 4.628133 11.028431 10.178943 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039602 8.845013 0.000000 24 C 7.829646 2.537069 9.800785 0.000000 25 C 2.089270 7.654279 5.589882 7.957340 0.000000 26 C 8.832678 3.023197 11.093405 1.402932 9.030891 27 C 8.047954 3.775624 9.772347 1.402361 7.829734 28 C 9.883724 4.406606 12.200201 2.424394 9.869763 29 C 9.186411 4.956929 11.007024 2.425275 8.778911 30 C 10.048922 5.215254 12.166250 2.801318 9.758968 31 C 11.281037 6.619916 13.437588 4.229629 10.842801 32 H 4.931903 4.210317 4.841203 5.685561 6.023753 33 H 3.201052 3.814160 6.125388 4.663096 3.870510 34 H 2.644231 4.596518 5.107455 6.057401 4.134354 35 H 6.395109 4.866668 5.723220 4.890115 6.515689 36 H 6.130184 5.780590 4.312060 6.390242 6.560777 37 H 6.992296 4.638645 5.929242 5.349209 7.579695 38 H 3.676265 5.656388 5.115772 5.627224 3.138912 39 H 4.673748 7.271879 3.372220 7.420029 4.258736 40 H 5.013410 8.508992 2.162167 9.982607 6.291856 41 H 5.752757 9.428335 2.144646 9.837151 5.505426 42 H 1.081205 6.933274 5.137670 8.217575 3.149054 43 H 7.602558 1.080620 9.816410 2.947110 8.460665 44 H 3.135041 8.473527 6.176475 8.521522 1.081467 45 H 8.943899 2.725098 11.329535 2.165031 9.367240 46 H 7.484406 4.041589 8.876813 2.146438 7.167090 47 H 10.711824 5.065641 13.185147 3.407463 10.756007 48 H 9.546937 5.899340 11.167861 3.408633 8.921524 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702528 5.026015 6.817224 6.260357 7.062923 34 H 7.053638 6.556016 8.283125 7.862505 8.645900 35 H 6.244954 4.653525 7.180721 5.842710 7.012848 36 H 7.699539 6.337442 8.754573 7.578597 8.706214 37 H 6.537518 5.502372 7.626154 6.755818 7.725568 38 H 6.922929 5.327620 7.787146 6.403547 7.564793 39 H 8.795935 7.039947 9.685879 8.116386 9.387820 40 H 11.140772 10.254020 12.380402 11.585551 12.589353 41 H 11.208734 9.502854 12.145385 10.583457 11.865324 42 H 9.153964 8.592565 10.284733 9.786757 10.578059 43 H 2.914425 4.322626 4.250864 5.322121 5.296485 44 H 9.592731 8.247057 10.320218 9.076847 10.086895 45 H 1.084895 3.404091 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383269 3.255799 0.000000 34 H 10.010145 2.600611 1.779354 0.000000 35 H 8.253076 3.058782 4.262408 4.742004 0.000000 36 H 9.983792 2.497201 4.715112 4.522253 1.776199 37 H 9.031807 2.474098 4.856209 4.871227 1.774236 38 H 8.735657 4.031688 2.595636 3.460936 3.485600 39 H 10.538124 4.316432 4.524815 4.583169 3.536986 40 H 13.947924 4.492467 6.144169 4.647935 6.436409 41 H 13.011150 5.802989 6.595909 6.117648 5.550406 42 H 11.856026 4.892685 3.584183 2.543371 6.828181 43 H 6.630471 5.142544 4.653836 5.377283 5.923113 44 H 11.074953 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856313 7.034274 6.728329 46 H 4.595253 5.568600 4.593221 6.087280 3.763476 47 H 2.674679 8.952489 7.678757 9.101131 8.210791 48 H 2.674657 8.044198 6.785241 8.412980 6.041945 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816798 0.000000 39 H 3.162432 4.703818 2.407404 0.000000 40 H 4.931202 6.133247 6.047597 4.950175 0.000000 41 H 4.514493 6.282099 4.762327 2.498997 4.299214 42 H 6.394148 7.165919 4.506787 5.344415 4.653163 43 H 6.815875 5.598958 6.650977 8.332528 9.348860 44 H 7.244244 8.325867 3.662453 4.640436 7.107584 45 H 8.027107 6.782306 7.417457 9.289709 11.168854 46 H 5.484317 4.851061 4.469530 6.039997 9.508665 47 H 9.750144 8.557800 8.798275 10.735757 13.276489 48 H 7.809738 7.143739 6.524855 8.104702 11.935971 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473570 7.597255 0.000000 44 H 5.767291 4.166342 9.282210 0.000000 45 H 11.639328 9.143399 2.246281 10.010473 0.000000 46 H 8.494846 8.088676 4.796006 7.561209 4.296996 47 H 13.190809 11.066208 4.697560 11.211949 2.451821 48 H 10.536342 10.233325 6.345079 9.105613 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870490394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3408 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000002886 -0.000001928 2 9 0.000000308 -0.000002238 -0.000000682 3 9 -0.000000151 0.000001161 -0.000000203 4 8 -0.000000206 0.000001332 0.000000545 5 7 -0.000000065 -0.000000969 0.000002759 6 7 0.000000127 -0.000000107 -0.000001251 7 7 -0.000000277 0.000000301 0.000003500 8 7 -0.000000126 -0.000001110 0.000004901 9 7 -0.000000348 0.000002441 0.000000010 10 6 -0.000000009 -0.000000007 0.000000116 11 6 0.000000100 -0.000000342 -0.000001609 12 6 0.000000086 -0.000001340 0.000001211 13 6 -0.000000018 0.000000337 -0.000000001 14 6 0.000000026 0.000001016 -0.000002629 15 6 0.000000215 -0.000001015 -0.000001540 16 6 0.000000151 -0.000000793 -0.000000406 17 6 -0.000000205 0.000001768 0.000000341 18 6 0.000000228 -0.000001096 -0.000001349 19 6 0.000000028 -0.000000562 -0.000000512 20 6 -0.000000270 0.000002072 0.000000251 21 6 0.000000025 -0.000001882 0.000003522 22 6 0.000000415 -0.000002541 -0.000001738 23 6 -0.000000049 0.000000897 -0.000000065 24 6 0.000000107 -0.000000320 -0.000001070 25 6 -0.000000275 0.000000161 0.000004650 26 6 0.000000093 -0.000001137 -0.000001207 27 6 -0.000000138 0.000001203 -0.000000605 28 6 0.000000070 -0.000000440 -0.000000818 29 6 -0.000000295 0.000001942 -0.000000487 30 6 -0.000000174 0.000001103 -0.000000486 31 6 0.000000043 0.000001963 -0.000000385 32 1 0.000000262 -0.000001300 -0.000001974 33 1 0.000000090 -0.000001397 0.000001336 34 1 0.000000235 -0.000002381 0.000000821 35 1 -0.000000096 0.000001923 -0.000002254 36 1 -0.000000014 0.000001429 -0.000002690 37 1 0.000000149 0.000000669 -0.000003805 38 1 -0.000000268 0.000001395 0.000001684 39 1 -0.000000354 0.000002665 0.000000597 40 1 0.000000235 -0.000001474 -0.000000755 41 1 -0.000000402 0.000003202 0.000000504 42 1 0.000000171 -0.000002890 0.000003133 43 1 0.000000530 -0.000003470 -0.000001836 44 1 -0.000000460 0.000001047 0.000005620 45 1 0.000000340 -0.000002316 -0.000001460 46 1 -0.000000167 0.000001873 -0.000000624 47 1 0.000000209 -0.000001043 -0.000000980 48 1 -0.000000348 0.000003154 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000032 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= -2.59D-11 DEPred=-4.16D-12 R= 6.22D+00 Trust test= 6.22D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00173 0.00273 0.00337 0.00471 Eigenvalues --- 0.00549 0.00995 0.01244 0.01485 0.01565 Eigenvalues --- 0.01738 0.01807 0.01942 0.01964 0.02071 Eigenvalues --- 0.02123 0.02145 0.02152 0.02172 0.02192 Eigenvalues --- 0.02203 0.02205 0.02222 0.02235 0.02242 Eigenvalues --- 0.02268 0.02277 0.02278 0.02293 0.02476 Eigenvalues --- 0.02520 0.02872 0.02978 0.03824 0.04759 Eigenvalues --- 0.04868 0.04959 0.05421 0.05478 0.05619 Eigenvalues --- 0.05703 0.05898 0.06169 0.06454 0.07071 Eigenvalues --- 0.07119 0.08126 0.08976 0.09287 0.12198 Eigenvalues --- 0.13225 0.14547 0.15062 0.15450 0.15968 Eigenvalues --- 0.16001 0.16004 0.16007 0.16015 0.16034 Eigenvalues --- 0.16057 0.16120 0.16168 0.16561 0.16787 Eigenvalues --- 0.17676 0.18563 0.20265 0.21667 0.21953 Eigenvalues --- 0.22469 0.22792 0.23284 0.23742 0.24050 Eigenvalues --- 0.24200 0.24312 0.24613 0.24863 0.24967 Eigenvalues --- 0.25032 0.25240 0.25907 0.26634 0.26941 Eigenvalues --- 0.28001 0.28487 0.29462 0.29914 0.31000 Eigenvalues --- 0.32168 0.33064 0.33952 0.34438 0.34476 Eigenvalues --- 0.34527 0.34567 0.34824 0.35226 0.35313 Eigenvalues --- 0.35406 0.35434 0.35464 0.35522 0.35558 Eigenvalues --- 0.35608 0.35683 0.35869 0.35990 0.36458 Eigenvalues --- 0.36720 0.41226 0.42253 0.42517 0.42748 Eigenvalues --- 0.42858 0.43770 0.45038 0.45462 0.46100 Eigenvalues --- 0.46504 0.47044 0.47582 0.47644 0.47739 Eigenvalues --- 0.48610 0.48921 0.50181 0.50444 0.52456 Eigenvalues --- 0.53217 0.54554 0.55974 0.57238 0.61656 Eigenvalues --- 0.63721 0.65444 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.57617678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39315 0.60685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90866 0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 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1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 -0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.596588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701257 2.561143 2 9 0 -3.564273 -1.136540 1.728039 3 9 0 -6.998703 -1.092964 -1.444068 4 8 0 -0.864834 0.296922 -1.249655 5 7 0 -2.136020 2.031917 0.742833 6 7 0 1.551055 -1.019862 0.226887 7 7 0 -1.833999 2.740195 -0.365513 8 7 0 -3.515827 3.729770 0.760001 9 7 0 8.659840 0.910585 -1.678146 10 6 0 -1.554992 -0.206818 -0.135056 11 6 0 -0.884043 -1.560007 0.255005 12 6 0 -1.434359 0.798747 1.032756 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801524 -2.504282 -0.945452 15 6 0 0.479771 -1.381625 0.865123 16 6 0 -3.962329 -0.899190 0.459720 17 6 0 -3.507839 -0.231904 -1.769787 18 6 0 2.651012 -0.965483 1.052717 19 6 0 -5.296970 -1.122615 0.166495 20 6 0 -4.838918 -0.442224 -2.115259 21 6 0 -3.140265 2.632373 1.397623 22 6 0 2.402193 -1.304174 2.359770 23 6 0 -5.712398 -0.884572 -1.134737 24 6 0 3.947888 -0.566657 0.487976 25 6 0 -2.691323 3.746102 -0.312087 26 6 0 5.110708 -0.517437 1.271330 27 6 0 4.034006 -0.224315 -0.869228 28 6 0 6.322854 -0.138569 0.720273 29 6 0 5.241291 0.156068 -1.432111 30 6 0 6.395145 0.201138 -0.638438 31 6 0 7.643571 0.592251 -1.211618 32 1 0 -1.525269 -2.012117 1.017895 33 1 0 -0.377228 1.029854 1.187183 34 1 0 -1.850594 0.392120 1.954377 35 1 0 -0.146633 -2.086582 -1.711568 36 1 0 -1.792520 -2.664871 -1.377622 37 1 0 -0.401244 -3.472226 -0.633107 38 1 0 -1.066721 1.250766 -1.305431 39 1 0 -2.801723 0.106001 -2.519875 40 1 0 -5.983995 -1.469800 0.928927 41 1 0 -5.197450 -0.269373 -3.123673 42 1 0 -3.552929 2.246194 2.319349 43 1 0 3.084808 -1.343961 3.196545 44 1 0 -2.712737 4.514231 -1.073067 45 1 0 5.075789 -0.778108 2.323864 46 1 0 3.135942 -0.261032 -1.475321 47 1 0 7.215839 -0.104371 1.335080 48 1 0 5.296855 0.419066 -2.483121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596163 4.267136 6.292371 0.000000 5 N 5.057246 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332322 8.711819 3.122598 4.813946 7 N 5.913734 4.733486 6.521545 2.773188 1.349557 8 N 7.137440 4.961897 6.344061 4.780265 2.187891 9 N 9.346041 12.853862 15.787937 9.554036 11.120662 10 C 3.849526 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363493 2.390096 3.835016 12 C 3.655172 2.960623 6.377707 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917948 4.080571 6.375379 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613355 3.610214 2.745118 3.649662 18 C 2.535363 6.254206 9.968309 4.388138 5.656511 19 C 6.530156 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939141 3.807055 6.069669 4.200000 1.340823 22 C 1.710497 6.002158 10.143501 5.124931 5.859980 23 C 7.489831 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635122 11.128235 5.189163 6.620534 25 C 7.055239 5.363241 6.576584 4.013969 2.087977 26 C 4.698415 8.709029 12.423464 6.536486 7.700233 27 C 4.972845 8.081572 11.081771 4.941158 6.764506 28 C 6.072906 9.988334 13.529933 7.465462 8.732930 29 C 6.289797 9.444329 12.303563 6.110474 7.916685 30 C 6.761410 10.323740 13.480314 7.286292 8.834049 31 C 8.185730 11.715207 14.740765 8.513614 10.076354 32 H 2.767325 2.329909 6.071620 3.302971 4.099132 33 H 3.258659 3.891407 7.434633 2.590971 2.072421 34 H 3.393655 2.307537 6.344913 3.353597 2.058699 35 H 4.382883 4.941026 6.928902 2.531850 5.190739 36 H 4.786457 3.888449 5.438717 3.106316 5.164702 37 H 3.829679 4.586414 7.060100 3.847275 5.932811 38 H 5.193043 4.597710 6.379709 0.976569 2.439054 39 H 6.457733 4.491120 4.495499 2.324102 3.846761 40 H 6.933485 2.569960 2.608207 5.837237 5.206108 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844799 3.434045 6.098085 4.874762 2.130481 43 H 2.445334 6.812475 11.102948 6.169348 6.683883 44 H 7.989673 6.364159 7.067374 4.607779 3.129213 45 H 4.428914 8.667996 12.652659 7.015463 7.899753 46 H 4.904781 7.478029 10.168781 4.045793 6.162094 47 H 6.771401 10.836541 14.517375 8.493478 9.611022 48 H 7.113951 9.933448 12.431677 6.285122 8.261701 6 7 8 9 10 6 N 0.000000 7 N 5.093874 0.000000 8 N 6.965379 2.252685 0.000000 9 N 7.608587 10.732713 12.733391 0.000000 10 C 3.231033 2.969148 4.488065 10.390982 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587404 2.425713 3.605246 10.452481 1.545800 13 C 4.669499 3.409313 4.386261 11.830003 1.533406 14 C 3.018694 5.376511 7.009951 10.085413 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553584 16 C 5.519618 4.296035 4.660129 12.929227 2.574570 17 C 5.495452 3.688780 4.700505 12.221542 2.546877 18 C 1.376538 5.988217 7.756351 6.861724 4.435860 19 C 6.849062 5.215026 5.202919 14.224245 3.864196 20 C 6.830159 4.713697 5.236719 13.573417 3.841978 21 C 6.059532 2.196954 1.323589 12.315332 3.594886 22 C 2.313969 6.459830 7.932390 7.769689 4.804962 23 C 7.391216 5.364011 5.450423 14.494106 4.329288 24 C 2.453236 6.715201 8.616282 5.392293 5.549715 25 C 6.403334 1.322766 1.352570 11.779439 4.116815 26 C 3.743584 7.843493 9.628984 4.830630 6.819528 27 C 2.828323 6.593598 8.676933 4.831220 5.637040 28 C 4.877516 8.717824 10.571909 3.509223 7.924437 29 C 4.213422 7.607566 9.708956 3.509459 6.928456 30 C 5.069993 8.616269 10.612928 2.590976 7.976496 31 C 6.464283 9.754685 11.758549 1.162664 9.295755 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973513 2.730991 4.162071 9.481188 2.159816 34 H 4.068063 3.300852 3.916560 11.132532 2.193591 35 H 2.788843 5.287422 7.161708 9.302586 2.828847 36 H 4.057093 5.499166 6.959214 11.051065 2.764492 37 H 3.250408 6.381110 7.969324 10.119505 3.498868 38 H 3.788998 1.921083 4.050876 9.739642 1.932029 39 H 5.268676 3.537901 4.939558 11.520560 2.709161 40 H 7.581048 6.051620 5.758118 15.063365 4.726865 41 H 7.571777 5.289400 5.822708 13.982358 4.712032 42 H 6.410629 3.226026 2.152659 12.919580 4.004138 43 H 3.358020 7.318691 8.674553 7.741226 5.824122 44 H 7.106053 2.102384 2.149528 11.945204 4.950610 45 H 4.108467 8.207093 9.827640 5.631446 7.095063 46 H 2.446467 5.910951 8.072744 5.650423 4.878945 47 H 5.844312 9.637589 11.410521 3.492106 8.893777 48 H 4.842073 7.792366 9.957006 3.492742 7.270003 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450075 5.905613 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832646 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431427 22 C 3.910861 4.571912 6.187063 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174551 6.526059 24 C 4.938479 5.579399 7.045110 5.325975 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680357 8.326399 6.619378 4.728362 27 C 5.218734 5.879390 7.078515 5.346626 4.120671 28 C 7.360457 7.819883 9.434200 7.689472 5.975600 29 C 6.581109 7.145132 8.348381 6.620416 5.505803 30 C 7.542310 8.028148 9.449008 7.694517 6.305353 31 C 8.916468 9.353538 10.749544 8.998832 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089947 2.829964 4.230686 3.124619 35 H 2.165285 4.185054 3.537849 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781573 3.745988 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607268 6.464681 41 H 5.629092 5.707682 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919307 6.387188 5.615916 43 H 4.944806 5.449409 7.188720 5.797073 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821691 8.582012 6.943407 4.859583 46 H 4.565265 5.319890 6.249208 4.562518 3.713307 47 H 8.300213 8.702468 10.410433 8.674013 6.872180 48 H 7.043974 7.603604 8.609294 6.935461 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286220 6.826597 4.501887 4.967788 22 C 6.654423 7.289134 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917254 7.797269 1.469653 9.267137 9.165166 25 C 4.877487 4.314640 7.252743 5.542819 5.040404 26 C 9.117261 9.143811 2.509709 10.483638 10.510457 27 C 8.134061 7.595426 2.481104 9.431160 8.962637 28 C 10.316560 10.141579 3.778455 11.674558 11.520312 29 C 9.455116 8.764236 3.760558 10.735246 10.121031 30 C 10.473487 9.976801 4.270777 11.794311 11.348968 31 C 11.820097 11.195746 5.699069 13.126216 12.557836 32 H 2.736682 3.856282 4.305576 3.967596 4.823016 33 H 4.135622 4.487363 3.629006 5.466149 5.742806 34 H 2.891523 4.123744 4.787540 4.167547 5.117436 35 H 4.547958 3.839391 4.089615 5.566176 4.988428 36 H 3.346868 3.002572 5.342233 4.128440 3.842500 37 H 4.527264 4.630622 4.294418 5.488913 5.574104 38 H 4.015297 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676856 4.781635 7.099867 4.361804 5.342950 43 H 7.572989 8.328512 2.219779 8.915402 9.581953 44 H 5.763336 4.862448 7.957137 6.323670 5.493019 45 H 9.229154 9.525491 2.744169 10.600333 10.868305 46 H 7.384922 6.650367 2.668779 8.634343 8.002546 47 H 11.240526 11.164843 4.653911 12.608441 12.543371 48 H 9.804622 8.857496 4.628133 11.028435 10.178951 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039605 8.845011 0.000000 24 C 7.829633 2.537068 9.800785 0.000000 25 C 2.089270 7.654281 5.589882 7.957331 0.000000 26 C 8.832656 3.023196 11.093402 1.402932 9.030874 27 C 8.047947 3.775624 9.772350 1.402361 7.829731 28 C 9.883701 4.406605 12.200199 2.424394 9.869743 29 C 9.186401 4.956929 11.007028 2.425275 8.778905 30 C 10.048905 5.215254 12.166251 2.801318 9.758954 31 C 11.281018 6.619915 13.437590 4.229629 10.842785 32 H 4.931905 4.210317 4.841201 5.685562 6.023754 33 H 3.201051 3.814161 6.125388 4.663085 3.870511 34 H 2.644231 4.596515 5.107455 6.057390 4.134354 35 H 6.395110 4.866668 5.723224 4.890119 6.515689 36 H 6.130188 5.780589 4.312064 6.390246 6.560777 37 H 6.992298 4.638644 5.929245 5.349215 7.579695 38 H 3.676265 5.656393 5.115771 5.627223 3.138912 39 H 4.673752 7.271881 3.372220 7.420032 4.258738 40 H 5.013412 8.508988 2.162167 9.982604 6.291855 41 H 5.752761 9.428336 2.144646 9.837153 5.505427 42 H 1.081205 6.933269 5.137675 8.217561 3.149054 43 H 7.602558 1.080620 9.816408 2.947110 8.460670 44 H 3.135041 8.473530 6.176474 8.521514 1.081467 45 H 8.943872 2.725097 11.329529 2.165031 9.367217 46 H 7.484408 4.041590 8.876819 2.146438 7.167095 47 H 10.711796 5.065640 13.185144 3.407463 10.755983 48 H 9.546931 5.899340 11.167867 3.408633 8.921522 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137020 8.074143 7.515976 8.388974 33 H 5.702511 5.026008 6.817207 6.260348 7.062909 34 H 7.053622 6.556010 8.283109 7.862497 8.645887 35 H 6.244960 4.653528 7.180728 5.842714 7.012854 36 H 7.699545 6.337444 8.754579 7.578600 8.706219 37 H 6.537528 5.502374 7.626165 6.755822 7.725576 38 H 6.922924 5.327622 7.787140 6.403548 7.564789 39 H 8.795935 7.039953 9.685880 8.116392 9.387823 40 H 11.140766 10.254021 12.380397 11.585551 12.589351 41 H 11.208734 9.502860 12.145387 10.583464 11.865329 42 H 9.153940 8.592556 10.284708 9.786745 10.578040 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592715 8.247055 10.320200 9.076842 10.086882 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383254 3.255801 0.000000 34 H 10.010132 2.600614 1.779354 0.000000 35 H 8.253083 3.058782 4.262405 4.742004 0.000000 36 H 9.983798 2.497201 4.715111 4.522255 1.776199 37 H 9.031815 2.474098 4.856208 4.871228 1.774236 38 H 8.735653 4.031688 2.595637 3.460937 3.485598 39 H 10.538128 4.316430 4.524816 4.583169 3.536987 40 H 13.947922 4.492466 6.144168 4.647934 6.436414 41 H 13.011156 5.802986 6.595909 6.117648 5.550409 42 H 11.856005 4.892688 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653839 5.377281 5.923112 44 H 11.074938 6.955243 4.764894 5.186570 7.110787 45 H 4.579412 6.841221 5.856293 7.034255 6.728336 46 H 4.595253 5.568600 4.593220 6.087280 3.763475 47 H 2.674679 8.952490 7.678737 9.101112 8.210799 48 H 2.674657 8.044199 6.785235 8.412975 6.041947 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816796 0.000000 39 H 3.162430 4.703817 2.407403 0.000000 40 H 4.931209 6.133251 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394153 7.165922 4.506788 5.344420 4.653167 43 H 6.815874 5.598955 6.650984 8.332531 9.348855 44 H 7.244243 8.325867 3.662454 4.640438 7.107583 45 H 8.027113 6.782318 7.417449 9.289706 11.168845 46 H 5.484317 4.851059 4.469538 6.040006 9.508668 47 H 9.750151 8.557812 8.798267 10.735757 13.276481 48 H 7.809740 7.143741 6.524859 8.104710 11.935973 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473571 7.597252 0.000000 44 H 5.767291 4.166342 9.282216 0.000000 45 H 11.639326 9.143369 2.246279 10.010451 0.000000 46 H 8.494855 8.088677 4.796006 7.561216 4.296996 47 H 13.190809 11.066178 4.697558 11.211926 2.451821 48 H 10.536351 10.233318 6.345079 9.105613 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871797916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3435 3161. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000459 -0.000002887 -0.000001942 2 9 0.000000315 -0.000002235 -0.000000679 3 9 -0.000000109 0.000001165 -0.000000189 4 8 -0.000000186 0.000001339 0.000000564 5 7 -0.000000092 -0.000000996 0.000002757 6 7 0.000000064 -0.000000208 -0.000001283 7 7 -0.000000171 0.000000265 0.000003445 8 7 -0.000000168 -0.000001180 0.000004894 9 7 -0.000000296 0.000002459 -0.000000027 10 6 -0.000000011 0.000000044 0.000000096 11 6 0.000000147 -0.000000387 -0.000001552 12 6 0.000000097 -0.000001312 0.000001211 13 6 -0.000000033 0.000000322 -0.000000003 14 6 0.000000037 0.000001013 -0.000002648 15 6 0.000000193 -0.000000963 -0.000001536 16 6 0.000000097 -0.000000803 -0.000000424 17 6 -0.000000228 0.000001769 0.000000317 18 6 0.000000205 -0.000001033 -0.000001350 19 6 0.000000096 -0.000000566 -0.000000452 20 6 -0.000000251 0.000002076 0.000000258 21 6 -0.000000001 -0.000001793 0.000003528 22 6 0.000000397 -0.000002560 -0.000001678 23 6 -0.000000126 0.000000887 -0.000000121 24 6 0.000000110 -0.000000308 -0.000001079 25 6 -0.000000296 0.000000164 0.000004751 26 6 0.000000225 -0.000001125 -0.000001167 27 6 -0.000000104 0.000001241 -0.000000713 28 6 0.000000107 -0.000000418 -0.000000916 29 6 -0.000000192 0.000001959 -0.000000418 30 6 -0.000000112 0.000001127 -0.000000526 31 6 -0.000000218 0.000001870 -0.000000241 32 1 0.000000272 -0.000001281 -0.000001984 33 1 0.000000082 -0.000001399 0.000001332 34 1 0.000000239 -0.000002365 0.000000794 35 1 -0.000000103 0.000001917 -0.000002249 36 1 -0.000000009 0.000001434 -0.000002689 37 1 0.000000138 0.000000676 -0.000003802 38 1 -0.000000262 0.000001408 0.000001677 39 1 -0.000000353 0.000002672 0.000000613 40 1 0.000000220 -0.000001479 -0.000000764 41 1 -0.000000413 0.000003200 0.000000499 42 1 0.000000171 -0.000002896 0.000003127 43 1 0.000000522 -0.000003464 -0.000001842 44 1 -0.000000444 0.000001032 0.000005614 45 1 0.000000363 -0.000002341 -0.000001466 46 1 -0.000000188 0.000001869 -0.000000614 47 1 0.000000180 -0.000001071 -0.000000991 48 1 -0.000000367 0.000003163 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000011 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= 3.68D-11 DEPred=-4.60D-12 R=-8.01D+00 Trust test=-8.01D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.00174 0.00268 0.00335 0.00471 Eigenvalues --- 0.00548 0.00992 0.01239 0.01484 0.01573 Eigenvalues --- 0.01728 0.01807 0.01937 0.01969 0.02071 Eigenvalues --- 0.02125 0.02147 0.02153 0.02172 0.02192 Eigenvalues --- 0.02201 0.02206 0.02222 0.02235 0.02243 Eigenvalues --- 0.02268 0.02277 0.02278 0.02291 0.02477 Eigenvalues --- 0.02520 0.02865 0.02993 0.03822 0.04718 Eigenvalues --- 0.04840 0.04952 0.05428 0.05471 0.05618 Eigenvalues --- 0.05699 0.05891 0.06173 0.06470 0.07074 Eigenvalues --- 0.07109 0.08128 0.08950 0.09282 0.12192 Eigenvalues --- 0.13171 0.14503 0.14956 0.15380 0.15967 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16032 Eigenvalues --- 0.16052 0.16113 0.16168 0.16569 0.16799 Eigenvalues --- 0.17682 0.18493 0.20182 0.21673 0.21993 Eigenvalues --- 0.22468 0.22785 0.23275 0.23696 0.24029 Eigenvalues --- 0.24162 0.24290 0.24598 0.24867 0.24958 Eigenvalues --- 0.25039 0.25194 0.25902 0.26606 0.26877 Eigenvalues --- 0.27809 0.28481 0.29456 0.29864 0.31026 Eigenvalues --- 0.32164 0.33028 0.33918 0.34435 0.34471 Eigenvalues --- 0.34524 0.34556 0.34822 0.35210 0.35319 Eigenvalues --- 0.35404 0.35438 0.35463 0.35522 0.35558 Eigenvalues --- 0.35611 0.35683 0.35866 0.35988 0.36414 Eigenvalues --- 0.36579 0.41114 0.42076 0.42449 0.42799 Eigenvalues --- 0.42875 0.43645 0.45071 0.45467 0.46100 Eigenvalues --- 0.46512 0.47035 0.47562 0.47638 0.47732 Eigenvalues --- 0.48581 0.48927 0.50100 0.50133 0.52443 Eigenvalues --- 0.53207 0.54503 0.55972 0.57234 0.61632 Eigenvalues --- 0.63644 0.65315 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.01809728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96027004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 -0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 0.00000 0.00000 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3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00000 -0.00000 -0.92406 D31 1.24447 -0.00000 0.00000 -0.00001 -0.00001 1.24446 D32 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00000 -0.00000 -2.99458 D34 -0.82606 -0.00000 0.00000 -0.00001 -0.00001 -0.82607 D35 1.22217 -0.00000 0.00000 -0.00000 -0.00000 1.22217 D36 1.17256 -0.00000 0.00000 -0.00000 -0.00000 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00000 -0.00000 -2.94211 D38 -0.89387 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D39 1.16667 0.00000 0.00000 0.00000 0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 0.00000 0.00000 -3.06530 D43 1.13338 0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 0.00000 0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 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3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 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 0.000023 0.000004 NO Predicted change in Energy=-1.556953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701227 2.561148 2 9 0 -3.564277 -1.136556 1.728031 3 9 0 -6.998695 -1.092975 -1.444088 4 8 0 -0.864833 0.296940 -1.249644 5 7 0 -2.136037 2.031917 0.742849 6 7 0 1.551060 -1.019857 0.226886 7 7 0 -1.834013 2.740204 -0.365491 8 7 0 -3.515855 3.729761 0.760019 9 7 0 8.659855 0.910537 -1.678163 10 6 0 -1.554994 -0.206810 -0.135050 11 6 0 -0.884039 -1.559998 0.255005 12 6 0 -1.434371 0.798750 1.032768 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801517 -2.504268 -0.945455 15 6 0 0.479774 -1.381612 0.865124 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507835 -0.231894 -1.769788 18 6 0 2.651016 -0.965471 1.052716 19 6 0 -5.296968 -1.122629 0.166481 20 6 0 -4.838912 -0.442219 -2.115267 21 6 0 -3.140290 2.632362 1.397637 22 6 0 2.402194 -1.304148 2.359772 23 6 0 -5.712392 -0.884578 -1.134751 24 6 0 3.947893 -0.566656 0.487972 25 6 0 -2.691345 3.746105 -0.312063 26 6 0 5.110710 -0.517414 1.271331 27 6 0 4.034019 -0.224347 -0.869240 28 6 0 6.322857 -0.138559 0.720271 29 6 0 5.241306 0.156024 -1.432126 30 6 0 6.395155 0.201114 -0.638447 31 6 0 7.643584 0.592214 -1.211631 32 1 0 -1.525264 -2.012113 1.017894 33 1 0 -0.377241 1.029861 1.187201 34 1 0 -1.850607 0.392115 1.954386 35 1 0 -0.146628 -2.086562 -1.711569 36 1 0 -1.792513 -2.664859 -1.377625 37 1 0 -0.401233 -3.472211 -0.633114 38 1 0 -1.066724 1.250783 -1.305415 39 1 0 -2.801718 0.106020 -2.519871 40 1 0 -5.983994 -1.469823 0.928908 41 1 0 -5.197441 -0.269362 -3.123680 42 1 0 -3.552958 2.246174 2.319357 43 1 0 3.084808 -1.343929 3.196548 44 1 0 -2.712758 4.514239 -1.073039 45 1 0 5.075785 -0.778058 2.323871 46 1 0 3.135957 -0.261080 -1.475336 47 1 0 7.215839 -0.104343 1.335082 48 1 0 5.296875 0.418996 -2.483143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057230 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122600 4.813962 7 N 5.913716 4.733488 6.521546 2.773188 1.349557 8 N 7.137424 4.961897 6.344055 4.780264 2.187891 9 N 9.346041 12.853877 15.787940 9.554047 11.120705 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655157 2.960624 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906508 14 C 3.917955 4.080565 6.375375 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016247 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968310 4.388136 5.656521 19 C 6.530158 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133880 4.647118 21 C 5.939127 3.807055 6.069664 4.200000 1.340823 22 C 1.710497 6.002163 10.143503 5.124922 5.859975 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128237 5.189165 6.620555 25 C 7.055221 5.363243 6.576583 4.013969 2.087977 26 C 4.698415 8.709036 12.423464 6.536482 7.700242 27 C 4.972846 8.081586 11.081775 4.941173 6.764550 28 C 6.072905 9.988343 13.529934 7.465461 8.732947 29 C 6.289797 9.444344 12.303567 6.110490 7.916734 30 C 6.761411 10.323752 13.480317 7.286300 8.834085 31 C 8.185730 11.715221 14.740768 8.513624 10.076394 32 H 2.767326 2.329908 6.071624 3.302971 4.099131 33 H 3.258639 3.891408 7.434633 2.590971 2.072421 34 H 3.393644 2.307539 6.344913 3.353597 2.058699 35 H 4.382888 4.941021 6.928895 2.531852 5.190741 36 H 4.786463 3.888439 5.438710 3.106320 5.164700 37 H 3.829692 4.586408 7.060096 3.847276 5.932811 38 H 5.193028 4.597711 6.379711 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846758 40 H 6.933489 2.569960 2.608207 5.837238 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844787 3.434044 6.098077 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169338 6.683876 44 H 7.989654 6.364161 7.067374 4.607779 3.129213 45 H 4.428914 8.668000 12.652658 7.015453 7.899745 46 H 4.904782 7.478045 10.168786 4.045818 6.162151 47 H 6.771400 10.836548 14.517374 8.493474 9.611032 48 H 7.113951 9.933465 12.431682 6.285146 8.261762 6 7 8 9 10 6 N 0.000000 7 N 5.093887 0.000000 8 N 6.965395 2.252685 0.000000 9 N 7.608588 10.732756 12.733447 0.000000 10 C 3.231039 2.969149 4.488064 10.390996 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587419 2.425713 3.605245 10.452514 1.545800 13 C 4.669502 3.409314 4.386258 11.830012 1.533406 14 C 3.018687 5.376512 7.009949 10.085401 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296037 4.660127 12.929238 2.574570 17 C 5.495453 3.688779 4.700500 12.221547 2.546878 18 C 1.376538 5.988223 7.756363 6.861724 4.435862 19 C 6.849065 5.215028 5.202916 14.224253 3.864196 20 C 6.830160 4.713697 5.236713 13.573419 3.841978 21 C 6.059549 2.196954 1.323589 12.315383 3.594884 22 C 2.313969 6.459821 7.932386 7.769689 4.804958 23 C 7.391217 5.364012 5.450418 14.494110 4.329288 24 C 2.453236 6.715218 8.616307 5.392293 5.549721 25 C 6.403348 1.322766 1.352570 11.779491 4.116815 26 C 3.743584 7.843496 9.628996 4.830630 6.819530 27 C 2.828323 6.593642 8.676984 4.831220 5.637056 28 C 4.877517 8.717837 10.571932 3.509223 7.924441 29 C 4.213423 7.607617 9.709014 3.509459 6.928473 30 C 5.069993 8.616303 10.612972 2.590976 7.976508 31 C 6.464283 9.754725 11.758600 1.162664 9.295768 32 H 3.327767 4.959192 6.082603 10.933766 2.142261 33 H 2.973532 2.730990 4.162071 9.481226 2.159816 34 H 4.068078 3.300852 3.916560 11.132564 2.193591 35 H 2.788837 5.287425 7.161708 9.302573 2.828847 36 H 4.057088 5.499167 6.959210 11.051053 2.764492 37 H 3.250398 6.381111 7.969322 10.119483 3.498868 38 H 3.789003 1.921084 4.050875 9.739664 1.932029 39 H 5.268676 3.537899 4.939552 11.520563 2.709161 40 H 7.581051 6.051622 5.758116 15.063374 4.726865 41 H 7.571777 5.289399 5.822700 13.982358 4.712032 42 H 6.410647 3.226026 2.152659 12.919632 4.004136 43 H 3.358020 7.318679 8.674547 7.741226 5.824118 44 H 7.106065 2.102384 2.149528 11.945257 4.950610 45 H 4.108468 8.207079 9.827632 5.631446 7.095058 46 H 2.446467 5.911012 8.072808 5.650422 4.878968 47 H 5.844313 9.637594 11.410535 3.492107 8.893779 48 H 4.842074 7.792433 9.957081 3.492742 7.270025 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486576 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450085 5.905615 4.275577 2.218706 19 C 4.435433 4.400205 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896137 2.530894 3.609395 6.111048 5.431429 22 C 3.910861 4.571909 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174546 6.526060 24 C 4.938479 5.579418 7.045114 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680366 8.326400 6.619377 4.728363 27 C 5.218734 5.879426 7.078526 5.346611 4.120672 28 C 7.360457 7.819897 9.434203 7.689468 5.975600 29 C 6.581109 7.145170 8.348393 6.620401 5.505804 30 C 7.542310 8.028176 9.449016 7.694506 6.305354 31 C 8.916468 9.353569 10.749553 8.998821 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743844 36 H 2.170605 4.234955 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745984 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464684 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615920 43 H 4.944806 5.449404 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821687 8.582009 6.943412 4.859583 46 H 4.565265 5.319937 6.249223 4.562496 3.713308 47 H 8.300213 8.702477 10.410434 8.674012 6.872180 48 H 7.043974 7.603651 8.609309 6.935440 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814404 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745313 4.286214 6.826610 4.501884 4.967782 22 C 6.654425 7.289131 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917260 7.797270 1.469653 9.267142 9.165166 25 C 4.877488 4.314637 7.252751 5.542819 5.040401 26 C 9.117265 9.143809 2.509710 10.483641 10.510455 27 C 8.134071 7.595433 2.481104 9.431168 8.962641 28 C 10.316566 10.141578 3.778455 11.674563 11.520311 29 C 9.455128 8.764243 3.760558 10.735255 10.121036 30 C 10.473496 9.976805 4.270777 11.794318 11.348970 31 C 11.820107 11.195751 5.699069 13.126224 12.557838 32 H 2.736683 3.856286 4.305576 3.967599 4.823021 33 H 4.135622 4.487363 3.629019 5.466150 5.742805 34 H 2.891524 4.123744 4.787552 4.167548 5.117436 35 H 4.547953 3.839388 4.089612 5.566169 4.988423 36 H 3.346860 3.002573 5.342230 4.128431 3.842498 37 H 4.527259 4.630622 4.294414 5.488908 5.574103 38 H 4.015298 2.893613 4.928910 5.068976 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676851 4.781628 7.099883 4.361798 5.342942 43 H 7.572992 8.328509 2.219779 8.915405 9.581952 44 H 5.763337 4.862446 7.957143 6.323671 5.493017 45 H 9.229154 9.525486 2.744170 10.600333 10.868300 46 H 7.384936 6.650378 2.668780 8.634353 8.002553 47 H 11.240530 11.164841 4.653911 12.608444 12.543368 48 H 9.804636 8.857507 4.628133 11.028445 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829658 2.537068 9.800787 0.000000 25 C 2.089270 7.654273 5.589881 7.957351 0.000000 26 C 8.832669 3.023196 11.093403 1.402932 9.030880 27 C 8.047995 3.775624 9.772355 1.402361 7.829780 28 C 9.883724 4.406605 12.200200 2.424394 9.869760 29 C 9.186455 4.956929 11.007034 2.425275 8.778962 30 C 10.048946 5.215254 12.166254 2.801318 9.758994 31 C 11.281065 6.619915 13.437594 4.229629 10.842832 32 H 4.931903 4.210318 4.841205 5.685561 6.023753 33 H 3.201052 3.814156 6.125388 4.663108 3.870510 34 H 2.644231 4.596517 5.107455 6.057410 4.134354 35 H 6.395110 4.866670 5.723218 4.890112 6.515690 36 H 6.130183 5.780591 4.312058 6.390240 6.560776 37 H 6.992296 4.638649 5.929241 5.349204 7.579695 38 H 3.676265 5.656382 5.115772 5.627229 3.138913 39 H 4.673746 7.271876 3.372220 7.420031 4.258734 40 H 5.013410 8.508993 2.162167 9.982610 6.291856 41 H 5.752754 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933272 5.137668 8.217588 3.149054 43 H 7.602554 1.080620 9.816409 2.947109 8.460659 44 H 3.135041 8.473521 6.176474 8.521533 1.081467 45 H 8.943868 2.725096 11.329528 2.165031 9.367204 46 H 7.484468 4.041590 8.876826 2.146438 7.167160 47 H 10.711811 5.065639 13.185144 3.407463 10.755991 48 H 9.546999 5.899341 11.167875 3.408633 8.921597 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702521 5.026052 6.817224 6.260394 7.062943 34 H 7.053633 6.556043 8.283126 7.862533 8.645916 35 H 6.244959 4.653511 7.180724 5.842697 7.012843 36 H 7.699543 6.337430 8.754576 7.578585 8.706210 37 H 6.537526 5.502348 7.626158 6.755794 7.725557 38 H 6.922921 5.327648 7.787142 6.403577 7.564806 39 H 8.795930 7.039958 9.685877 8.116398 9.387825 40 H 11.140771 10.254029 12.380403 11.585560 12.589359 41 H 11.208730 9.502861 12.145384 10.583466 11.865328 42 H 9.153956 8.592603 10.284734 9.786798 10.578082 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592719 8.247104 10.320215 9.076900 10.086922 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383291 3.255799 0.000000 34 H 10.010163 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262411 4.742005 0.000000 36 H 9.983787 2.497201 4.715112 4.522252 1.776199 37 H 9.031795 2.474098 4.856210 4.871228 1.774236 38 H 8.735673 4.031688 2.595636 3.460936 3.485601 39 H 10.538131 4.316434 4.524815 4.583168 3.536986 40 H 13.947931 4.492468 6.144169 4.647935 6.436406 41 H 13.011156 5.802991 6.595908 6.117647 5.550405 42 H 11.856054 4.892684 3.584183 2.543371 6.828181 43 H 6.630470 5.142545 4.653831 5.377280 5.923115 44 H 11.074986 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841222 5.856287 7.034255 6.728340 46 H 4.595253 5.568599 4.593277 6.087321 3.763450 47 H 2.674679 8.952490 7.678747 9.101124 8.210797 48 H 2.674657 8.044198 6.785290 8.413018 6.041925 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162434 4.703820 2.407403 0.000000 40 H 4.931198 6.133245 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344413 4.653162 43 H 6.815877 5.598962 6.650971 8.332526 9.348861 44 H 7.244244 8.325867 3.662454 4.640434 7.107585 45 H 8.027117 6.782326 7.417435 9.289698 11.168848 46 H 5.484298 4.851022 4.469579 6.040016 9.508678 47 H 9.750150 8.557810 8.798264 10.735752 13.276487 48 H 7.809721 7.143705 6.524899 8.104721 11.935984 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473568 7.597252 0.000000 44 H 5.767288 4.166342 9.282202 0.000000 45 H 11.639320 9.143370 2.246278 10.010436 0.000000 46 H 8.494859 8.088733 4.796007 7.561282 4.296996 47 H 13.190804 11.066197 4.697558 11.211931 2.451821 48 H 10.536355 10.233383 6.345079 9.105692 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760337 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3867069083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1464 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 771. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000002914 -0.000001866 2 9 0.000000300 -0.000002227 -0.000000713 3 9 -0.000000148 0.000001163 -0.000000199 4 8 -0.000000223 0.000001371 0.000000558 5 7 0.000000077 -0.000000953 0.000002561 6 7 0.000000284 -0.000000084 -0.000001236 7 7 -0.000000431 0.000000345 0.000003599 8 7 -0.000000183 -0.000000968 0.000004804 9 7 -0.000000255 0.000002484 -0.000000025 10 6 0.000000002 0.000000018 0.000000065 11 6 0.000000061 -0.000000325 -0.000001641 12 6 0.000000044 -0.000001286 0.000001231 13 6 0.000000004 0.000000327 0.000000028 14 6 0.000000029 0.000001001 -0.000002621 15 6 0.000000209 -0.000001015 -0.000001527 16 6 0.000000170 -0.000000812 -0.000000322 17 6 -0.000000248 0.000001765 0.000000290 18 6 0.000000200 -0.000001091 -0.000001349 19 6 0.000000013 -0.000000559 -0.000000522 20 6 -0.000000272 0.000002063 0.000000267 21 6 0.000000040 -0.000001967 0.000003608 22 6 0.000000415 -0.000002528 -0.000001819 23 6 -0.000000032 0.000000907 -0.000000113 24 6 0.000000075 -0.000000339 -0.000001059 25 6 -0.000000130 0.000000040 0.000004619 26 6 0.000000081 -0.000001152 -0.000001229 27 6 -0.000000123 0.000001208 -0.000000556 28 6 0.000000094 -0.000000433 -0.000000903 29 6 -0.000000218 0.000001972 -0.000000448 30 6 -0.000000071 0.000001142 -0.000000533 31 6 -0.000000241 0.000001858 -0.000000266 32 1 0.000000238 -0.000001306 -0.000001951 33 1 0.000000105 -0.000001410 0.000001335 34 1 0.000000224 -0.000002405 0.000000843 35 1 -0.000000087 0.000001936 -0.000002258 36 1 -0.000000025 0.000001428 -0.000002693 37 1 0.000000154 0.000000665 -0.000003796 38 1 -0.000000260 0.000001370 0.000001686 39 1 -0.000000353 0.000002663 0.000000597 40 1 0.000000231 -0.000001473 -0.000000747 41 1 -0.000000393 0.000003197 0.000000520 42 1 0.000000134 -0.000002916 0.000003207 43 1 0.000000494 -0.000003463 -0.000001862 44 1 -0.000000475 0.000001040 0.000005642 45 1 0.000000358 -0.000002339 -0.000001476 46 1 -0.000000176 0.000001892 -0.000000624 47 1 0.000000201 -0.000001068 -0.000000986 48 1 -0.000000362 0.000003175 -0.000000123 ------------------------------------------------------------------- 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 0.000000160 RMS 0.000000033 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 67 DE= -2.18D-11 DEPred=-1.56D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00186 0.00276 0.00328 0.00473 Eigenvalues --- 0.00546 0.00995 0.01244 0.01482 0.01571 Eigenvalues --- 0.01720 0.01806 0.01939 0.01967 0.02070 Eigenvalues --- 0.02122 0.02145 0.02151 0.02172 0.02192 Eigenvalues --- 0.02200 0.02205 0.02222 0.02236 0.02243 Eigenvalues --- 0.02268 0.02277 0.02278 0.02291 0.02476 Eigenvalues --- 0.02520 0.02863 0.02965 0.03822 0.04718 Eigenvalues --- 0.04851 0.04954 0.05414 0.05464 0.05618 Eigenvalues --- 0.05696 0.05894 0.06168 0.06462 0.07076 Eigenvalues --- 0.07108 0.08123 0.08911 0.09281 0.12157 Eigenvalues --- 0.13133 0.14283 0.14785 0.15338 0.15966 Eigenvalues --- 0.16000 0.16003 0.16007 0.16012 0.16032 Eigenvalues --- 0.16055 0.16106 0.16168 0.16569 0.16799 Eigenvalues --- 0.17676 0.18508 0.20108 0.21655 0.21942 Eigenvalues --- 0.22462 0.22788 0.23275 0.23622 0.24018 Eigenvalues --- 0.24163 0.24312 0.24597 0.24867 0.24961 Eigenvalues --- 0.25035 0.25194 0.25894 0.26616 0.26874 Eigenvalues --- 0.27720 0.28496 0.29456 0.29823 0.30999 Eigenvalues --- 0.32091 0.33024 0.33888 0.34437 0.34470 Eigenvalues --- 0.34523 0.34542 0.34817 0.35205 0.35315 Eigenvalues --- 0.35405 0.35436 0.35460 0.35517 0.35559 Eigenvalues --- 0.35616 0.35656 0.35871 0.35991 0.36438 Eigenvalues --- 0.36532 0.40989 0.42107 0.42435 0.42711 Eigenvalues --- 0.42876 0.43480 0.45062 0.45457 0.46015 Eigenvalues --- 0.46466 0.46984 0.47595 0.47610 0.47730 Eigenvalues --- 0.48562 0.48916 0.49957 0.50177 0.52490 Eigenvalues --- 0.53217 0.54453 0.55968 0.57247 0.61650 Eigenvalues --- 0.63672 0.65197 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.48445068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.10487248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65398 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 -0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14075 -0.00000 0.00000 -0.00001 -0.00001 3.14075 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 0.00000 0.00000 0.00000 0.00000 -0.98475 D11 1.10157 0.00000 0.00000 0.00000 0.00000 1.10157 D12 -3.12223 0.00000 0.00000 0.00000 0.00000 -3.12223 D13 2.11195 0.00000 0.00000 0.00000 0.00000 2.11195 D14 -2.08491 -0.00000 0.00000 0.00000 0.00000 -2.08491 D15 -0.02552 0.00000 0.00000 0.00000 0.00000 -0.02552 D16 -0.00527 -0.00000 0.00000 0.00000 0.00000 -0.00527 D17 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 -0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D23 -3.13758 0.00000 0.00000 0.00001 0.00001 -3.13757 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92406 0.00000 0.00000 0.00001 0.00001 -0.92404 D31 1.24446 0.00000 0.00000 0.00001 0.00001 1.24447 D32 -2.99049 0.00000 0.00000 0.00001 0.00001 -2.99048 D33 -2.99458 0.00000 0.00000 0.00001 0.00001 -2.99457 D34 -0.82607 0.00000 0.00000 0.00001 0.00001 -0.82605 D35 1.22217 0.00000 0.00000 0.00001 0.00001 1.22218 D36 1.17255 0.00000 0.00000 0.00001 0.00001 1.17256 D37 -2.94211 0.00000 0.00000 0.00001 0.00001 -2.94210 D38 -0.89388 0.00000 0.00000 0.00001 0.00001 -0.89387 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16666 D40 -0.91784 0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 -0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 0.00000 0.00000 0.00000 0.00000 -3.09565 D49 0.04991 0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12690 0.00000 0.00000 0.00000 0.00000 1.12691 D51 -2.01072 0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 -0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 -0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 -0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91779 0.00000 0.00000 0.00004 0.00004 1.91782 D64 -1.25111 0.00000 0.00000 0.00003 0.00003 -1.25108 D65 -2.18523 0.00000 0.00000 0.00004 0.00004 -2.18519 D66 0.92906 0.00000 0.00000 0.00003 0.00003 0.92910 D67 -0.12012 0.00000 0.00000 0.00004 0.00004 -0.12008 D68 2.99417 0.00000 0.00000 0.00003 0.00003 2.99421 D69 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 0.00000 0.00000 0.00001 0.00001 3.13854 D87 -3.14014 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D88 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11933 0.00000 0.00000 0.00008 0.00008 -3.11925 D90 0.02251 0.00000 0.00000 0.00008 0.00008 0.02259 D91 0.02108 0.00000 0.00000 0.00009 0.00009 0.02116 D92 -3.12028 0.00000 0.00000 0.00009 0.00009 -3.12019 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14115 D102 0.00194 0.00000 0.00000 0.00001 0.00001 0.00195 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 -0.00000 0.00000 0.00001 0.00001 -3.13988 D105 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 0.00000 0.00000 -0.00001 -0.00001 3.13977 D112 -0.00103 0.00000 0.00000 -0.00001 -0.00001 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000492 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.622850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701286 2.561147 2 9 0 -3.564269 -1.136513 1.728054 3 9 0 -6.998711 -1.092956 -1.444039 4 8 0 -0.864832 0.296891 -1.249671 5 7 0 -2.135997 2.031920 0.742802 6 7 0 1.551050 -1.019869 0.226896 7 7 0 -1.833973 2.740182 -0.365554 8 7 0 -3.515792 3.729782 0.759953 9 7 0 8.659813 0.910657 -1.678130 10 6 0 -1.554989 -0.206830 -0.135063 11 6 0 -0.884047 -1.560019 0.255012 12 6 0 -1.434344 0.798748 1.032737 13 6 0 -3.029968 -0.450552 -0.476194 14 6 0 -0.801532 -2.504306 -0.945435 15 6 0 0.479767 -1.381639 0.865131 16 6 0 -3.962329 -0.899177 0.459733 17 6 0 -3.507843 -0.231925 -1.769785 18 6 0 2.651008 -0.965497 1.052724 19 6 0 -5.296972 -1.122597 0.166517 20 6 0 -4.838925 -0.442241 -2.115249 21 6 0 -3.140236 2.632391 1.397587 22 6 0 2.402191 -1.304201 2.359774 23 6 0 -5.712404 -0.884568 -1.134717 24 6 0 3.947880 -0.566659 0.487984 25 6 0 -2.691291 3.746096 -0.312138 26 6 0 5.110719 -0.517520 1.271317 27 6 0 4.033977 -0.224221 -0.869196 28 6 0 6.322860 -0.138634 0.720261 29 6 0 5.241256 0.156182 -1.432078 30 6 0 6.395127 0.201173 -0.638425 31 6 0 7.643548 0.592306 -1.211603 32 1 0 -1.525276 -2.012118 1.017906 33 1 0 -0.377210 1.029849 1.187157 34 1 0 -1.850578 0.392135 1.954365 35 1 0 -0.146636 -2.086617 -1.711553 36 1 0 -1.792529 -2.664891 -1.377607 37 1 0 -0.401260 -3.472250 -0.633081 38 1 0 -1.066712 1.250736 -1.305457 39 1 0 -2.801727 0.105964 -2.519880 40 1 0 -5.983996 -1.469766 0.928956 41 1 0 -5.197460 -0.269401 -3.123663 42 1 0 -3.552900 2.246226 2.319319 43 1 0 3.084807 -1.343989 3.196549 44 1 0 -2.712702 4.514215 -1.073128 45 1 0 5.075820 -0.778275 2.323831 46 1 0 3.135898 -0.260877 -1.475272 47 1 0 7.215859 -0.104499 1.335052 48 1 0 5.296802 0.419256 -2.483070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744384 4.675410 0.000000 4 O 4.596177 4.267137 6.292371 0.000000 5 N 5.057268 3.612430 6.180058 2.931916 0.000000 6 N 2.560017 5.332314 8.711819 3.122594 4.813926 7 N 5.913756 4.733485 6.521548 2.773187 1.349557 8 N 7.137462 4.961895 6.344061 4.780264 2.187891 9 N 9.346042 12.853839 15.787927 9.554012 11.120595 10 C 3.849537 2.893566 5.668576 1.404423 2.473908 11 C 2.830276 3.087523 6.363493 2.390096 3.835015 12 C 3.655192 2.960622 6.377707 2.405326 1.448133 13 C 5.008281 2.369542 4.135255 2.417592 2.906510 14 C 3.917939 4.080578 6.375386 2.818381 5.020785 15 C 1.747005 4.142337 7.832192 3.016255 4.302275 16 C 5.222215 1.350340 3.589083 3.734586 3.465104 17 C 6.249063 3.613356 3.610214 2.745118 3.649664 18 C 2.535363 6.254198 9.968308 4.388141 5.656499 19 C 6.530155 2.332563 2.343221 4.864607 4.502760 20 C 7.395761 4.108252 2.353429 4.133879 4.647122 21 C 5.939163 3.807053 6.069669 4.200000 1.340823 22 C 1.710497 6.002153 10.143500 5.124942 5.859987 23 C 7.489831 3.587954 1.339288 4.990793 4.982135 24 C 3.975881 7.635110 11.128233 5.189159 6.620507 25 C 7.055262 5.363240 6.576586 4.013967 2.087977 26 C 4.698417 8.709029 12.423469 6.536502 7.700251 27 C 4.972844 8.081543 11.081757 4.941118 6.764413 28 C 6.072907 9.988330 13.529936 7.465469 8.732930 29 C 6.289796 9.444299 12.303548 6.110432 7.916587 30 C 6.761411 10.323721 13.480308 7.286274 8.833997 31 C 8.185731 11.715186 14.740756 8.513592 10.076293 32 H 2.767322 2.329911 6.071616 3.302971 4.099135 33 H 3.258684 3.891406 7.434633 2.590972 2.072421 34 H 3.393672 2.307535 6.344913 3.353597 2.058699 35 H 4.382873 4.941034 6.928915 2.531848 5.190738 36 H 4.786449 3.888461 5.438725 3.106307 5.164701 37 H 3.829662 4.586420 7.060103 3.847273 5.932811 38 H 5.193061 4.597710 6.379711 0.976569 2.439053 39 H 6.457739 4.491120 4.495500 2.324101 3.846764 40 H 6.933482 2.569960 2.608207 5.837238 5.206108 41 H 8.351493 5.192144 2.596899 4.754387 5.442259 42 H 5.844820 3.434043 6.098083 4.874763 2.130481 43 H 2.445335 6.812469 11.102946 6.169360 6.683893 44 H 7.989696 6.364159 7.067377 4.607777 3.129213 45 H 4.428919 8.668012 12.652674 7.015500 7.899819 46 H 4.904777 7.477986 10.168758 4.045719 6.161951 47 H 6.771403 10.836544 14.517383 8.493496 9.611048 48 H 7.113949 9.933407 12.431654 6.285060 8.261563 6 7 8 9 10 6 N 0.000000 7 N 5.093855 0.000000 8 N 6.965359 2.252685 0.000000 9 N 7.608585 10.732640 12.733305 0.000000 10 C 3.231025 2.969148 4.488064 10.390958 0.000000 11 C 2.494445 4.447380 5.929844 10.046221 1.559949 12 C 3.587385 2.425713 3.605246 10.452432 1.545801 13 C 4.669495 3.409315 4.386260 11.829984 1.533406 14 C 3.018701 5.376509 7.009951 10.085428 2.550058 15 C 1.298410 4.884402 6.488619 8.867691 2.553584 16 C 5.519613 4.296037 4.660128 12.929208 2.574570 17 C 5.495452 3.688783 4.700506 12.221528 2.546878 18 C 1.376538 5.988208 7.756339 6.861724 4.435857 19 C 6.849059 5.215028 5.202918 14.224229 3.864197 20 C 6.830160 4.713701 5.236721 13.573405 3.841978 21 C 6.059512 2.196954 1.323589 12.315257 3.594886 22 C 2.313969 6.459840 7.932398 7.769691 4.804967 23 C 7.391215 5.364014 5.450423 14.494093 4.329288 24 C 2.453235 6.715174 8.616251 5.392293 5.549706 25 C 6.403314 1.322766 1.352570 11.779355 4.116815 26 C 3.743583 7.843515 9.629007 4.830630 6.819538 27 C 2.828321 6.593495 8.676824 4.831220 5.637002 28 C 4.877515 8.717826 10.571910 3.509223 7.924438 29 C 4.213420 7.607457 9.708837 3.509459 6.928418 30 C 5.069991 8.616213 10.612863 2.590976 7.976477 31 C 6.464280 9.754619 11.758472 1.162664 9.295733 32 H 3.327768 4.959194 6.082607 10.933767 2.142261 33 H 2.973488 2.730990 4.162072 9.481132 2.159815 34 H 4.068044 3.300852 3.916561 11.132484 2.193591 35 H 2.788849 5.287420 7.161708 9.302597 2.828847 36 H 4.057099 5.499162 6.959213 11.051077 2.764490 37 H 3.250423 6.381108 7.969324 10.119538 3.498868 38 H 3.788988 1.921082 4.050874 9.739601 1.932029 39 H 5.268676 3.537905 4.939559 11.520546 2.709160 40 H 7.581044 6.051621 5.758116 15.063349 4.726865 41 H 7.571779 5.289405 5.822710 13.982350 4.712032 42 H 6.410610 3.226026 2.152659 12.919509 4.004139 43 H 3.358020 7.318704 8.674564 7.741228 5.824128 44 H 7.106034 2.102384 2.149528 11.945114 4.950610 45 H 4.108467 8.207166 9.827720 5.631446 7.095092 46 H 2.446464 5.910791 8.072582 5.650423 4.878883 47 H 5.844311 9.637621 11.410556 3.492107 8.893789 48 H 4.842071 7.792209 9.956837 3.492742 7.269949 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066597 0.000000 15 C 1.504677 2.906201 3.870957 2.486012 0.000000 16 C 3.155066 3.098708 1.395178 3.813341 4.486572 17 C 3.570426 3.635356 1.396259 3.628689 4.915857 18 C 3.672386 4.450064 5.905612 4.275583 2.218706 19 C 4.435434 4.400204 2.450312 4.832653 5.824592 20 C 4.744325 4.800108 2.441085 4.681999 6.168761 21 C 4.896138 2.530894 3.609398 6.111051 5.431424 22 C 3.910861 4.571918 6.187066 4.756943 2.436324 23 C 5.069576 5.082637 2.795977 5.174557 6.526059 24 C 4.938478 5.579376 7.045104 5.325982 3.582491 25 C 5.634061 3.474976 4.213487 6.560471 6.142901 26 C 6.169028 6.680370 8.326408 6.619367 4.728362 27 C 5.218732 5.879316 7.078488 5.346657 4.120669 28 C 7.360455 7.819881 9.434202 7.689467 5.975599 29 C 6.581107 7.145057 8.348352 6.620446 5.505801 30 C 7.542308 8.028107 9.448994 7.694529 6.305352 31 C 8.916465 9.353492 10.749527 8.998846 7.715507 32 H 1.094338 2.812376 2.633423 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149488 2.579416 34 H 2.762768 1.089947 2.829964 4.230687 3.124614 35 H 2.165285 4.185051 3.537856 1.091004 2.743843 36 H 2.170605 4.234956 2.692043 1.092993 3.440921 37 H 2.162965 4.699323 4.008163 1.093023 2.718731 38 H 3.220058 2.409688 2.726982 3.781570 3.745990 39 H 3.762050 3.869208 2.130365 3.645979 4.943628 40 H 5.145078 5.084906 3.426300 5.607277 6.464679 41 H 5.629092 5.707683 3.426359 5.391072 7.026980 42 H 5.086418 2.870325 3.919307 6.387191 5.615913 43 H 4.944806 5.449416 7.188723 5.797068 3.496164 44 H 6.481069 4.457976 5.010579 7.275198 6.979240 45 H 6.356977 6.821742 8.582035 6.943382 4.859584 46 H 4.565262 5.319777 6.249163 4.562571 3.713304 47 H 8.300211 8.702487 10.410443 8.673999 6.872180 48 H 7.043971 7.603502 8.609252 6.935504 6.136571 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640201 6.814406 0.000000 19 C 1.384617 2.782722 7.998777 0.000000 20 C 2.758214 1.391172 8.149169 2.424695 0.000000 21 C 3.745314 4.286220 6.826583 4.501886 4.967788 22 C 6.654421 7.289138 1.372956 8.007526 8.555850 23 C 2.367540 2.385234 8.645121 1.386525 1.385663 24 C 7.917245 7.797267 1.469653 9.267130 9.165165 25 C 4.877487 4.314643 7.252732 5.542820 5.040407 26 C 9.117266 9.143822 2.509710 10.483642 10.510467 27 C 8.134035 7.595404 2.481103 9.431139 8.962621 28 C 10.316559 10.141585 3.778456 11.674558 11.520318 29 C 9.455089 8.764212 3.760557 10.735224 10.121012 30 C 10.473472 9.976791 4.270777 11.794299 11.348961 31 C 11.820079 11.195734 5.699069 13.126202 12.557827 32 H 2.736680 3.856277 4.305576 3.967593 4.823012 33 H 4.135621 4.487364 3.628992 5.466149 5.742807 34 H 2.891522 4.123744 4.787526 4.167546 5.117437 35 H 4.547967 3.839399 4.089616 5.566187 4.988439 36 H 3.346878 3.002571 5.342235 4.128451 3.842502 37 H 4.527268 4.630622 4.294426 5.488918 5.574105 38 H 4.015298 2.893614 4.928910 5.068976 4.213256 39 H 3.351925 1.084164 6.606349 3.866825 2.148123 40 H 2.152413 3.866108 8.650602 1.083441 3.410892 41 H 3.842252 2.165456 8.917692 3.400460 1.084122 42 H 3.676854 4.781635 7.099853 4.361802 5.342949 43 H 7.572987 8.328516 2.219779 8.915398 9.581956 44 H 5.763336 4.862451 7.957128 6.323671 5.493023 45 H 9.229172 9.525516 2.744171 10.600348 10.868326 46 H 7.384883 6.650329 2.668778 8.634311 8.002516 47 H 11.240533 11.164857 4.653911 12.608447 12.543383 48 H 9.804584 8.857459 4.628132 11.028403 10.178921 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039604 8.845011 0.000000 24 C 7.829604 2.537069 9.800781 0.000000 25 C 2.089270 7.654291 5.589884 7.957302 0.000000 26 C 8.832675 3.023199 11.093409 1.402932 9.030898 27 C 8.047849 3.775623 9.772333 1.402361 7.829621 28 C 9.883700 4.406607 12.200202 2.424394 9.869746 29 C 9.186296 4.956929 11.007009 2.425275 8.778784 30 C 10.048847 5.215255 12.166242 2.801318 9.758891 31 C 11.280950 6.619917 13.437579 4.229629 10.842709 32 H 4.931908 4.210316 4.841197 5.685562 6.023756 33 H 3.201052 3.814170 6.125388 4.663056 3.870511 34 H 2.644232 4.596516 5.107455 6.057366 4.134354 35 H 6.395110 4.866662 5.723236 4.890123 6.515687 36 H 6.130189 5.780586 4.312072 6.390251 6.560774 37 H 6.992298 4.638637 5.929248 5.349231 7.579694 38 H 3.676264 5.656404 5.115772 5.627210 3.138911 39 H 4.673753 7.271888 3.372220 7.420032 4.258741 40 H 5.013410 8.508983 2.162167 9.982597 6.291855 41 H 5.752762 9.428340 2.144645 9.837155 5.505431 42 H 1.081205 6.933274 5.137674 8.217532 3.149054 43 H 7.602567 1.080620 9.816407 2.947110 8.460683 44 H 3.135041 8.473542 6.176477 8.521485 1.081467 45 H 8.943945 2.725102 11.329546 2.165031 9.367298 46 H 7.484262 4.041587 8.876791 2.146437 7.166928 47 H 10.711825 5.065643 13.185152 3.407462 10.756019 48 H 9.546784 5.899340 11.167839 3.408633 8.921348 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137021 8.074142 7.515977 8.388974 33 H 5.702526 5.025918 6.817205 6.260260 7.062861 34 H 7.053630 6.555943 8.283104 7.862429 8.645848 35 H 6.244947 4.653559 7.180720 5.842743 7.012864 36 H 7.699535 6.337470 8.754573 7.578625 8.706229 37 H 6.537513 5.502433 7.626160 6.755879 7.725603 38 H 6.922944 5.327555 7.787146 6.403479 7.564758 39 H 8.795949 7.039931 9.685888 8.116367 9.387815 40 H 11.140768 10.254000 12.380395 11.585529 12.589338 41 H 11.208746 9.502846 12.145395 10.583449 11.865325 42 H 9.153956 8.592465 10.284706 9.786647 10.577984 43 H 2.914428 4.322625 4.250867 5.322121 5.296487 44 H 9.592742 8.246941 10.320204 9.076714 10.086815 45 H 1.084895 3.404091 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873964 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383201 3.255805 0.000000 34 H 10.010088 2.600617 1.779354 0.000000 35 H 8.253094 3.058782 4.262399 4.742003 0.000000 36 H 9.983809 2.497202 4.715108 4.522258 1.776199 37 H 9.031846 2.474097 4.856206 4.871229 1.774236 38 H 8.735615 4.031688 2.595636 3.460936 3.485596 39 H 10.538116 4.316425 4.524817 4.583169 3.536992 40 H 13.947907 4.492465 6.144168 4.647934 6.436425 41 H 13.011150 5.802981 6.595910 6.117648 5.550419 42 H 11.855941 4.892692 3.584184 2.543373 6.828184 43 H 6.630473 5.142543 4.653850 5.377283 5.923106 44 H 11.074857 6.955244 4.764894 5.186570 7.110785 45 H 4.579412 6.841219 5.856353 7.034299 6.728308 46 H 4.595253 5.568602 4.593085 6.087182 3.763534 47 H 2.674679 8.952488 7.678758 9.101125 8.210781 48 H 2.674657 8.044201 6.785116 8.412884 6.041991 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982983 4.816795 0.000000 39 H 3.162422 4.703814 2.407406 0.000000 40 H 4.931223 6.133257 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762328 2.498998 4.299214 42 H 6.394157 7.165924 4.506788 5.344420 4.653164 43 H 6.815870 5.598948 6.650997 8.332539 9.348849 44 H 7.244239 8.325865 3.662452 4.640441 7.107584 45 H 8.027090 6.782273 7.417500 9.289734 11.168857 46 H 5.484361 4.851153 4.469423 6.039964 9.508638 47 H 9.750137 8.557792 8.798291 10.735773 13.276485 48 H 7.809778 7.143822 6.524756 8.104670 11.935943 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473575 7.597259 0.000000 44 H 5.767296 4.166341 9.282230 0.000000 45 H 11.639348 9.143437 2.246287 10.010536 0.000000 46 H 8.494829 8.088542 4.796004 7.561041 4.296996 47 H 13.190824 11.066204 4.697563 11.211965 2.451821 48 H 10.536325 10.233181 6.345079 9.105426 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479465 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): 0.2760328 0.0623248 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3880543271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000585 -0.000002950 -0.000001809 2 9 0.000000350 -0.000002248 -0.000000614 3 9 -0.000000100 0.000001176 -0.000000208 4 8 -0.000000280 0.000001437 0.000000661 5 7 -0.000000098 -0.000000925 0.000002679 6 7 -0.000000061 -0.000000207 -0.000001281 7 7 -0.000000313 0.000000238 0.000003578 8 7 -0.000000265 -0.000001193 0.000005038 9 7 -0.000000292 0.000002438 -0.000000013 10 6 -0.000000087 0.000000104 0.000000000 11 6 0.000000166 -0.000000408 -0.000001600 12 6 0.000000111 -0.000001386 0.000001277 13 6 0.000000070 0.000000282 0.000000250 14 6 0.000000028 0.000001106 -0.000002569 15 6 0.000000185 -0.000000915 -0.000001744 16 6 0.000000210 -0.000000713 -0.000000685 17 6 -0.000000223 0.000001768 0.000000323 18 6 0.000000338 -0.000001077 -0.000001336 19 6 -0.000000015 -0.000000580 -0.000000553 20 6 -0.000000139 0.000002115 0.000000202 21 6 0.000000027 -0.000001825 0.000003511 22 6 0.000000319 -0.000002502 -0.000001694 23 6 -0.000000201 0.000000809 0.000000069 24 6 0.000000060 -0.000000300 -0.000001150 25 6 -0.000000104 0.000000172 0.000004541 26 6 0.000000181 -0.000001135 -0.000001154 27 6 -0.000000127 0.000001157 -0.000000516 28 6 0.000000203 -0.000000338 -0.000001077 29 6 -0.000000145 0.000001961 -0.000000489 30 6 -0.000000150 0.000001089 -0.000000388 31 6 -0.000000185 0.000001900 -0.000000287 32 1 0.000000236 -0.000001289 -0.000001973 33 1 0.000000088 -0.000001419 0.000001324 34 1 0.000000246 -0.000002350 0.000000783 35 1 -0.000000111 0.000001897 -0.000002248 36 1 -0.000000022 0.000001410 -0.000002711 37 1 0.000000162 0.000000652 -0.000003807 38 1 -0.000000247 0.000001325 0.000001665 39 1 -0.000000393 0.000002686 0.000000580 40 1 0.000000242 -0.000001471 -0.000000773 41 1 -0.000000405 0.000003206 0.000000504 42 1 0.000000204 -0.000002932 0.000003088 43 1 0.000000546 -0.000003457 -0.000001810 44 1 -0.000000470 0.000001070 0.000005619 45 1 0.000000274 -0.000002327 -0.000001455 46 1 -0.000000206 0.000001862 -0.000000653 47 1 0.000000156 -0.000001050 -0.000001005 48 1 -0.000000351 0.000003137 -0.000000093 ------------------------------------------------------------------- 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 0.000000202 RMS 0.000000054 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= 2.32D-11 DEPred=-1.62D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00167 0.00267 0.00339 0.00467 Eigenvalues --- 0.00552 0.00994 0.01243 0.01486 0.01573 Eigenvalues --- 0.01711 0.01809 0.01941 0.01971 0.02072 Eigenvalues --- 0.02125 0.02147 0.02152 0.02172 0.02193 Eigenvalues --- 0.02202 0.02206 0.02223 0.02237 0.02243 Eigenvalues --- 0.02268 0.02277 0.02281 0.02294 0.02476 Eigenvalues --- 0.02520 0.02877 0.02988 0.03823 0.04772 Eigenvalues --- 0.04909 0.04974 0.05424 0.05478 0.05618 Eigenvalues --- 0.05699 0.05907 0.06200 0.06485 0.07042 Eigenvalues --- 0.07130 0.08127 0.08942 0.09282 0.12200 Eigenvalues --- 0.13121 0.14474 0.14962 0.15359 0.15964 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16038 Eigenvalues --- 0.16059 0.16108 0.16166 0.16579 0.16798 Eigenvalues --- 0.17690 0.18549 0.20330 0.21650 0.21923 Eigenvalues --- 0.22464 0.22790 0.23281 0.23721 0.24014 Eigenvalues --- 0.24151 0.24288 0.24595 0.24880 0.24958 Eigenvalues --- 0.25036 0.25224 0.25901 0.26616 0.26960 Eigenvalues --- 0.27936 0.28484 0.29462 0.29892 0.31059 Eigenvalues --- 0.32136 0.33045 0.33907 0.34438 0.34474 Eigenvalues --- 0.34526 0.34544 0.34827 0.35214 0.35316 Eigenvalues --- 0.35405 0.35437 0.35464 0.35528 0.35561 Eigenvalues --- 0.35616 0.35672 0.35867 0.36000 0.36475 Eigenvalues --- 0.36537 0.41057 0.42120 0.42458 0.42804 Eigenvalues --- 0.42867 0.43683 0.45043 0.45468 0.46119 Eigenvalues --- 0.46523 0.47040 0.47585 0.47629 0.47735 Eigenvalues --- 0.48548 0.48937 0.50182 0.50218 0.52478 Eigenvalues --- 0.53201 0.54456 0.55962 0.57258 0.61670 Eigenvalues --- 0.63650 0.65203 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.28608310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31986 0.68014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65398 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 0.00000 -0.00000 1.96969 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92532 0.00000 0.00000 -0.00000 0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 -0.00000 -0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 0.00000 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2.11039 A73 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 -0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 0.00000 2.09332 A78 2.09017 0.00000 0.00000 -0.00000 0.00000 2.09017 A79 2.10001 0.00000 -0.00000 0.00000 0.00000 2.10001 A80 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14075 -0.00000 0.00001 0.00000 0.00001 3.14075 D5 -2.81059 0.00000 -0.00000 -0.00000 -0.00000 -2.81059 D6 -0.73055 -0.00000 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D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.646954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701260 2.561143 2 9 0 -3.564273 -1.136537 1.728041 3 9 0 -6.998704 -1.092964 -1.444064 4 8 0 -0.864834 0.296919 -1.249658 5 7 0 -2.136017 2.031918 0.742829 6 7 0 1.551055 -1.019862 0.226888 7 7 0 -1.833997 2.740193 -0.365518 8 7 0 -3.515823 3.729772 0.759997 9 7 0 8.659838 0.910591 -1.678143 10 6 0 -1.554992 -0.206819 -0.135057 11 6 0 -0.884044 -1.560008 0.255005 12 6 0 -1.434358 0.798748 1.032753 13 6 0 -3.029968 -0.450546 -0.476197 14 6 0 -0.801525 -2.504284 -0.945451 15 6 0 0.479770 -1.381626 0.865123 16 6 0 -3.962329 -0.899188 0.459722 17 6 0 -3.507840 -0.231907 -1.769787 18 6 0 2.651012 -0.965484 1.052718 19 6 0 -5.296970 -1.122614 0.166498 20 6 0 -4.838920 -0.442227 -2.115258 21 6 0 -3.140261 2.632376 1.397620 22 6 0 2.402192 -1.304177 2.359770 23 6 0 -5.712399 -0.884572 -1.134734 24 6 0 3.947887 -0.566657 0.487977 25 6 0 -2.691320 3.746102 -0.312093 26 6 0 5.110709 -0.517447 1.271328 27 6 0 4.034004 -0.224305 -0.869224 28 6 0 6.322854 -0.138577 0.720272 29 6 0 5.241288 0.156081 -1.432107 30 6 0 6.395143 0.201141 -0.638436 31 6 0 7.643569 0.592256 -1.211615 32 1 0 -1.525270 -2.012116 1.017895 33 1 0 -0.377225 1.029854 1.187179 34 1 0 -1.850592 0.392122 1.954376 35 1 0 -0.146634 -2.086585 -1.711567 36 1 0 -1.792521 -2.664874 -1.377621 37 1 0 -0.401245 -3.472228 -0.633105 38 1 0 -1.066721 1.250763 -1.305435 39 1 0 -2.801724 0.105996 -2.519875 40 1 0 -5.983994 -1.469797 0.928932 41 1 0 -5.197452 -0.269377 -3.123671 42 1 0 -3.552924 2.246198 2.319347 43 1 0 3.084807 -1.343964 3.196545 44 1 0 -2.712734 4.514229 -1.073074 45 1 0 5.075792 -0.778127 2.323860 46 1 0 3.135938 -0.261014 -1.475315 47 1 0 7.215841 -0.104386 1.335078 48 1 0 5.296850 0.419087 -2.483115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596165 4.267136 6.292371 0.000000 5 N 5.057249 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332321 8.711819 3.122598 4.813944 7 N 5.913737 4.733485 6.521546 2.773187 1.349557 8 N 7.137442 4.961897 6.344062 4.780265 2.187891 9 N 9.346041 12.853860 15.787937 9.554035 11.120655 10 C 3.849527 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655174 2.960623 6.377707 2.405325 1.448134 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917947 4.080572 6.375380 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016252 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613356 3.610214 2.745118 3.649662 18 C 2.535363 6.254205 9.968309 4.388139 5.656509 19 C 6.530156 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647121 21 C 5.939143 3.807055 6.069671 4.200000 1.340823 22 C 1.710497 6.002157 10.143501 5.124933 5.859980 23 C 7.489830 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635120 11.128235 5.189163 6.620531 25 C 7.055242 5.363241 6.576585 4.013969 2.087977 26 C 4.698415 8.709028 12.423464 6.536488 7.700235 27 C 4.972845 8.081569 11.081771 4.941155 6.764496 28 C 6.072906 9.988333 13.529934 7.465463 8.732930 29 C 6.289796 9.444326 12.303563 6.110470 7.916675 30 C 6.761410 10.323737 13.480314 7.286291 8.834044 31 C 8.185730 11.715205 14.740765 8.513613 10.076348 32 H 2.767324 2.329909 6.071619 3.302971 4.099132 33 H 3.258662 3.891407 7.434633 2.590971 2.072421 34 H 3.393657 2.307537 6.344913 3.353597 2.058699 35 H 4.382882 4.941027 6.928903 2.531849 5.190739 36 H 4.786456 3.888451 5.438718 3.106315 5.164702 37 H 3.829676 4.586416 7.060100 3.847274 5.932811 38 H 5.193046 4.597710 6.379709 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324102 3.846762 40 H 6.933484 2.569959 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844801 3.434045 6.098086 4.874763 2.130481 43 H 2.445334 6.812473 11.102947 6.169350 6.683884 44 H 7.989676 6.364159 7.067375 4.607779 3.129213 45 H 4.428914 8.667997 12.652660 7.015468 7.899760 46 H 4.904781 7.478024 10.168779 4.045786 6.162078 47 H 6.771400 10.836540 14.517376 8.493481 9.611025 48 H 7.113951 9.933443 12.431676 6.285117 8.261686 6 7 8 9 10 6 N 0.000000 7 N 5.093872 0.000000 8 N 6.965377 2.252685 0.000000 9 N 7.608587 10.732707 12.733382 0.000000 10 C 3.231032 2.969148 4.488065 10.390980 0.000000 11 C 2.494445 4.447381 5.929844 10.046223 1.559949 12 C 3.587401 2.425714 3.605246 10.452476 1.545800 13 C 4.669498 3.409313 4.386261 11.830001 1.533406 14 C 3.018695 5.376510 7.009951 10.085415 2.550058 15 C 1.298410 4.884403 6.488621 8.867693 2.553584 16 C 5.519617 4.296035 4.660130 12.929226 2.574570 17 C 5.495453 3.688780 4.700507 12.221542 2.546877 18 C 1.376538 5.988217 7.756350 6.861724 4.435859 19 C 6.849062 5.215027 5.202919 14.224244 3.864197 20 C 6.830160 4.713698 5.236721 13.573417 3.841978 21 C 6.059529 2.196954 1.323589 12.315324 3.594886 22 C 2.313969 6.459831 7.932390 7.769689 4.804962 23 C 7.391216 5.364011 5.450424 14.494106 4.329288 24 C 2.453235 6.715198 8.616279 5.392293 5.549714 25 C 6.403332 1.322766 1.352570 11.779432 4.116815 26 C 3.743583 7.843496 9.628986 4.830630 6.819529 27 C 2.828322 6.593587 8.676921 4.831220 5.637036 28 C 4.877516 8.717825 10.571909 3.509223 7.924437 29 C 4.213422 7.607556 9.708943 3.509459 6.928452 30 C 5.069992 8.616264 10.612921 2.590976 7.976495 31 C 6.464282 9.754680 11.758541 1.162664 9.295753 32 H 3.327768 4.959193 6.082606 10.933768 2.142261 33 H 2.973509 2.730991 4.162071 9.481182 2.159815 34 H 4.068060 3.300852 3.916560 11.132527 2.193591 35 H 2.788844 5.287422 7.161708 9.302587 2.828847 36 H 4.057094 5.499165 6.959215 11.051067 2.764492 37 H 3.250409 6.381109 7.969324 10.119507 3.498868 38 H 3.788997 1.921083 4.050876 9.739640 1.932029 39 H 5.268677 3.537901 4.939559 11.520560 2.709161 40 H 7.581047 6.051620 5.758118 15.063363 4.726865 41 H 7.571778 5.289400 5.822710 13.982359 4.712032 42 H 6.410627 3.226026 2.152659 12.919572 4.004139 43 H 3.358020 7.318693 8.674554 7.741226 5.824123 44 H 7.106051 2.102384 2.149528 11.945197 4.950610 45 H 4.108467 8.207101 9.827648 5.631446 7.095066 46 H 2.446467 5.910934 8.072726 5.650423 4.878939 47 H 5.844312 9.637594 11.410525 3.492106 8.893779 48 H 4.842073 7.792350 9.956988 3.492742 7.269998 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813335 4.486573 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450074 5.905613 4.275581 2.218706 19 C 4.435433 4.400205 2.450312 4.832646 5.824594 20 C 4.744325 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609398 6.111051 5.431426 22 C 3.910861 4.571912 6.187063 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174551 6.526059 24 C 4.938479 5.579397 7.045109 5.325976 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169028 6.680358 8.326400 6.619376 4.728362 27 C 5.218734 5.879382 7.078513 5.346630 4.120671 28 C 7.360456 7.819882 9.434201 7.689472 5.975599 29 C 6.581109 7.145124 8.348379 6.620420 5.505803 30 C 7.542310 8.028143 9.449007 7.694518 6.305353 31 C 8.916468 9.353533 10.749543 8.998834 7.715509 32 H 1.094338 2.812373 2.633425 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149490 2.579418 34 H 2.762769 1.089947 2.829964 4.230686 3.124619 35 H 2.165285 4.185053 3.537849 1.091004 2.743844 36 H 2.170605 4.234957 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781573 3.745988 39 H 3.762051 3.869207 2.130366 3.645981 4.943627 40 H 5.145077 5.084906 3.426300 5.607269 6.464681 41 H 5.629092 5.707682 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919308 6.387189 5.615915 43 H 4.944806 5.449409 7.188720 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979241 45 H 6.356976 6.821696 8.582014 6.943404 4.859582 46 H 4.565265 5.319878 6.249204 4.562524 3.713307 47 H 8.300212 8.702470 10.410434 8.674011 6.872180 48 H 7.043974 7.603593 8.609290 6.935466 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640204 6.814405 0.000000 19 C 1.384617 2.782722 7.998780 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286221 6.826595 4.501888 4.967789 22 C 6.654422 7.289134 1.372956 8.007528 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917252 7.797270 1.469653 9.267136 9.165166 25 C 4.877487 4.314641 7.252742 5.542819 5.040405 26 C 9.117261 9.143812 2.509709 10.483638 10.510459 27 C 8.134058 7.595424 2.481104 9.431158 8.962636 28 C 10.316560 10.141580 3.778455 11.674558 11.520314 29 C 9.455114 8.764234 3.760558 10.735245 10.121030 30 C 10.473486 9.976801 4.270777 11.794310 11.348969 31 C 11.820095 11.195746 5.699069 13.126215 12.557836 32 H 2.736681 3.856281 4.305576 3.967595 4.823015 33 H 4.135621 4.487364 3.629005 5.466149 5.742806 34 H 2.891523 4.123744 4.787538 4.167547 5.117436 35 H 4.547959 3.839392 4.089616 5.566177 4.988429 36 H 3.346870 3.002572 5.342233 4.128441 3.842500 37 H 4.527264 4.630622 4.294419 5.488914 5.574104 38 H 4.015297 2.893612 4.928912 5.068975 4.213254 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650606 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676856 4.781636 7.099864 4.361805 5.342951 43 H 7.572989 8.328512 2.219779 8.915401 9.581953 44 H 5.763336 4.862449 7.957137 6.323671 5.493020 45 H 9.229155 9.525494 2.744169 10.600333 10.868307 46 H 7.384918 6.650364 2.668779 8.634340 8.002544 47 H 11.240527 11.164846 4.653911 12.608442 12.543373 48 H 9.804618 8.857494 4.628133 11.028432 10.178949 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039606 8.845011 0.000000 24 C 7.829630 2.537068 9.800784 0.000000 25 C 2.089270 7.654282 5.589883 7.957328 0.000000 26 C 8.832658 3.023196 11.093403 1.402932 9.030877 27 C 8.047936 3.775624 9.772349 1.402361 7.829719 28 C 9.883700 4.406605 12.200200 2.424394 9.869744 29 C 9.186390 4.956929 11.007027 2.425275 8.778893 30 C 10.048898 5.215254 12.166251 2.801318 9.758948 31 C 11.281010 6.619915 13.437589 4.229629 10.842778 32 H 4.931906 4.210317 4.841200 5.685562 6.023754 33 H 3.201051 3.814162 6.125388 4.663081 3.870511 34 H 2.644231 4.596515 5.107455 6.057387 4.134354 35 H 6.395110 4.866668 5.723225 4.890120 6.515688 36 H 6.130189 5.780589 4.312065 6.390246 6.560777 37 H 6.992298 4.638642 5.929245 5.349216 7.579695 38 H 3.676265 5.656395 5.115771 5.627222 3.138912 39 H 4.673753 7.271882 3.372220 7.420033 4.258739 40 H 5.013413 8.508987 2.162167 9.982603 6.291855 41 H 5.752762 9.428336 2.144646 9.837154 5.505428 42 H 1.081205 6.933268 5.137677 8.217557 3.149055 43 H 7.602558 1.080620 9.816407 2.947109 8.460671 44 H 3.135041 8.473532 6.176475 8.521512 1.081467 45 H 8.943879 2.725097 11.329530 2.165031 9.367226 46 H 7.484392 4.041590 8.876817 2.146438 7.167077 47 H 10.711798 5.065640 13.185145 3.407462 10.755988 48 H 9.546915 5.899340 11.167865 3.408633 8.921504 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702512 5.025997 6.817206 6.260338 7.062904 34 H 7.053622 6.556002 8.283108 7.862490 8.645883 35 H 6.244959 4.653532 7.180728 5.842718 7.012856 36 H 7.699543 6.337447 8.754579 7.578603 8.706221 37 H 6.537525 5.502380 7.626163 6.755827 7.725578 38 H 6.922927 5.327616 7.787142 6.403542 7.564787 39 H 8.795937 7.039952 9.685882 8.116391 9.387824 40 H 11.140766 10.254019 12.380396 11.585549 12.589349 41 H 11.208736 9.502859 12.145389 10.583464 11.865330 42 H 9.153940 8.592546 10.284707 9.786734 10.578033 43 H 2.914424 4.322625 4.250863 5.322120 5.296484 44 H 9.592719 8.247044 10.320201 9.076830 10.086876 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383249 3.255802 0.000000 34 H 10.010127 2.600614 1.779354 0.000000 35 H 8.253085 3.058782 4.262404 4.742004 0.000000 36 H 9.983800 2.497201 4.715111 4.522256 1.776199 37 H 9.031818 2.474098 4.856207 4.871228 1.774236 38 H 8.735651 4.031688 2.595637 3.460937 3.485598 39 H 10.538128 4.316429 4.524816 4.583170 3.536987 40 H 13.947921 4.492466 6.144168 4.647934 6.436415 41 H 13.011157 5.802985 6.595909 6.117648 5.550410 42 H 11.855998 4.892688 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653841 5.377281 5.923112 44 H 11.074931 6.955244 4.764895 5.186570 7.110787 45 H 4.579412 6.841220 5.856299 7.034259 6.728333 46 H 4.595253 5.568601 4.593205 6.087269 3.763482 47 H 2.674679 8.952489 7.678739 9.101113 8.210797 48 H 2.674657 8.044200 6.785222 8.412965 6.041953 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982989 4.816796 0.000000 39 H 3.162429 4.703817 2.407404 0.000000 40 H 4.931210 6.133252 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394154 7.165923 4.506788 5.344421 4.653168 43 H 6.815873 5.598954 6.650986 8.332533 9.348854 44 H 7.244243 8.325867 3.662454 4.640439 7.107583 45 H 8.027110 6.782312 7.417455 9.289710 11.168845 46 H 5.484323 4.851069 4.469526 6.040003 9.508665 47 H 9.750150 8.557809 8.798271 10.735760 13.276481 48 H 7.809745 7.143749 6.524849 8.104707 11.935971 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473571 7.597251 0.000000 44 H 5.767293 4.166342 9.282218 0.000000 45 H 11.639328 9.143375 2.246279 10.010461 0.000000 46 H 8.494853 8.088661 4.796006 7.561198 4.296996 47 H 13.190812 11.066180 4.697558 11.211931 2.451821 48 H 10.536350 10.233303 6.345079 9.105594 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623245 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872545203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2407 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3235 561. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000002886 -0.000001978 2 9 0.000000294 -0.000002223 -0.000000749 3 9 -0.000000137 0.000001161 -0.000000193 4 8 -0.000000171 0.000001344 0.000000563 5 7 -0.000000034 -0.000001069 0.000002745 6 7 0.000000013 -0.000000225 -0.000001252 7 7 -0.000000183 0.000000228 0.000003485 8 7 -0.000000123 -0.000001138 0.000004781 9 7 -0.000000293 0.000002480 -0.000000031 10 6 -0.000000018 0.000000032 0.000000090 11 6 0.000000169 -0.000000401 -0.000001489 12 6 0.000000082 -0.000001251 0.000001194 13 6 -0.000000089 0.000000312 -0.000000029 14 6 0.000000035 0.000000993 -0.000002656 15 6 0.000000201 -0.000000958 -0.000001540 16 6 0.000000108 -0.000000817 -0.000000357 17 6 -0.000000213 0.000001764 0.000000340 18 6 0.000000170 -0.000001021 -0.000001366 19 6 0.000000161 -0.000000558 -0.000000401 20 6 -0.000000263 0.000002074 0.000000253 21 6 0.000000028 -0.000001788 0.000003507 22 6 0.000000415 -0.000002571 -0.000001658 23 6 -0.000000114 0.000000902 -0.000000169 24 6 0.000000110 -0.000000312 -0.000001072 25 6 -0.000000391 0.000000220 0.000004831 26 6 0.000000292 -0.000001131 -0.000001154 27 6 -0.000000085 0.000001275 -0.000000789 28 6 0.000000108 -0.000000429 -0.000000936 29 6 -0.000000176 0.000001970 -0.000000379 30 6 -0.000000078 0.000001141 -0.000000550 31 6 -0.000000281 0.000001833 -0.000000202 32 1 0.000000290 -0.000001271 -0.000002002 33 1 0.000000082 -0.000001399 0.000001334 34 1 0.000000237 -0.000002366 0.000000791 35 1 -0.000000096 0.000001922 -0.000002258 36 1 -0.000000010 0.000001438 -0.000002691 37 1 0.000000132 0.000000682 -0.000003803 38 1 -0.000000265 0.000001411 0.000001675 39 1 -0.000000346 0.000002671 0.000000617 40 1 0.000000206 -0.000001480 -0.000000763 41 1 -0.000000418 0.000003199 0.000000497 42 1 0.000000160 -0.000002900 0.000003153 43 1 0.000000525 -0.000003468 -0.000001835 44 1 -0.000000437 0.000001002 0.000005636 45 1 0.000000375 -0.000002347 -0.000001461 46 1 -0.000000195 0.000001865 -0.000000608 47 1 0.000000169 -0.000001076 -0.000000991 48 1 -0.000000379 0.000003167 -0.000000127 ------------------------------------------------------------------- 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 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 69 DE= -5.41D-11 DEPred=-3.65D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00181 0.00274 0.00330 0.00470 Eigenvalues --- 0.00550 0.00991 0.01237 0.01483 0.01578 Eigenvalues --- 0.01704 0.01806 0.01937 0.01969 0.02070 Eigenvalues --- 0.02123 0.02145 0.02152 0.02172 0.02193 Eigenvalues --- 0.02200 0.02206 0.02222 0.02236 0.02244 Eigenvalues --- 0.02268 0.02277 0.02280 0.02292 0.02476 Eigenvalues --- 0.02520 0.02866 0.02980 0.03818 0.04643 Eigenvalues --- 0.04837 0.04950 0.05433 0.05465 0.05618 Eigenvalues --- 0.05696 0.05884 0.06166 0.06464 0.07080 Eigenvalues --- 0.07102 0.08130 0.08918 0.09279 0.12172 Eigenvalues --- 0.13097 0.14331 0.14808 0.15355 0.15966 Eigenvalues --- 0.16000 0.16004 0.16007 0.16012 0.16034 Eigenvalues --- 0.16052 0.16108 0.16168 0.16571 0.16814 Eigenvalues --- 0.17692 0.18482 0.20122 0.21654 0.21986 Eigenvalues --- 0.22462 0.22786 0.23270 0.23640 0.24015 Eigenvalues --- 0.24165 0.24307 0.24595 0.24884 0.24955 Eigenvalues --- 0.25041 0.25186 0.25897 0.26585 0.26886 Eigenvalues --- 0.27765 0.28500 0.29455 0.29836 0.31029 Eigenvalues --- 0.32138 0.33015 0.33939 0.34435 0.34466 Eigenvalues --- 0.34523 0.34550 0.34824 0.35220 0.35318 Eigenvalues --- 0.35404 0.35440 0.35463 0.35520 0.35561 Eigenvalues --- 0.35618 0.35668 0.35870 0.35987 0.36428 Eigenvalues --- 0.36534 0.40964 0.42006 0.42435 0.42797 Eigenvalues --- 0.42902 0.43537 0.45080 0.45467 0.46077 Eigenvalues --- 0.46489 0.47005 0.47569 0.47620 0.47730 Eigenvalues --- 0.48538 0.48923 0.49963 0.50136 0.52478 Eigenvalues --- 0.53214 0.54518 0.55974 0.57249 0.61637 Eigenvalues --- 0.63661 0.65301 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.90026763D-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: 0.77816 0.22184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.492796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701249 2.561149 2 9 0 -3.564275 -1.136537 1.728040 3 9 0 -6.998700 -1.092970 -1.444072 4 8 0 -0.864832 0.296921 -1.249653 5 7 0 -2.136022 2.031919 0.742830 6 7 0 1.551056 -1.019861 0.226891 7 7 0 -1.833998 2.740195 -0.365517 8 7 0 -3.515831 3.729770 0.759992 9 7 0 8.659838 0.910585 -1.678151 10 6 0 -1.554992 -0.206818 -0.135054 11 6 0 -0.884043 -1.560006 0.255010 12 6 0 -1.434361 0.798750 1.032756 13 6 0 -3.029967 -0.450546 -0.476197 14 6 0 -0.801523 -2.504283 -0.945444 15 6 0 0.479771 -1.381622 0.865128 16 6 0 -3.962329 -0.899190 0.459720 17 6 0 -3.507837 -0.231907 -1.769788 18 6 0 2.651013 -0.965481 1.052720 19 6 0 -5.296969 -1.122616 0.166494 20 6 0 -4.838915 -0.442229 -2.115261 21 6 0 -3.140269 2.632375 1.397616 22 6 0 2.402194 -1.304168 2.359774 23 6 0 -5.712396 -0.884576 -1.134740 24 6 0 3.947888 -0.566657 0.487977 25 6 0 -2.691325 3.746102 -0.312094 26 6 0 5.110715 -0.517463 1.271323 27 6 0 4.034000 -0.224291 -0.869221 28 6 0 6.322860 -0.138595 0.720265 29 6 0 5.241284 0.156093 -1.432106 30 6 0 6.395144 0.201137 -0.638440 31 6 0 7.643569 0.592250 -1.211621 32 1 0 -1.525269 -2.012113 1.017901 33 1 0 -0.377230 1.029858 1.187184 34 1 0 -1.850597 0.392124 1.954378 35 1 0 -0.146632 -2.086585 -1.711561 36 1 0 -1.792520 -2.664874 -1.377614 37 1 0 -0.401243 -3.472226 -0.633097 38 1 0 -1.066719 1.250764 -1.305431 39 1 0 -2.801720 0.105997 -2.519875 40 1 0 -5.983995 -1.469801 0.928925 41 1 0 -5.197446 -0.269380 -3.123676 42 1 0 -3.552935 2.246196 2.319342 43 1 0 3.084808 -1.343951 3.196549 44 1 0 -2.712737 4.514229 -1.073076 45 1 0 5.075802 -0.778157 2.323852 46 1 0 3.135931 -0.260988 -1.475308 47 1 0 7.215850 -0.104417 1.335066 48 1 0 5.296843 0.419110 -2.483111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596161 4.267136 6.292371 0.000000 5 N 5.057246 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332323 8.711819 3.122597 4.813948 7 N 5.913733 4.733486 6.521547 2.773188 1.349557 8 N 7.137440 4.961896 6.344059 4.780264 2.187891 9 N 9.346041 12.853863 15.787933 9.554032 11.120662 10 C 3.849526 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835015 12 C 3.655172 2.960623 6.377707 2.405325 1.448133 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917949 4.080569 6.375377 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016250 4.302277 16 C 5.222216 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613355 3.610214 2.745118 3.649662 18 C 2.535363 6.254209 9.968309 4.388137 5.656513 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647120 21 C 5.939142 3.807054 6.069668 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124930 5.859981 23 C 7.489833 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635124 11.128235 5.189162 6.620537 25 C 7.055238 5.363241 6.576585 4.013968 2.087977 26 C 4.698416 8.709036 12.423466 6.536491 7.700250 27 C 4.972845 8.081568 11.081766 4.941148 6.764493 28 C 6.072906 9.988340 13.529935 7.465465 8.732944 29 C 6.289796 9.444326 12.303557 6.110465 7.916673 30 C 6.761411 10.323741 13.480312 7.286289 8.834051 31 C 8.185730 11.715208 14.740761 8.513610 10.076355 32 H 2.767325 2.329909 6.071621 3.302971 4.099131 33 H 3.258658 3.891407 7.434633 2.590971 2.072421 34 H 3.393656 2.307537 6.344914 3.353597 2.058699 35 H 4.382883 4.941025 6.928900 2.531851 5.190740 36 H 4.786457 3.888447 5.438714 3.106317 5.164701 37 H 3.829679 4.586413 7.060098 3.847275 5.932811 38 H 5.193042 4.597710 6.379710 0.976569 2.439054 39 H 6.457733 4.491120 4.495499 2.324102 3.846761 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351491 5.192143 2.596899 4.754388 5.442257 42 H 5.844801 3.434043 6.098082 4.874762 2.130481 43 H 2.445334 6.812478 11.102950 6.169346 6.683884 44 H 7.989672 6.364159 7.067375 4.607778 3.129213 45 H 4.428915 8.668008 12.652666 7.015473 7.899782 46 H 4.904780 7.478020 10.168771 4.045774 6.162065 47 H 6.771401 10.836549 14.517378 8.493484 9.611045 48 H 7.113951 9.933441 12.431667 6.285108 8.261678 6 7 8 9 10 6 N 0.000000 7 N 5.093875 0.000000 8 N 6.965381 2.252685 0.000000 9 N 7.608586 10.732711 12.733391 0.000000 10 C 3.231033 2.969148 4.488064 10.390981 0.000000 11 C 2.494444 4.447381 5.929844 10.046222 1.559949 12 C 3.587406 2.425713 3.605245 10.452482 1.545800 13 C 4.669499 3.409314 4.386259 11.830000 1.533406 14 C 3.018693 5.376511 7.009950 10.085412 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553584 16 C 5.519618 4.296036 4.660128 12.929226 2.574570 17 C 5.495452 3.688781 4.700504 12.221538 2.546878 18 C 1.376538 5.988218 7.756355 6.861724 4.435860 19 C 6.849062 5.215028 5.202917 14.224243 3.864197 20 C 6.830159 4.713699 5.236718 13.573412 3.841978 21 C 6.059534 2.196954 1.323589 12.315333 3.594885 22 C 2.313969 6.459830 7.932392 7.769689 4.804962 23 C 7.391216 5.364013 5.450421 14.494102 4.329288 24 C 2.453236 6.715202 8.616286 5.392293 5.549715 25 C 6.403335 1.322766 1.352570 11.779438 4.116815 26 C 3.743584 7.843509 9.629006 4.830630 6.819534 27 C 2.828322 6.593580 8.676917 4.831220 5.637033 28 C 4.877516 8.717838 10.571928 3.509222 7.924441 29 C 4.213422 7.607550 9.708941 3.509459 6.928450 30 C 5.069992 8.616268 10.612930 2.590976 7.976495 31 C 6.464282 9.754683 11.758550 1.162664 9.295753 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973515 2.730990 4.162072 9.481190 2.159816 34 H 4.068065 3.300852 3.916560 11.132534 2.193591 35 H 2.788842 5.287423 7.161708 9.302583 2.828847 36 H 4.057092 5.499166 6.959212 11.051063 2.764492 37 H 3.250407 6.381110 7.969323 10.119504 3.498868 38 H 3.788997 1.921083 4.050875 9.739638 1.932029 39 H 5.268675 3.537901 4.939556 11.520554 2.709161 40 H 7.581048 6.051621 5.758117 15.063364 4.726865 41 H 7.571776 5.289401 5.822706 13.982352 4.712032 42 H 6.410632 3.226026 2.152659 12.919583 4.004137 43 H 3.358020 7.318690 8.674554 7.741226 5.824122 44 H 7.106054 2.102384 2.149528 11.945201 4.950610 45 H 4.108467 8.207122 9.827676 5.631446 7.095074 46 H 2.446466 5.910917 8.072710 5.650423 4.878931 47 H 5.844312 9.637612 11.410551 3.492106 8.893785 48 H 4.842073 7.792338 9.956978 3.492742 7.269993 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450078 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832644 5.824594 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431427 22 C 3.910861 4.571913 6.187064 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579402 7.045110 5.325974 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169028 6.680371 8.326404 6.619371 4.728362 27 C 5.218733 5.879380 7.078509 5.346631 4.120671 28 C 7.360456 7.819894 9.434204 7.689467 5.975599 29 C 6.581108 7.145124 8.348375 6.620420 5.505802 30 C 7.542309 8.028149 9.449006 7.694515 6.305353 31 C 8.916467 9.353539 10.749542 8.998831 7.715508 32 H 1.094338 2.812372 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607266 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387187 5.615917 43 H 4.944807 5.449409 7.188721 5.797073 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821715 8.582021 6.943397 4.859583 46 H 4.565264 5.319868 6.249196 4.562529 3.713307 47 H 8.300212 8.702486 10.410439 8.674004 6.872180 48 H 7.043973 7.603588 8.609284 6.935468 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286218 6.826600 4.501886 4.967786 22 C 6.654424 7.289134 1.372956 8.007531 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917254 7.797268 1.469653 9.267137 9.165165 25 C 4.877487 4.314640 7.252744 5.542819 5.040404 26 C 9.117267 9.143814 2.509710 10.483642 10.510460 27 C 8.134056 7.595418 2.481103 9.431155 8.962630 28 C 10.316565 10.141581 3.778455 11.674562 11.520313 29 C 9.455111 8.764228 3.760558 10.735241 10.121023 30 C 10.473486 9.976798 4.270777 11.794310 11.348965 31 C 11.820095 11.195742 5.699069 13.126215 12.557832 32 H 2.736682 3.856283 4.305576 3.967597 4.823017 33 H 4.135622 4.487364 3.629010 5.466150 5.742806 34 H 2.891524 4.123744 4.787543 4.167548 5.117436 35 H 4.547957 3.839390 4.089614 5.566174 4.988427 36 H 3.346866 3.002572 5.342232 4.128437 3.842499 37 H 4.527262 4.630622 4.294417 5.488911 5.574103 38 H 4.015298 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781632 7.099872 4.361801 5.342947 43 H 7.572991 8.328512 2.219779 8.915404 9.581953 44 H 5.763336 4.862448 7.957138 6.323671 5.493020 45 H 9.229163 9.525499 2.744170 10.600341 10.868311 46 H 7.384912 6.650354 2.668779 8.634334 8.002535 47 H 11.240533 11.164848 4.653911 12.608447 12.543374 48 H 9.804613 8.857484 4.628133 11.028426 10.178939 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039603 8.845012 0.000000 24 C 7.829638 2.537068 9.800784 0.000000 25 C 2.089270 7.654281 5.589883 7.957333 0.000000 26 C 8.832677 3.023197 11.093405 1.402932 9.030893 27 C 8.047934 3.775624 9.772344 1.402361 7.829713 28 C 9.883719 4.406606 12.200201 2.424394 9.869760 29 C 9.186389 4.956929 11.007022 2.425275 8.778888 30 C 10.048907 5.215254 12.166248 2.801318 9.758954 31 C 11.281020 6.619916 13.437586 4.229629 10.842784 32 H 4.931904 4.210317 4.841202 5.685562 6.023754 33 H 3.201052 3.814162 6.125388 4.663088 3.870511 34 H 2.644231 4.596518 5.107455 6.057394 4.134354 35 H 6.395110 4.866668 5.723222 4.890117 6.515689 36 H 6.130186 5.780589 4.312062 6.390244 6.560776 37 H 6.992297 4.638643 5.929243 5.349213 7.579695 38 H 3.676265 5.656391 5.115772 5.627222 3.138912 39 H 4.673750 7.271880 3.372220 7.420030 4.258738 40 H 5.013411 8.508991 2.162167 9.982605 6.291855 41 H 5.752759 9.428336 2.144646 9.837151 5.505427 42 H 1.081205 6.933273 5.137673 8.217566 3.149054 43 H 7.602560 1.080620 9.816409 2.947110 8.460669 44 H 3.135041 8.473530 6.176475 8.521515 1.081467 45 H 8.943907 2.725098 11.329536 2.165031 9.367250 46 H 7.484379 4.041589 8.876809 2.146438 7.167059 47 H 10.711823 5.065641 13.185148 3.407463 10.756010 48 H 9.546908 5.899340 11.167857 3.408633 8.921491 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702528 5.025996 6.817220 6.260339 7.062911 34 H 7.053636 6.556002 8.283121 7.862491 8.645890 35 H 6.244953 4.653532 7.180722 5.842717 7.012852 36 H 7.699538 6.337448 8.754574 7.578603 8.706218 37 H 6.537517 5.502383 7.626155 6.755829 7.725574 38 H 6.922932 5.327608 7.787146 6.403535 7.564786 39 H 8.795937 7.039944 9.685880 8.116383 9.387819 40 H 11.140771 10.254017 12.380401 11.585547 12.589350 41 H 11.208735 9.502852 12.145387 10.583455 11.865324 42 H 9.153961 8.592545 10.284727 9.786735 10.578044 43 H 2.914426 4.322625 4.250864 5.322120 5.296485 44 H 9.592734 8.247035 10.320216 9.076823 10.086881 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383256 3.255800 0.000000 34 H 10.010134 2.600612 1.779354 0.000000 35 H 8.253080 3.058782 4.262407 4.742004 0.000000 36 H 9.983796 2.497201 4.715111 4.522254 1.776199 37 H 9.031814 2.474098 4.856208 4.871228 1.774236 38 H 8.735649 4.031688 2.595636 3.460936 3.485599 39 H 10.538123 4.316431 4.524816 4.583169 3.536987 40 H 13.947921 4.492467 6.144168 4.647935 6.436412 41 H 13.011150 5.802987 6.595909 6.117648 5.550407 42 H 11.856009 4.892686 3.584183 2.543371 6.828182 43 H 6.630471 5.142544 4.653839 5.377283 5.923112 44 H 11.074935 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841220 5.856320 7.034278 6.728325 46 H 4.595253 5.568601 4.593195 6.087262 3.763488 47 H 2.674679 8.952489 7.678757 9.101130 8.210790 48 H 2.674657 8.044199 6.785218 8.412962 6.041955 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162430 4.703817 2.407404 0.000000 40 H 4.931206 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282099 4.762327 2.498997 4.299214 42 H 6.394150 7.165920 4.506788 5.344417 4.653165 43 H 6.815874 5.598955 6.650982 8.332530 9.348858 44 H 7.244243 8.325867 3.662453 4.640437 7.107584 45 H 8.027104 6.782299 7.417465 9.289713 11.168854 46 H 5.484326 4.851079 4.469510 6.039991 9.508660 47 H 9.750143 8.557798 8.798278 10.735760 13.276488 48 H 7.809746 7.143755 6.524837 8.104696 11.935966 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473571 7.597256 0.000000 44 H 5.767292 4.166342 9.282214 0.000000 45 H 11.639331 9.143404 2.246281 10.010485 0.000000 46 H 8.494843 8.088651 4.796005 7.561178 4.296996 47 H 13.190812 11.066206 4.697560 11.211953 2.451821 48 H 10.536339 10.233297 6.345079 9.105579 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872303369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3374 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3036 1656. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000002885 -0.000001962 2 9 0.000000306 -0.000002233 -0.000000702 3 9 -0.000000140 0.000001162 -0.000000198 4 8 -0.000000197 0.000001335 0.000000544 5 7 -0.000000043 -0.000001030 0.000002768 6 7 0.000000051 -0.000000150 -0.000001262 7 7 -0.000000229 0.000000300 0.000003455 8 7 -0.000000083 -0.000001132 0.000004826 9 7 -0.000000336 0.000002446 0.000000001 10 6 0.000000004 -0.000000003 0.000000103 11 6 0.000000148 -0.000000347 -0.000001553 12 6 0.000000095 -0.000001334 0.000001214 13 6 -0.000000027 0.000000338 0.000000007 14 6 0.000000032 0.000001013 -0.000002630 15 6 0.000000219 -0.000000997 -0.000001539 16 6 0.000000133 -0.000000805 -0.000000374 17 6 -0.000000221 0.000001768 0.000000319 18 6 0.000000242 -0.000001073 -0.000001349 19 6 0.000000060 -0.000000564 -0.000000486 20 6 -0.000000269 0.000002073 0.000000251 21 6 -0.000000013 -0.000001803 0.000003517 22 6 0.000000396 -0.000002555 -0.000001697 23 6 -0.000000070 0.000000898 -0.000000097 24 6 0.000000104 -0.000000317 -0.000001077 25 6 -0.000000359 0.000000192 0.000004753 26 6 0.000000172 -0.000001129 -0.000001176 27 6 -0.000000125 0.000001221 -0.000000670 28 6 0.000000082 -0.000000426 -0.000000863 29 6 -0.000000253 0.000001947 -0.000000460 30 6 -0.000000157 0.000001108 -0.000000486 31 6 -0.000000036 0.000001934 -0.000000343 32 1 0.000000263 -0.000001289 -0.000001990 33 1 0.000000084 -0.000001395 0.000001334 34 1 0.000000233 -0.000002374 0.000000813 35 1 -0.000000098 0.000001922 -0.000002256 36 1 -0.000000017 0.000001428 -0.000002695 37 1 0.000000144 0.000000673 -0.000003807 38 1 -0.000000270 0.000001400 0.000001685 39 1 -0.000000352 0.000002669 0.000000598 40 1 0.000000227 -0.000001477 -0.000000758 41 1 -0.000000404 0.000003202 0.000000506 42 1 0.000000166 -0.000002908 0.000003154 43 1 0.000000530 -0.000003468 -0.000001836 44 1 -0.000000445 0.000001020 0.000005628 45 1 0.000000345 -0.000002320 -0.000001462 46 1 -0.000000182 0.000001864 -0.000000621 47 1 0.000000193 -0.000001049 -0.000000982 48 1 -0.000000358 0.000003151 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 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= 4.91D-11 DEPred=-2.49D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00171 0.00272 0.00336 0.00470 Eigenvalues --- 0.00549 0.00994 0.01245 0.01485 0.01578 Eigenvalues --- 0.01698 0.01807 0.01941 0.01967 0.02071 Eigenvalues --- 0.02124 0.02145 0.02152 0.02172 0.02193 Eigenvalues --- 0.02202 0.02206 0.02223 0.02237 0.02244 Eigenvalues --- 0.02268 0.02277 0.02283 0.02295 0.02476 Eigenvalues --- 0.02520 0.02877 0.02981 0.03822 0.04767 Eigenvalues --- 0.04878 0.04962 0.05420 0.05476 0.05619 Eigenvalues --- 0.05702 0.05904 0.06186 0.06487 0.07078 Eigenvalues --- 0.07127 0.08130 0.08969 0.09281 0.12192 Eigenvalues --- 0.13143 0.14486 0.15027 0.15411 0.15964 Eigenvalues --- 0.16001 0.16005 0.16007 0.16014 0.16036 Eigenvalues --- 0.16058 0.16118 0.16167 0.16575 0.16806 Eigenvalues --- 0.17690 0.18544 0.20257 0.21641 0.21928 Eigenvalues --- 0.22459 0.22791 0.23281 0.23708 0.24044 Eigenvalues --- 0.24195 0.24319 0.24610 0.24886 0.24970 Eigenvalues --- 0.25039 0.25259 0.25910 0.26634 0.26963 Eigenvalues --- 0.27986 0.28504 0.29465 0.29961 0.31028 Eigenvalues --- 0.32207 0.33057 0.33945 0.34437 0.34473 Eigenvalues --- 0.34527 0.34563 0.34824 0.35231 0.35316 Eigenvalues --- 0.35405 0.35438 0.35466 0.35525 0.35564 Eigenvalues --- 0.35619 0.35695 0.35869 0.35986 0.36480 Eigenvalues --- 0.36674 0.41189 0.42212 0.42516 0.42797 Eigenvalues --- 0.42877 0.43732 0.45051 0.45465 0.46109 Eigenvalues --- 0.46512 0.47044 0.47580 0.47640 0.47739 Eigenvalues --- 0.48585 0.48929 0.50207 0.50346 0.52480 Eigenvalues --- 0.53218 0.54564 0.55982 0.57267 0.61638 Eigenvalues --- 0.63696 0.65427 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.19061499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32894 0.67106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 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0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07367 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1.13338 -0.00000 -0.00000 0.00000 -0.00000 1.13338 D44 -0.96765 -0.00000 -0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 0.00000 -0.00000 0.00000 -0.00000 -0.95887 D46 -3.04337 0.00000 -0.00000 0.00000 -0.00000 -3.04337 D47 1.13878 0.00000 -0.00000 0.00000 -0.00000 1.13878 D48 -3.09565 0.00000 0.00000 -0.00000 0.00000 -3.09565 D49 0.04991 -0.00000 0.00000 -0.00000 0.00000 0.04991 D50 1.12691 -0.00000 0.00000 -0.00000 0.00000 1.12691 D51 -2.01072 -0.00000 0.00000 -0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 0.00000 -0.00000 0.00000 -0.98610 D53 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 -0.00000 -0.00000 0.00000 -0.00000 1.12691 D55 -0.97567 -0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 -0.00000 0.00000 -0.00000 -3.06440 D57 -1.06922 0.00000 -0.00000 0.00000 -0.00000 -1.06922 D58 3.11139 0.00000 -0.00000 0.00000 -0.00000 3.11139 D59 1.02266 0.00000 -0.00000 0.00000 -0.00000 1.02266 D60 -3.11721 -0.00000 -0.00000 0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 0.00000 -0.00000 -1.02533 D63 1.91780 -0.00000 0.00000 -0.00000 0.00000 1.91780 D64 -1.25110 -0.00000 0.00000 -0.00000 0.00000 -1.25109 D65 -2.18521 -0.00000 0.00000 -0.00000 0.00000 -2.18521 D66 0.92908 0.00000 0.00000 -0.00000 0.00000 0.92908 D67 -0.12010 -0.00000 0.00000 -0.00000 0.00000 -0.12010 D68 2.99419 0.00000 0.00000 -0.00000 0.00000 2.99419 D69 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 -0.00000 0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 -0.00000 0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 0.00000 -3.12943 D77 -3.13860 -0.00000 0.00000 -0.00000 0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D79 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D88 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11929 -0.00000 -0.00001 0.00000 -0.00001 -3.11930 D90 0.02254 -0.00000 -0.00001 0.00000 -0.00001 0.02253 D91 0.02112 -0.00000 -0.00001 0.00000 -0.00001 0.02111 D92 -3.12023 -0.00000 -0.00001 0.00000 -0.00001 -3.12024 D93 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 0.00000 -0.00000 0.00194 D103 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D106 0.00080 -0.00000 0.00000 -0.00000 0.00000 0.00080 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.526029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701256 2.561146 2 9 0 -3.564274 -1.136538 1.728040 3 9 0 -6.998702 -1.092966 -1.444068 4 8 0 -0.864833 0.296920 -1.249655 5 7 0 -2.136019 2.031918 0.742830 6 7 0 1.551055 -1.019862 0.226889 7 7 0 -1.833997 2.740194 -0.365517 8 7 0 -3.515826 3.729771 0.759995 9 7 0 8.659838 0.910589 -1.678147 10 6 0 -1.554992 -0.206819 -0.135056 11 6 0 -0.884043 -1.560008 0.255007 12 6 0 -1.434359 0.798748 1.032755 13 6 0 -3.029967 -0.450546 -0.476197 14 6 0 -0.801524 -2.504284 -0.945448 15 6 0 0.479770 -1.381625 0.865126 16 6 0 -3.962329 -0.899189 0.459721 17 6 0 -3.507838 -0.231906 -1.769787 18 6 0 2.651012 -0.965483 1.052719 19 6 0 -5.296970 -1.122615 0.166496 20 6 0 -4.838917 -0.442227 -2.115259 21 6 0 -3.140265 2.632375 1.397618 22 6 0 2.402193 -1.304173 2.359771 23 6 0 -5.712397 -0.884573 -1.134737 24 6 0 3.947887 -0.566658 0.487976 25 6 0 -2.691322 3.746102 -0.312093 26 6 0 5.110712 -0.517452 1.271326 27 6 0 4.034002 -0.224301 -0.869224 28 6 0 6.322856 -0.138583 0.720269 29 6 0 5.241287 0.156084 -1.432107 30 6 0 6.395143 0.201139 -0.638438 31 6 0 7.643569 0.592254 -1.211618 32 1 0 -1.525270 -2.012115 1.017898 33 1 0 -0.377227 1.029855 1.187182 34 1 0 -1.850594 0.392123 1.954377 35 1 0 -0.146633 -2.086585 -1.711564 36 1 0 -1.792521 -2.664873 -1.377618 37 1 0 -0.401244 -3.472227 -0.633102 38 1 0 -1.066720 1.250763 -1.305433 39 1 0 -2.801722 0.105997 -2.519875 40 1 0 -5.983995 -1.469798 0.928928 41 1 0 -5.197449 -0.269377 -3.123673 42 1 0 -3.552930 2.246197 2.319344 43 1 0 3.084808 -1.343959 3.196547 44 1 0 -2.712735 4.514229 -1.073074 45 1 0 5.075796 -0.778136 2.323857 46 1 0 3.135935 -0.261006 -1.475313 47 1 0 7.215844 -0.104396 1.335073 48 1 0 5.296847 0.419094 -2.483115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596163 4.267136 6.292371 0.000000 5 N 5.057248 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332322 8.711819 3.122597 4.813946 7 N 5.913735 4.733486 6.521546 2.773188 1.349557 8 N 7.137441 4.961896 6.344060 4.780264 2.187891 9 N 9.346041 12.853861 15.787935 9.554033 11.120658 10 C 3.849527 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655173 2.960623 6.377707 2.405325 1.448133 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917948 4.080570 6.375379 2.818385 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249059 3.613355 3.610214 2.745118 3.649662 18 C 2.535363 6.254207 9.968309 4.388138 5.656511 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647120 21 C 5.939143 3.807054 6.069669 4.200000 1.340823 22 C 1.710497 6.002159 10.143502 5.124931 5.859981 23 C 7.489832 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635122 11.128235 5.189162 6.620533 25 C 7.055240 5.363241 6.576584 4.013968 2.087977 26 C 4.698415 8.709032 12.423465 6.536489 7.700241 27 C 4.972845 8.081569 11.081768 4.941152 6.764496 28 C 6.072906 9.988336 13.529934 7.465463 8.732935 29 C 6.289796 9.444326 12.303560 6.110468 7.916675 30 C 6.761410 10.323739 13.480313 7.286289 8.834047 31 C 8.185730 11.715206 14.740763 8.513611 10.076351 32 H 2.767325 2.329909 6.071620 3.302971 4.099132 33 H 3.258660 3.891407 7.434633 2.590971 2.072421 34 H 3.393657 2.307537 6.344913 3.353597 2.058699 35 H 4.382882 4.941026 6.928902 2.531850 5.190739 36 H 4.786457 3.888449 5.438716 3.106316 5.164701 37 H 3.829678 4.586414 7.060099 3.847275 5.932811 38 H 5.193043 4.597710 6.379710 0.976569 2.439054 39 H 6.457733 4.491120 4.495499 2.324102 3.846761 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351491 5.192143 2.596899 4.754387 5.442257 42 H 5.844801 3.434044 6.098083 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169348 6.683884 44 H 7.989674 6.364159 7.067374 4.607779 3.129213 45 H 4.428915 8.668002 12.652663 7.015469 7.899768 46 H 4.904780 7.478023 10.168776 4.045781 6.162074 47 H 6.771401 10.836544 14.517376 8.493481 9.611032 48 H 7.113951 9.933443 12.431672 6.285113 8.261684 6 7 8 9 10 6 N 0.000000 7 N 5.093873 0.000000 8 N 6.965379 2.252685 0.000000 9 N 7.608587 10.732708 12.733386 0.000000 10 C 3.231033 2.969148 4.488065 10.390980 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587403 2.425713 3.605246 10.452479 1.545800 13 C 4.669499 3.409313 4.386260 11.830000 1.533406 14 C 3.018694 5.376511 7.009951 10.085414 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553584 16 C 5.519618 4.296036 4.660129 12.929226 2.574570 17 C 5.495452 3.688780 4.700505 12.221540 2.546877 18 C 1.376538 5.988217 7.756352 6.861724 4.435860 19 C 6.849062 5.215027 5.202918 14.224243 3.864196 20 C 6.830159 4.713698 5.236719 13.573414 3.841978 21 C 6.059532 2.196954 1.323589 12.315328 3.594885 22 C 2.313969 6.459830 7.932391 7.769689 4.804962 23 C 7.391216 5.364012 5.450422 14.494104 4.329288 24 C 2.453236 6.715200 8.616282 5.392293 5.549714 25 C 6.403333 1.322766 1.352570 11.779434 4.116815 26 C 3.743584 7.843500 9.628994 4.830630 6.819531 27 C 2.828322 6.593585 8.676920 4.831220 5.637035 28 C 4.877516 8.717829 10.571916 3.509222 7.924439 29 C 4.213422 7.607554 9.708943 3.509459 6.928451 30 C 5.069992 8.616266 10.612925 2.590976 7.976495 31 C 6.464282 9.754681 11.758545 1.162664 9.295753 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973512 2.730991 4.162071 9.481186 2.159816 34 H 4.068063 3.300852 3.916560 11.132530 2.193591 35 H 2.788843 5.287422 7.161708 9.302586 2.828847 36 H 4.057093 5.499166 6.959213 11.051065 2.764492 37 H 3.250408 6.381110 7.969323 10.119506 3.498868 38 H 3.788997 1.921083 4.050875 9.739639 1.932029 39 H 5.268675 3.537901 4.939557 11.520557 2.709161 40 H 7.581047 6.051620 5.758117 15.063363 4.726865 41 H 7.571777 5.289400 5.822707 13.982356 4.712032 42 H 6.410629 3.226026 2.152659 12.919577 4.004138 43 H 3.358020 7.318691 8.674554 7.741226 5.824122 44 H 7.106052 2.102384 2.149528 11.945198 4.950610 45 H 4.108467 8.207108 9.827658 5.631446 7.095069 46 H 2.446467 5.910929 8.072722 5.650423 4.878936 47 H 5.844312 9.637600 11.410535 3.492106 8.893781 48 H 4.842073 7.792347 9.956985 3.492742 7.269996 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450076 5.905613 4.275580 2.218706 19 C 4.435433 4.400205 2.450312 4.832645 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431427 22 C 3.910861 4.571913 6.187064 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174550 6.526059 24 C 4.938479 5.579399 7.045109 5.325975 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680363 8.326402 6.619375 4.728362 27 C 5.218734 5.879382 7.078511 5.346630 4.120671 28 C 7.360456 7.819887 9.434201 7.689470 5.975599 29 C 6.581109 7.145125 8.348377 6.620420 5.505803 30 C 7.542310 8.028146 9.449006 7.694517 6.305353 31 C 8.916467 9.353536 10.749542 8.998833 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829964 4.230686 3.124620 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781573 3.745987 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607268 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919306 6.387188 5.615916 43 H 4.944806 5.449409 7.188721 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979241 45 H 6.356976 6.821703 8.582017 6.943402 4.859583 46 H 4.565264 5.319876 6.249201 4.562525 3.713307 47 H 8.300212 8.702476 10.410436 8.674009 6.872180 48 H 7.043973 7.603592 8.609288 6.935466 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286219 6.826597 4.501887 4.967787 22 C 6.654423 7.289134 1.372956 8.007529 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917253 7.797269 1.469653 9.267137 9.165165 25 C 4.877487 4.314640 7.252743 5.542819 5.040404 26 C 9.117264 9.143813 2.509710 10.483640 10.510459 27 C 8.134057 7.595422 2.481104 9.431157 8.962634 28 C 10.316562 10.141580 3.778455 11.674559 11.520313 29 C 9.455113 8.764231 3.760558 10.735243 10.121027 30 C 10.473486 9.976799 4.270777 11.794310 11.348966 31 C 11.820095 11.195744 5.699069 13.126215 12.557834 32 H 2.736682 3.856282 4.305576 3.967596 4.823016 33 H 4.135622 4.487363 3.629007 5.466149 5.742806 34 H 2.891523 4.123744 4.787541 4.167547 5.117436 35 H 4.547958 3.839391 4.089615 5.566176 4.988428 36 H 3.346868 3.002572 5.342233 4.128439 3.842500 37 H 4.527263 4.630622 4.294418 5.488913 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781634 7.099868 4.361803 5.342948 43 H 7.572990 8.328512 2.219779 8.915402 9.581953 44 H 5.763336 4.862448 7.957137 6.323671 5.493019 45 H 9.229158 9.525495 2.744169 10.600337 10.868308 46 H 7.384916 6.650360 2.668779 8.634338 8.002540 47 H 11.240529 11.164846 4.653911 12.608444 12.543373 48 H 9.804616 8.857490 4.628133 11.028429 10.178945 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039604 8.845012 0.000000 24 C 7.829633 2.537068 9.800784 0.000000 25 C 2.089270 7.654282 5.589882 7.957330 0.000000 26 C 8.832665 3.023196 11.093404 1.402932 9.030882 27 C 8.047936 3.775624 9.772347 1.402361 7.829718 28 C 9.883708 4.406605 12.200200 2.424394 9.869750 29 C 9.186390 4.956929 11.007025 2.425275 8.778892 30 C 10.048902 5.215254 12.166249 2.801318 9.758950 31 C 11.281015 6.619915 13.437588 4.229629 10.842780 32 H 4.931905 4.210317 4.841201 5.685562 6.023754 33 H 3.201051 3.814162 6.125388 4.663085 3.870511 34 H 2.644231 4.596517 5.107455 6.057391 4.134354 35 H 6.395110 4.866668 5.723224 4.890118 6.515688 36 H 6.130187 5.780589 4.312064 6.390245 6.560777 37 H 6.992298 4.638643 5.929244 5.349215 7.579695 38 H 3.676265 5.656393 5.115771 5.627221 3.138912 39 H 4.673751 7.271881 3.372220 7.420031 4.258738 40 H 5.013412 8.508989 2.162167 9.982604 6.291855 41 H 5.752760 9.428336 2.144646 9.837152 5.505427 42 H 1.081205 6.933271 5.137674 8.217561 3.149054 43 H 7.602559 1.080620 9.816408 2.947110 8.460670 44 H 3.135041 8.473531 6.176475 8.521513 1.081467 45 H 8.943890 2.725097 11.329533 2.165031 9.367234 46 H 7.484389 4.041590 8.876813 2.146438 7.167072 47 H 10.711808 5.065640 13.185146 3.407463 10.755995 48 H 9.546914 5.899340 11.167862 3.408633 8.921500 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137020 8.074143 7.515976 8.388974 33 H 5.702518 5.025998 6.817212 6.260340 7.062907 34 H 7.053628 6.556003 8.283113 7.862491 8.645886 35 H 6.244957 4.653531 7.180725 5.842717 7.012854 36 H 7.699542 6.337447 8.754577 7.578603 8.706219 37 H 6.537523 5.502381 7.626161 6.755828 7.725577 38 H 6.922928 5.327613 7.787142 6.403539 7.564786 39 H 8.795937 7.039948 9.685880 8.116387 9.387821 40 H 11.140768 10.254018 12.380398 11.585548 12.589350 41 H 11.208735 9.502856 12.145387 10.583460 11.865327 42 H 9.153949 8.592547 10.284715 9.786736 10.578038 43 H 2.914425 4.322625 4.250863 5.322120 5.296485 44 H 9.592724 8.247041 10.320206 9.076827 10.086878 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383252 3.255801 0.000000 34 H 10.010131 2.600613 1.779354 0.000000 35 H 8.253083 3.058782 4.262406 4.742004 0.000000 36 H 9.983798 2.497201 4.715111 4.522255 1.776199 37 H 9.031817 2.474098 4.856208 4.871228 1.774236 38 H 8.735649 4.031688 2.595636 3.460937 3.485598 39 H 10.538125 4.316430 4.524816 4.583169 3.536987 40 H 13.947921 4.492466 6.144168 4.647935 6.436413 41 H 13.011153 5.802986 6.595909 6.117648 5.550409 42 H 11.856003 4.892687 3.584183 2.543371 6.828183 43 H 6.630471 5.142544 4.653840 5.377282 5.923112 44 H 11.074932 6.955243 4.764894 5.186570 7.110787 45 H 4.579412 6.841220 5.856306 7.034266 6.728330 46 H 4.595253 5.568601 4.593203 6.087268 3.763483 47 H 2.674679 8.952489 7.678746 9.101120 8.210794 48 H 2.674657 8.044199 6.785221 8.412965 6.041953 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816796 0.000000 39 H 3.162430 4.703817 2.407403 0.000000 40 H 4.931208 6.133251 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394152 7.165922 4.506788 5.344419 4.653166 43 H 6.815873 5.598955 6.650984 8.332531 9.348856 44 H 7.244243 8.325867 3.662454 4.640438 7.107583 45 H 8.027108 6.782308 7.417458 9.289710 11.168849 46 H 5.484323 4.851072 4.469521 6.039998 9.508663 47 H 9.750147 8.557806 8.798272 10.735759 13.276484 48 H 7.809745 7.143751 6.524845 8.104703 11.935969 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473571 7.597254 0.000000 44 H 5.767292 4.166342 9.282216 0.000000 45 H 11.639329 9.143386 2.246280 10.010469 0.000000 46 H 8.494849 8.088659 4.796006 7.561191 4.296996 47 H 13.190811 11.066190 4.697559 11.211938 2.451821 48 H 10.536345 10.233302 6.345079 9.105589 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623245 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872533257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2427 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2784 2534. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000002891 -0.000001916 2 9 0.000000304 -0.000002229 -0.000000711 3 9 -0.000000122 0.000001161 -0.000000193 4 8 -0.000000185 0.000001337 0.000000561 5 7 -0.000000035 -0.000001040 0.000002745 6 7 0.000000113 -0.000000191 -0.000001245 7 7 -0.000000194 0.000000301 0.000003438 8 7 -0.000000105 -0.000001157 0.000004804 9 7 -0.000000384 0.000002431 0.000000014 10 6 -0.000000002 0.000000032 0.000000072 11 6 0.000000151 -0.000000375 -0.000001553 12 6 0.000000092 -0.000001308 0.000001212 13 6 -0.000000031 0.000000329 0.000000014 14 6 0.000000035 0.000001012 -0.000002642 15 6 0.000000227 -0.000000966 -0.000001551 16 6 0.000000113 -0.000000814 -0.000000357 17 6 -0.000000243 0.000001771 0.000000294 18 6 0.000000218 -0.000001041 -0.000001385 19 6 0.000000090 -0.000000565 -0.000000463 20 6 -0.000000261 0.000002073 0.000000260 21 6 -0.000000040 -0.000001769 0.000003535 22 6 0.000000411 -0.000002544 -0.000001728 23 6 -0.000000096 0.000000896 -0.000000129 24 6 0.000000103 -0.000000314 -0.000001065 25 6 -0.000000351 0.000000174 0.000004803 26 6 0.000000113 -0.000001149 -0.000001191 27 6 -0.000000152 0.000001215 -0.000000615 28 6 0.000000069 -0.000000492 -0.000000670 29 6 -0.000000420 0.000001951 -0.000000549 30 6 -0.000000260 0.000001081 -0.000000459 31 6 0.000000254 0.000002018 -0.000000460 32 1 0.000000258 -0.000001284 -0.000001981 33 1 0.000000092 -0.000001399 0.000001334 34 1 0.000000230 -0.000002377 0.000000812 35 1 -0.000000099 0.000001922 -0.000002252 36 1 -0.000000017 0.000001431 -0.000002693 37 1 0.000000141 0.000000674 -0.000003801 38 1 -0.000000269 0.000001406 0.000001683 39 1 -0.000000351 0.000002673 0.000000607 40 1 0.000000220 -0.000001480 -0.000000761 41 1 -0.000000407 0.000003200 0.000000507 42 1 0.000000162 -0.000002915 0.000003154 43 1 0.000000510 -0.000003463 -0.000001847 44 1 -0.000000438 0.000001013 0.000005628 45 1 0.000000378 -0.000002342 -0.000001491 46 1 -0.000000165 0.000001887 -0.000000611 47 1 0.000000237 -0.000001070 -0.000000995 48 1 -0.000000336 0.000003189 -0.000000162 ------------------------------------------------------------------- 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 0.000000421 RMS 0.000000037 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 71 DE= -2.27D-11 DEPred=-3.53D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00176 0.00266 0.00333 0.00470 Eigenvalues --- 0.00549 0.00993 0.01241 0.01483 0.01585 Eigenvalues --- 0.01689 0.01807 0.01936 0.01973 0.02070 Eigenvalues --- 0.02126 0.02148 0.02153 0.02171 0.02193 Eigenvalues --- 0.02199 0.02207 0.02222 0.02237 0.02245 Eigenvalues --- 0.02268 0.02277 0.02283 0.02292 0.02477 Eigenvalues --- 0.02520 0.02869 0.02995 0.03819 0.04697 Eigenvalues --- 0.04843 0.04954 0.05422 0.05466 0.05619 Eigenvalues --- 0.05697 0.05893 0.06184 0.06492 0.07082 Eigenvalues --- 0.07115 0.08130 0.08911 0.09276 0.12168 Eigenvalues --- 0.13062 0.14358 0.14805 0.15337 0.15961 Eigenvalues --- 0.15999 0.16004 0.16007 0.16013 0.16032 Eigenvalues --- 0.16057 0.16110 0.16167 0.16586 0.16826 Eigenvalues --- 0.17699 0.18468 0.20101 0.21647 0.21979 Eigenvalues --- 0.22457 0.22785 0.23269 0.23650 0.24010 Eigenvalues --- 0.24144 0.24310 0.24593 0.24888 0.24960 Eigenvalues --- 0.25046 0.25195 0.25901 0.26599 0.26870 Eigenvalues --- 0.27748 0.28495 0.29455 0.29855 0.31041 Eigenvalues --- 0.32167 0.32999 0.33910 0.34435 0.34469 Eigenvalues --- 0.34524 0.34547 0.34820 0.35220 0.35321 Eigenvalues --- 0.35404 0.35435 0.35460 0.35517 0.35561 Eigenvalues --- 0.35624 0.35686 0.35869 0.35988 0.36438 Eigenvalues --- 0.36503 0.41278 0.42333 0.42480 0.42682 Eigenvalues --- 0.42943 0.43417 0.45086 0.45474 0.46015 Eigenvalues --- 0.46379 0.47005 0.47559 0.47600 0.47729 Eigenvalues --- 0.48525 0.48927 0.50008 0.50169 0.52462 Eigenvalues --- 0.53214 0.54492 0.55983 0.57267 0.61626 Eigenvalues --- 0.63630 0.65268 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.19500332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62791 0.37209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 -0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 -0.00000 -0.00000 -0.00000 1.96969 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 -0.00000 0.00000 0.00000 1.92532 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 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0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 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=-1.519873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701242 2.561149 2 9 0 -3.564276 -1.136542 1.728038 3 9 0 -6.998698 -1.092972 -1.444076 4 8 0 -0.864832 0.296925 -1.249651 5 7 0 -2.136026 2.031919 0.742834 6 7 0 1.551057 -1.019860 0.226890 7 7 0 -1.834002 2.740197 -0.365510 8 7 0 -3.515838 3.729767 0.759997 9 7 0 8.659843 0.910572 -1.678155 10 6 0 -1.554992 -0.206816 -0.135053 11 6 0 -0.884042 -1.560004 0.255010 12 6 0 -1.434364 0.798750 1.032759 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801521 -2.504279 -0.945446 15 6 0 0.479772 -1.381619 0.865128 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507836 -0.231904 -1.769788 18 6 0 2.651014 -0.965478 1.052720 19 6 0 -5.296969 -1.122620 0.166490 20 6 0 -4.838914 -0.442227 -2.115263 21 6 0 -3.140276 2.632372 1.397620 22 6 0 2.402194 -1.304162 2.359774 23 6 0 -5.712395 -0.884577 -1.134743 24 6 0 3.947889 -0.566657 0.487976 25 6 0 -2.691330 3.746102 -0.312088 26 6 0 5.110715 -0.517455 1.271324 27 6 0 4.034004 -0.224301 -0.869225 28 6 0 6.322860 -0.138590 0.720265 29 6 0 5.241289 0.156079 -1.432110 30 6 0 6.395147 0.201131 -0.638442 31 6 0 7.643573 0.592241 -1.211625 32 1 0 -1.525267 -2.012113 1.017900 33 1 0 -0.377233 1.029859 1.187189 34 1 0 -1.850600 0.392123 1.954380 35 1 0 -0.146631 -2.086579 -1.711562 36 1 0 -1.792518 -2.664870 -1.377616 37 1 0 -0.401240 -3.472222 -0.633100 38 1 0 -1.066720 1.250769 -1.305427 39 1 0 -2.801719 0.106002 -2.519874 40 1 0 -5.983994 -1.469807 0.928921 41 1 0 -5.197444 -0.269376 -3.123677 42 1 0 -3.552943 2.246191 2.319344 43 1 0 3.084808 -1.343943 3.196550 44 1 0 -2.712742 4.514231 -1.073068 45 1 0 5.075800 -0.778139 2.323855 46 1 0 3.135936 -0.261004 -1.475313 47 1 0 7.215849 -0.104406 1.335068 48 1 0 5.296849 0.419088 -2.483118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596159 4.267136 6.292371 0.000000 5 N 5.057242 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332325 8.711819 3.122598 4.813952 7 N 5.913728 4.733487 6.521548 2.773188 1.349557 8 N 7.137436 4.961897 6.344058 4.780264 2.187891 9 N 9.346042 12.853867 15.787935 9.554036 11.120674 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655168 2.960624 6.377707 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080568 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832193 3.016249 4.302278 16 C 5.222216 1.350340 3.589083 3.734585 3.465105 17 C 6.249058 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968309 4.388137 5.656516 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647119 21 C 5.939138 3.807054 6.069666 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124927 5.859980 23 C 7.489833 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128235 5.189163 6.620542 25 C 7.055234 5.363242 6.576584 4.013968 2.087977 26 C 4.698415 8.709036 12.423466 6.536489 7.700251 27 C 4.972845 8.081572 11.081767 4.941153 6.764505 28 C 6.072906 9.988342 13.529935 7.465465 8.732948 29 C 6.289796 9.444330 12.303559 6.110470 7.916687 30 C 6.761411 10.323744 13.480313 7.286291 8.834060 31 C 8.185731 11.715212 14.740763 8.513614 10.076366 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258653 3.891407 7.434633 2.590971 2.072421 34 H 3.393653 2.307538 6.344913 3.353597 2.058699 35 H 4.382884 4.941024 6.928898 2.531851 5.190740 36 H 4.786459 3.888444 5.438713 3.106318 5.164701 37 H 3.829683 4.586412 7.060097 3.847275 5.932811 38 H 5.193038 4.597711 6.379711 0.976569 2.439053 39 H 6.457732 4.491120 4.495499 2.324102 3.846760 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351491 5.192143 2.596899 4.754388 5.442256 42 H 5.844798 3.434043 6.098079 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169344 6.683882 44 H 7.989667 6.364161 7.067375 4.607778 3.129213 45 H 4.428915 8.668007 12.652665 7.015469 7.899777 46 H 4.904780 7.478025 10.168773 4.045782 6.162082 47 H 6.771401 10.836550 14.517378 8.493483 9.611045 48 H 7.113951 9.933446 12.431670 6.285116 8.261696 6 7 8 9 10 6 N 0.000000 7 N 5.093878 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608587 10.732723 12.733407 0.000000 10 C 3.231035 2.969149 4.488064 10.390985 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587409 2.425713 3.605245 10.452491 1.545800 13 C 4.669500 3.409314 4.386258 11.830003 1.533406 14 C 3.018691 5.376512 7.009949 10.085409 2.550058 15 C 1.298410 4.884402 6.488622 8.867693 2.553583 16 C 5.519619 4.296037 4.660128 12.929229 2.574570 17 C 5.495452 3.688781 4.700501 12.221540 2.546878 18 C 1.376538 5.988219 7.756358 6.861724 4.435861 19 C 6.849063 5.215029 5.202917 14.224246 3.864196 20 C 6.830159 4.713699 5.236715 13.573414 3.841978 21 C 6.059539 2.196954 1.323589 12.315348 3.594885 22 C 2.313969 6.459827 7.932391 7.769690 4.804961 23 C 7.391216 5.364013 5.450419 14.494104 4.329288 24 C 2.453236 6.715206 8.616292 5.392293 5.549717 25 C 6.403338 1.322766 1.352570 11.779452 4.116815 26 C 3.743584 7.843508 9.629007 4.830631 6.819534 27 C 2.828322 6.593593 8.676931 4.831220 5.637037 28 C 4.877516 8.717839 10.571932 3.509223 7.924442 29 C 4.213422 7.607564 9.708957 3.509460 6.928455 30 C 5.069992 8.616277 10.612941 2.590976 7.976498 31 C 6.464283 9.754694 11.758564 1.162664 9.295757 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973520 2.730990 4.162072 9.481200 2.159816 34 H 4.068069 3.300852 3.916560 11.132543 2.193591 35 H 2.788841 5.287424 7.161707 9.302581 2.828847 36 H 4.057091 5.499167 6.959211 11.051061 2.764492 37 H 3.250404 6.381110 7.969322 10.119498 3.498868 38 H 3.788998 1.921083 4.050875 9.739645 1.932029 39 H 5.268675 3.537901 4.939554 11.520556 2.709161 40 H 7.581049 6.051622 5.758117 15.063367 4.726865 41 H 7.571776 5.289401 5.822703 13.982354 4.712032 42 H 6.410637 3.226026 2.152659 12.919598 4.004137 43 H 3.358020 7.318686 8.674553 7.741227 5.824121 44 H 7.106056 2.102384 2.149528 11.945216 4.950610 45 H 4.108467 8.207115 9.827671 5.631447 7.095071 46 H 2.446467 5.910935 8.072730 5.650423 4.878938 47 H 5.844312 9.637610 11.410552 3.492107 8.893784 48 H 4.842073 7.792358 9.957000 3.492742 7.269999 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450080 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609395 6.111049 5.431428 22 C 3.910861 4.571912 6.187064 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938478 5.579407 7.045111 5.325972 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169028 6.680372 8.326404 6.619371 4.728362 27 C 5.218733 5.879390 7.078512 5.346626 4.120671 28 C 7.360456 7.819897 9.434204 7.689466 5.975599 29 C 6.581108 7.145134 8.348379 6.620416 5.505803 30 C 7.542310 8.028157 9.449009 7.694513 6.305353 31 C 8.916467 9.353548 10.749545 8.998828 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124622 35 H 2.165285 4.185055 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781574 3.745986 39 H 3.762052 3.869206 2.130365 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464682 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919303 6.387186 5.615918 43 H 4.944806 5.449408 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821711 8.582019 6.943399 4.859583 46 H 4.565264 5.319882 6.249201 4.562522 3.713307 47 H 8.300212 8.702486 10.410439 8.674005 6.872180 48 H 7.043973 7.603602 8.609289 6.935462 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814404 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286216 6.826604 4.501885 4.967784 22 C 6.654425 7.289133 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797268 1.469653 9.267138 9.165165 25 C 4.877488 4.314639 7.252746 5.542820 5.040403 26 C 9.117267 9.143813 2.509709 10.483642 10.510459 27 C 8.134059 7.595421 2.481103 9.431157 8.962632 28 C 10.316565 10.141580 3.778455 11.674562 11.520313 29 C 9.455115 8.764231 3.760558 10.735244 10.121025 30 C 10.473489 9.976799 4.270777 11.794312 11.348966 31 C 11.820099 11.195744 5.699070 13.126217 12.557833 32 H 2.736682 3.856284 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629013 5.466150 5.742806 34 H 2.891524 4.123744 4.787546 4.167547 5.117436 35 H 4.547955 3.839389 4.089613 5.566172 4.988425 36 H 3.346864 3.002572 5.342231 4.128435 3.842499 37 H 4.527261 4.630622 4.294416 5.488910 5.574103 38 H 4.015298 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781630 7.099876 4.361799 5.342944 43 H 7.572991 8.328511 2.219779 8.915404 9.581953 44 H 5.763337 4.862447 7.957139 6.323672 5.493019 45 H 9.229162 9.525496 2.744169 10.600340 10.868309 46 H 7.384917 6.650358 2.668779 8.634337 8.002538 47 H 11.240534 11.164847 4.653911 12.608447 12.543374 48 H 9.804618 8.857489 4.628133 11.028430 10.178943 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039601 8.845012 0.000000 24 C 7.829644 2.537068 9.800784 0.000000 25 C 2.089270 7.654279 5.589882 7.957338 0.000000 26 C 8.832678 3.023196 11.093405 1.402932 9.030892 27 C 8.047947 3.775624 9.772346 1.402361 7.829727 28 C 9.883723 4.406605 12.200201 2.424394 9.869762 29 C 9.186404 4.956929 11.007024 2.425275 8.778904 30 C 10.048918 5.215254 12.166250 2.801318 9.758964 31 C 11.281033 6.619916 13.437588 4.229629 10.842797 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201052 3.814161 6.125388 4.663094 3.870510 34 H 2.644232 4.596518 5.107455 6.057399 4.134354 35 H 6.395109 4.866668 5.723221 4.890115 6.515688 36 H 6.130184 5.780589 4.312061 6.390243 6.560776 37 H 6.992297 4.638645 5.929243 5.349210 7.579695 38 H 3.676264 5.656388 5.115772 5.627223 3.138912 39 H 4.673748 7.271879 3.372220 7.420030 4.258736 40 H 5.013410 8.508991 2.162167 9.982606 6.291856 41 H 5.752756 9.428336 2.144646 9.837151 5.505426 42 H 1.081205 6.933274 5.137669 8.217573 3.149054 43 H 7.602559 1.080620 9.816409 2.947110 8.460666 44 H 3.135041 8.473527 6.176475 8.521519 1.081467 45 H 8.943903 2.725098 11.329535 2.165031 9.367244 46 H 7.484397 4.041589 8.876812 2.146438 7.167079 47 H 10.711825 5.065640 13.185148 3.407463 10.756009 48 H 9.546928 5.899340 11.167860 3.408633 8.921513 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401188 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702529 5.026009 6.817224 6.260352 7.062920 34 H 7.053638 6.556011 8.283124 7.862501 8.645897 35 H 6.244954 4.653528 7.180721 5.842713 7.012850 36 H 7.699539 6.337444 8.754573 7.578599 8.706216 37 H 6.537517 5.502375 7.626154 6.755821 7.725569 38 H 6.922930 5.327616 7.787146 6.403544 7.564791 39 H 8.795936 7.039947 9.685880 8.116385 9.387820 40 H 11.140771 10.254019 12.380402 11.585549 12.589352 41 H 11.208734 9.502854 12.145386 10.583457 11.865325 42 H 9.153964 8.592559 10.284733 9.786750 10.578055 43 H 2.914425 4.322625 4.250863 5.322120 5.296485 44 H 9.592733 8.247049 10.320218 9.076839 10.086891 45 H 1.084895 3.404090 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383266 3.255800 0.000000 34 H 10.010143 2.600612 1.779354 0.000000 35 H 8.253078 3.058782 4.262408 4.742004 0.000000 36 H 9.983794 2.497201 4.715112 4.522253 1.776199 37 H 9.031809 2.474098 4.856209 4.871228 1.774236 38 H 8.735655 4.031688 2.595636 3.460936 3.485599 39 H 10.538125 4.316432 4.524815 4.583169 3.536986 40 H 13.947924 4.492467 6.144168 4.647935 6.436410 41 H 13.011152 5.802988 6.595909 6.117647 5.550406 42 H 11.856023 4.892686 3.584184 2.543371 6.828181 43 H 6.630471 5.142544 4.653837 5.377283 5.923113 44 H 11.074948 6.955243 4.764894 5.186570 7.110788 45 H 4.579413 6.841220 5.856316 7.034276 6.728327 46 H 4.595254 5.568600 4.593212 6.087274 3.763480 47 H 2.674679 8.952489 7.678758 9.101131 8.210790 48 H 2.674657 8.044199 6.785234 8.412975 6.041949 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162432 4.703818 2.407404 0.000000 40 H 4.931203 6.133248 6.047597 4.950175 0.000000 41 H 4.514493 6.282099 4.762327 2.498997 4.299214 42 H 6.394148 7.165920 4.506787 5.344415 4.653163 43 H 6.815875 5.598957 6.650978 8.332529 9.348859 44 H 7.244244 8.325867 3.662453 4.640436 7.107585 45 H 8.027105 6.782303 7.417459 9.289710 11.168853 46 H 5.484321 4.851068 4.469523 6.039995 9.508663 47 H 9.750144 8.557799 8.798276 10.735759 13.276488 48 H 7.809741 7.143744 6.524850 8.104701 11.935969 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473570 7.597256 0.000000 44 H 5.767291 4.166342 9.282211 0.000000 45 H 11.639329 9.143402 2.246280 10.010477 0.000000 46 H 8.494846 8.088668 4.796006 7.561197 4.296996 47 H 13.190810 11.066209 4.697559 11.211951 2.451821 48 H 10.536342 10.233316 6.345079 9.105602 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870958003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2096. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3377 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2096. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1340 506. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.68D-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 0.000000481 -0.000002890 -0.000001958 2 9 0.000000313 -0.000002234 -0.000000676 3 9 -0.000000124 0.000001167 -0.000000193 4 8 -0.000000220 0.000001362 0.000000578 5 7 -0.000000092 -0.000000955 0.000002750 6 7 0.000000054 -0.000000163 -0.000001296 7 7 -0.000000240 0.000000269 0.000003466 8 7 -0.000000172 -0.000001152 0.000004927 9 7 -0.000000250 0.000002482 -0.000000037 10 6 -0.000000009 0.000000008 0.000000073 11 6 0.000000118 -0.000000344 -0.000001569 12 6 0.000000099 -0.000001331 0.000001220 13 6 -0.000000017 0.000000326 0.000000020 14 6 0.000000035 0.000001014 -0.000002628 15 6 0.000000180 -0.000000997 -0.000001530 16 6 0.000000122 -0.000000794 -0.000000445 17 6 -0.000000205 0.000001764 0.000000343 18 6 0.000000234 -0.000001055 -0.000001321 19 6 0.000000068 -0.000000561 -0.000000478 20 6 -0.000000262 0.000002073 0.000000252 21 6 0.000000021 -0.000001847 0.000003544 22 6 0.000000371 -0.000002574 -0.000001673 23 6 -0.000000103 0.000000885 -0.000000096 24 6 0.000000110 -0.000000314 -0.000001095 25 6 -0.000000241 0.000000155 0.000004676 26 6 0.000000242 -0.000001121 -0.000001179 27 6 -0.000000068 0.000001244 -0.000000712 28 6 0.000000138 -0.000000368 -0.000001091 29 6 -0.000000045 0.000001970 -0.000000349 30 6 -0.000000059 0.000001145 -0.000000538 31 6 -0.000000473 0.000001784 -0.000000141 32 1 0.000000267 -0.000001290 -0.000001981 33 1 0.000000085 -0.000001397 0.000001335 34 1 0.000000237 -0.000002370 0.000000805 35 1 -0.000000099 0.000001920 -0.000002254 36 1 -0.000000010 0.000001429 -0.000002693 37 1 0.000000145 0.000000673 -0.000003805 38 1 -0.000000256 0.000001387 0.000001670 39 1 -0.000000358 0.000002668 0.000000602 40 1 0.000000225 -0.000001474 -0.000000763 41 1 -0.000000406 0.000003202 0.000000503 42 1 0.000000176 -0.000002895 0.000003125 43 1 0.000000528 -0.000003463 -0.000001839 44 1 -0.000000453 0.000001047 0.000005612 45 1 0.000000347 -0.000002336 -0.000001448 46 1 -0.000000206 0.000001867 -0.000000621 47 1 0.000000152 -0.000001064 -0.000000993 48 1 -0.000000380 0.000003151 -0.000000101 ------------------------------------------------------------------- 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 0.000000255 RMS 0.000000027 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 72 DE= 2.18D-11 DEPred=-1.52D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00173 0.00270 0.00333 0.00470 Eigenvalues --- 0.00547 0.00994 0.01245 0.01484 0.01580 Eigenvalues --- 0.01682 0.01806 0.01941 0.01969 0.02070 Eigenvalues --- 0.02125 0.02146 0.02152 0.02172 0.02193 Eigenvalues --- 0.02201 0.02206 0.02223 0.02237 0.02245 Eigenvalues --- 0.02268 0.02277 0.02284 0.02295 0.02476 Eigenvalues --- 0.02520 0.02879 0.02982 0.03820 0.04747 Eigenvalues --- 0.04868 0.04961 0.05416 0.05470 0.05620 Eigenvalues --- 0.05701 0.05904 0.06184 0.06490 0.07080 Eigenvalues --- 0.07121 0.08130 0.08947 0.09276 0.12190 Eigenvalues --- 0.13073 0.14441 0.14950 0.15362 0.15961 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16039 Eigenvalues --- 0.16060 0.16114 0.16166 0.16588 0.16814 Eigenvalues --- 0.17698 0.18526 0.20184 0.21631 0.21913 Eigenvalues --- 0.22455 0.22789 0.23277 0.23691 0.24030 Eigenvalues --- 0.24186 0.24308 0.24606 0.24893 0.24968 Eigenvalues --- 0.25040 0.25240 0.25907 0.26634 0.26975 Eigenvalues --- 0.27886 0.28529 0.29461 0.29955 0.31033 Eigenvalues --- 0.32194 0.33057 0.33925 0.34437 0.34472 Eigenvalues --- 0.34527 0.34554 0.34824 0.35225 0.35317 Eigenvalues --- 0.35404 0.35441 0.35465 0.35523 0.35564 Eigenvalues --- 0.35624 0.35689 0.35863 0.35989 0.36483 Eigenvalues --- 0.36591 0.41159 0.42136 0.42472 0.42860 Eigenvalues --- 0.42896 0.43711 0.45055 0.45459 0.46082 Eigenvalues --- 0.46547 0.47043 0.47578 0.47646 0.47733 Eigenvalues --- 0.48577 0.48923 0.50158 0.50223 0.52470 Eigenvalues --- 0.53208 0.54493 0.55977 0.57284 0.61658 Eigenvalues --- 0.63661 0.65326 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.30126792D-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: 0.63678 0.36322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 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D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.299818D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701246 2.561148 2 9 0 -3.564275 -1.136540 1.728039 3 9 0 -6.998699 -1.092970 -1.444073 4 8 0 -0.864832 0.296924 -1.249652 5 7 0 -2.136024 2.031919 0.742833 6 7 0 1.551056 -1.019860 0.226890 7 7 0 -1.834001 2.740196 -0.365513 8 7 0 -3.515834 3.729769 0.759997 9 7 0 8.659841 0.910577 -1.678152 10 6 0 -1.554992 -0.206816 -0.135054 11 6 0 -0.884042 -1.560005 0.255009 12 6 0 -1.434362 0.798750 1.032758 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801522 -2.504281 -0.945447 15 6 0 0.479771 -1.381621 0.865127 16 6 0 -3.962329 -0.899191 0.459719 17 6 0 -3.507837 -0.231905 -1.769787 18 6 0 2.651013 -0.965480 1.052719 19 6 0 -5.296969 -1.122618 0.166492 20 6 0 -4.838915 -0.442228 -2.115262 21 6 0 -3.140272 2.632373 1.397620 22 6 0 2.402194 -1.304165 2.359773 23 6 0 -5.712395 -0.884576 -1.134741 24 6 0 3.947889 -0.566657 0.487976 25 6 0 -2.691328 3.746102 -0.312089 26 6 0 5.110714 -0.517454 1.271325 27 6 0 4.034004 -0.224301 -0.869224 28 6 0 6.322859 -0.138588 0.720266 29 6 0 5.241288 0.156081 -1.432109 30 6 0 6.395146 0.201134 -0.638440 31 6 0 7.643572 0.592244 -1.211622 32 1 0 -1.525268 -2.012113 1.017899 33 1 0 -0.377231 1.029858 1.187186 34 1 0 -1.850598 0.392123 1.954379 35 1 0 -0.146632 -2.086581 -1.711563 36 1 0 -1.792519 -2.664872 -1.377617 37 1 0 -0.401241 -3.472224 -0.633101 38 1 0 -1.066721 1.250767 -1.305429 39 1 0 -2.801720 0.106000 -2.519874 40 1 0 -5.983995 -1.469804 0.928923 41 1 0 -5.197446 -0.269377 -3.123676 42 1 0 -3.552938 2.246193 2.319345 43 1 0 3.084808 -1.343948 3.196549 44 1 0 -2.712741 4.514231 -1.073070 45 1 0 5.075798 -0.778138 2.323856 46 1 0 3.135936 -0.261005 -1.475313 47 1 0 7.215848 -0.104403 1.335070 48 1 0 5.296849 0.419090 -2.483117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596160 4.267136 6.292371 0.000000 5 N 5.057244 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332324 8.711819 3.122598 4.813950 7 N 5.913731 4.733486 6.521547 2.773188 1.349557 8 N 7.137438 4.961896 6.344059 4.780264 2.187891 9 N 9.346041 12.853865 15.787935 9.554035 11.120669 10 C 3.849525 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655170 2.960623 6.377707 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080569 6.375377 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016250 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388137 5.656514 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133879 4.647120 21 C 5.939140 3.807054 6.069667 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124929 5.859980 23 C 7.489832 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635125 11.128235 5.189163 6.620539 25 C 7.055236 5.363241 6.576584 4.013968 2.087977 26 C 4.698415 8.709035 12.423466 6.536489 7.700248 27 C 4.972845 8.081571 11.081768 4.941153 6.764502 28 C 6.072906 9.988340 13.529935 7.465464 8.732944 29 C 6.289796 9.444329 12.303559 6.110470 7.916683 30 C 6.761411 10.323742 13.480313 7.286291 8.834056 31 C 8.185730 11.715210 14.740763 8.513613 10.076361 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258655 3.891407 7.434633 2.590971 2.072421 34 H 3.393654 2.307538 6.344914 3.353597 2.058699 35 H 4.382884 4.941025 6.928899 2.531851 5.190740 36 H 4.786458 3.888446 5.438714 3.106317 5.164701 37 H 3.829681 4.586413 7.060098 3.847275 5.932811 38 H 5.193040 4.597710 6.379710 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846761 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442256 42 H 5.844799 3.434043 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169346 6.683883 44 H 7.989669 6.364160 7.067375 4.607779 3.129213 45 H 4.428915 8.668005 12.652664 7.015469 7.899774 46 H 4.904780 7.478025 10.168774 4.045782 6.162080 47 H 6.771401 10.836548 14.517377 8.493482 9.611041 48 H 7.113951 9.933445 12.431671 6.285115 8.261693 6 7 8 9 10 6 N 0.000000 7 N 5.093877 0.000000 8 N 6.965383 2.252685 0.000000 9 N 7.608587 10.732719 12.733401 0.000000 10 C 3.231034 2.969148 4.488064 10.390984 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587407 2.425713 3.605245 10.452487 1.545800 13 C 4.669499 3.409314 4.386259 11.830003 1.533406 14 C 3.018692 5.376511 7.009950 10.085410 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519619 4.296036 4.660128 12.929228 2.574570 17 C 5.495452 3.688780 4.700503 12.221540 2.546877 18 C 1.376538 5.988219 7.756356 6.861724 4.435860 19 C 6.849063 5.215028 5.202917 14.224245 3.864196 20 C 6.830159 4.713699 5.236717 13.573414 3.841978 21 C 6.059536 2.196954 1.323589 12.315342 3.594885 22 C 2.313969 6.459829 7.932391 7.769690 4.804961 23 C 7.391216 5.364012 5.450420 14.494104 4.329288 24 C 2.453236 6.715204 8.616289 5.392293 5.549716 25 C 6.403337 1.322766 1.352570 11.779447 4.116815 26 C 3.743584 7.843506 9.629003 4.830631 6.819533 27 C 2.828322 6.593591 8.676928 4.831220 5.637037 28 C 4.877516 8.717837 10.571927 3.509223 7.924441 29 C 4.213422 7.607562 9.708953 3.509460 6.928454 30 C 5.069992 8.616274 10.612936 2.590976 7.976497 31 C 6.464283 9.754691 11.758559 1.162664 9.295756 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973518 2.730990 4.162071 9.481196 2.159816 34 H 4.068067 3.300852 3.916560 11.132538 2.193591 35 H 2.788842 5.287423 7.161707 9.302582 2.828847 36 H 4.057092 5.499167 6.959212 11.051062 2.764492 37 H 3.250405 6.381110 7.969323 10.119500 3.498868 38 H 3.788998 1.921083 4.050875 9.739644 1.932029 39 H 5.268675 3.537901 4.939556 11.520557 2.709161 40 H 7.581048 6.051621 5.758116 15.063366 4.726865 41 H 7.571776 5.289401 5.822705 13.982354 4.712032 42 H 6.410634 3.226026 2.152659 12.919591 4.004137 43 H 3.358020 7.318688 8.674553 7.741226 5.824121 44 H 7.106056 2.102384 2.149528 11.945211 4.950610 45 H 4.108467 8.207113 9.827667 5.631446 7.095070 46 H 2.446467 5.910934 8.072728 5.650423 4.878938 47 H 5.844312 9.637608 11.410547 3.492106 8.893783 48 H 4.842073 7.792355 9.956996 3.492742 7.269999 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066592 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571912 6.187064 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579404 7.045110 5.325973 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169028 6.680369 8.326403 6.619372 4.728362 27 C 5.218733 5.879387 7.078512 5.346627 4.120671 28 C 7.360456 7.819894 9.434203 7.689467 5.975599 29 C 6.581108 7.145131 8.348378 6.620417 5.505803 30 C 7.542310 8.028153 9.449008 7.694514 6.305353 31 C 8.916467 9.353544 10.749544 8.998830 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615917 43 H 4.944806 5.449408 7.188720 5.797073 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821708 8.582018 6.943400 4.859583 46 H 4.565264 5.319880 6.249201 4.562523 3.713307 47 H 8.300212 8.702483 10.410438 8.674006 6.872180 48 H 7.043973 7.603599 8.609289 6.935463 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826601 4.501885 4.967785 22 C 6.654424 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797268 1.469653 9.267138 9.165165 25 C 4.877487 4.314639 7.252745 5.542819 5.040404 26 C 9.117266 9.143813 2.509709 10.483642 10.510459 27 C 8.134058 7.595421 2.481104 9.431157 8.962633 28 C 10.316564 10.141580 3.778455 11.674561 11.520313 29 C 9.455114 8.764231 3.760558 10.735244 10.121026 30 C 10.473488 9.976799 4.270777 11.794311 11.348966 31 C 11.820098 11.195744 5.699069 13.126217 12.557834 32 H 2.736682 3.856283 4.305576 3.967597 4.823017 33 H 4.135622 4.487363 3.629011 5.466150 5.742806 34 H 2.891524 4.123744 4.787544 4.167548 5.117436 35 H 4.547956 3.839389 4.089614 5.566174 4.988426 36 H 3.346865 3.002572 5.342232 4.128437 3.842499 37 H 4.527262 4.630622 4.294416 5.488911 5.574103 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781632 7.099873 4.361800 5.342946 43 H 7.572991 8.328511 2.219779 8.915403 9.581953 44 H 5.763336 4.862448 7.957139 6.323671 5.493019 45 H 9.229161 9.525496 2.744169 10.600339 10.868309 46 H 7.384917 6.650359 2.668779 8.634338 8.002539 47 H 11.240532 11.164846 4.653911 12.608446 12.543373 48 H 9.804617 8.857489 4.628133 11.028430 10.178944 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039603 8.845012 0.000000 24 C 7.829641 2.537068 9.800784 0.000000 25 C 2.089270 7.654280 5.589882 7.957336 0.000000 26 C 8.832674 3.023196 11.093405 1.402932 9.030890 27 C 8.047944 3.775624 9.772346 1.402361 7.829724 28 C 9.883718 4.406605 12.200201 2.424394 9.869759 29 C 9.186400 4.956929 11.007024 2.425275 8.778901 30 C 10.048913 5.215254 12.166250 2.801318 9.758960 31 C 11.281027 6.619916 13.437588 4.229629 10.842792 32 H 4.931904 4.210317 4.841202 5.685561 6.023754 33 H 3.201052 3.814161 6.125388 4.663091 3.870511 34 H 2.644231 4.596517 5.107455 6.057396 4.134354 35 H 6.395109 4.866668 5.723222 4.890117 6.515689 36 H 6.130185 5.780589 4.312062 6.390244 6.560777 37 H 6.992297 4.638644 5.929243 5.349211 7.579695 38 H 3.676265 5.656390 5.115772 5.627223 3.138912 39 H 4.673750 7.271880 3.372220 7.420030 4.258737 40 H 5.013411 8.508990 2.162167 9.982606 6.291855 41 H 5.752758 9.428336 2.144646 9.837151 5.505427 42 H 1.081205 6.933273 5.137672 8.217569 3.149054 43 H 7.602559 1.080620 9.816409 2.947110 8.460668 44 H 3.135041 8.473529 6.176475 8.521518 1.081467 45 H 8.943898 2.725098 11.329534 2.165031 9.367241 46 H 7.484395 4.041589 8.876812 2.146438 7.167078 47 H 10.711819 5.065640 13.185147 3.407463 10.756005 48 H 9.546924 5.899340 11.167861 3.408633 8.921510 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137020 8.074143 7.515976 8.388973 33 H 5.702525 5.026005 6.817220 6.260348 7.062916 34 H 7.053634 6.556008 8.283121 7.862497 8.645894 35 H 6.244955 4.653529 7.180723 5.842714 7.012851 36 H 7.699540 6.337445 8.754574 7.578600 8.706217 37 H 6.537518 5.502377 7.626156 6.755823 7.725571 38 H 6.922930 5.327616 7.787146 6.403543 7.564790 39 H 8.795936 7.039947 9.685880 8.116386 9.387821 40 H 11.140770 10.254019 12.380401 11.585549 12.589352 41 H 11.208735 9.502854 12.145387 10.583458 11.865326 42 H 9.153958 8.592555 10.284727 9.786746 10.578049 43 H 2.914425 4.322625 4.250863 5.322120 5.296485 44 H 9.592731 8.247048 10.320215 9.076836 10.086888 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383262 3.255801 0.000000 34 H 10.010139 2.600613 1.779354 0.000000 35 H 8.253080 3.058782 4.262407 4.742004 0.000000 36 H 9.983795 2.497201 4.715112 4.522254 1.776199 37 H 9.031811 2.474098 4.856209 4.871228 1.774236 38 H 8.735654 4.031688 2.595636 3.460937 3.485599 39 H 10.538125 4.316431 4.524816 4.583169 3.536986 40 H 13.947923 4.492467 6.144169 4.647935 6.436411 41 H 13.011152 5.802987 6.595909 6.117648 5.550407 42 H 11.856016 4.892686 3.584183 2.543371 6.828182 43 H 6.630471 5.142544 4.653838 5.377282 5.923113 44 H 11.074944 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841220 5.856313 7.034272 6.728328 46 H 4.595253 5.568600 4.593209 6.087272 3.763481 47 H 2.674679 8.952489 7.678754 9.101127 8.210792 48 H 2.674657 8.044199 6.785230 8.412971 6.041950 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162431 4.703818 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282099 4.762326 2.498997 4.299214 42 H 6.394150 7.165920 4.506787 5.344417 4.653164 43 H 6.815874 5.598956 6.650981 8.332530 9.348858 44 H 7.244244 8.325867 3.662454 4.640437 7.107584 45 H 8.027106 6.782304 7.417459 9.289710 11.168852 46 H 5.484321 4.851069 4.469523 6.039996 9.508663 47 H 9.750145 8.557801 8.798276 10.735759 13.276487 48 H 7.809742 7.143746 6.524849 8.104702 11.935969 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473570 7.597255 0.000000 44 H 5.767291 4.166342 9.282213 0.000000 45 H 11.639329 9.143396 2.246280 10.010475 0.000000 46 H 8.494847 8.088665 4.796006 7.561197 4.296996 47 H 13.190811 11.066203 4.697559 11.211948 2.451821 48 H 10.536343 10.233312 6.345079 9.105599 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871392955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3037 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 590. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 1 cycles NFock= 1 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002844 -0.000001926 2 9 0.000000298 -0.000002255 -0.000000715 3 9 -0.000000122 0.000001146 -0.000000212 4 8 -0.000000174 0.000001363 0.000000563 5 7 -0.000000017 -0.000001067 0.000002737 6 7 0.000000094 -0.000000272 -0.000001280 7 7 -0.000000132 0.000000363 0.000003560 8 7 -0.000000186 -0.000001164 0.000004751 9 7 -0.000000254 0.000002414 -0.000000075 10 6 -0.000000011 0.000000026 0.000000099 11 6 0.000000143 -0.000000381 -0.000001554 12 6 0.000000081 -0.000001299 0.000001218 13 6 -0.000000043 0.000000330 -0.000000001 14 6 0.000000037 0.000001009 -0.000002647 15 6 0.000000217 -0.000000946 -0.000001531 16 6 0.000000120 -0.000000808 -0.000000367 17 6 -0.000000237 0.000001799 0.000000322 18 6 0.000000196 -0.000001054 -0.000001361 19 6 0.000000100 -0.000000599 -0.000000468 20 6 -0.000000260 0.000002090 0.000000262 21 6 -0.000000040 -0.000001835 0.000003467 22 6 0.000000399 -0.000002513 -0.000001697 23 6 -0.000000097 0.000000897 -0.000000128 24 6 0.000000099 -0.000000306 -0.000001070 25 6 -0.000000325 0.000000197 0.000004801 26 6 0.000000221 -0.000001129 -0.000001174 27 6 -0.000000106 0.000001267 -0.000000702 28 6 0.000000116 -0.000000436 -0.000000956 29 6 -0.000000173 0.000001962 -0.000000406 30 6 -0.000000039 0.000001142 -0.000000547 31 6 -0.000000339 0.000001867 -0.000000166 32 1 0.000000266 -0.000001286 -0.000001983 33 1 0.000000085 -0.000001397 0.000001340 34 1 0.000000233 -0.000002377 0.000000792 35 1 -0.000000099 0.000001925 -0.000002251 36 1 -0.000000015 0.000001431 -0.000002694 37 1 0.000000142 0.000000675 -0.000003804 38 1 -0.000000262 0.000001400 0.000001691 39 1 -0.000000354 0.000002688 0.000000615 40 1 0.000000221 -0.000001495 -0.000000766 41 1 -0.000000408 0.000003210 0.000000504 42 1 0.000000141 -0.000002926 0.000003152 43 1 0.000000522 -0.000003454 -0.000001839 44 1 -0.000000437 0.000001021 0.000005639 45 1 0.000000357 -0.000002337 -0.000001464 46 1 -0.000000193 0.000001880 -0.000000610 47 1 0.000000171 -0.000001080 -0.000000994 48 1 -0.000000375 0.000003157 -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 0.000000319 RMS 0.000000073 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 Trust test= 0.00D+00 RLast= 6.98D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00106 0.00237 0.00379 0.00461 Eigenvalues --- 0.00571 0.00993 0.01246 0.01487 0.01586 Eigenvalues --- 0.01674 0.01812 0.01940 0.01984 0.02072 Eigenvalues --- 0.02132 0.02147 0.02170 0.02174 0.02198 Eigenvalues --- 0.02202 0.02219 0.02227 0.02239 0.02249 Eigenvalues --- 0.02268 0.02277 0.02286 0.02293 0.02479 Eigenvalues --- 0.02522 0.02883 0.03204 0.03824 0.04744 Eigenvalues --- 0.04912 0.04981 0.05417 0.05483 0.05621 Eigenvalues --- 0.05710 0.05920 0.06246 0.06537 0.07098 Eigenvalues --- 0.07154 0.08123 0.08957 0.09275 0.12159 Eigenvalues --- 0.12984 0.14538 0.15197 0.15576 0.15967 Eigenvalues --- 0.16001 0.16005 0.16007 0.16012 0.16036 Eigenvalues --- 0.16055 0.16146 0.16172 0.16767 0.16882 Eigenvalues --- 0.17849 0.18471 0.20220 0.21660 0.21969 Eigenvalues --- 0.22454 0.22768 0.23272 0.23857 0.24005 Eigenvalues --- 0.24078 0.24345 0.24584 0.24892 0.24942 Eigenvalues --- 0.25046 0.25165 0.25966 0.26669 0.26866 Eigenvalues --- 0.28009 0.28486 0.29477 0.30162 0.31120 Eigenvalues --- 0.32323 0.33017 0.33985 0.34435 0.34482 Eigenvalues --- 0.34528 0.34605 0.34828 0.35237 0.35327 Eigenvalues --- 0.35405 0.35443 0.35464 0.35525 0.35565 Eigenvalues --- 0.35629 0.35770 0.35871 0.35994 0.36470 Eigenvalues --- 0.37026 0.41205 0.42256 0.42492 0.42858 Eigenvalues --- 0.42904 0.43831 0.45095 0.45468 0.46112 Eigenvalues --- 0.46605 0.47094 0.47596 0.47647 0.47760 Eigenvalues --- 0.48636 0.48936 0.50169 0.50975 0.52466 Eigenvalues --- 0.53203 0.54863 0.55991 0.57303 0.61682 Eigenvalues --- 0.63696 0.65740 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.42039975D-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= 4.43885011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00025442 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00001 -0.00001 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65398 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55030 R8 2.73658 0.00000 0.00000 -0.00001 -0.00001 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 0.00001 0.00001 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00001 0.00001 2.89773 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84343 -0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00001 0.00001 2.63651 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63854 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00001 -0.00001 2.61654 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62894 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 0.00001 0.00001 2.77725 R34 2.62015 0.00000 0.00000 0.00001 0.00001 2.62016 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 0.00001 0.00001 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00001 0.00001 2.65015 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69911 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00001 -0.00001 2.09774 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00001 0.00001 2.27377 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00001 -0.00001 1.79351 A8 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00001 -0.00001 1.87362 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00001 0.00001 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90866 -0.00000 0.00000 0.00001 0.00001 1.90867 A14 1.92467 -0.00000 0.00000 -0.00001 -0.00001 1.92466 A15 1.94173 0.00000 0.00000 -0.00001 -0.00001 1.94172 A16 1.96969 0.00000 0.00000 -0.00001 -0.00001 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00001 0.00001 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90577 A27 2.14681 0.00000 0.00000 -0.00001 -0.00001 2.14680 A28 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00001 -0.00001 1.93062 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92003 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98259 A37 2.10889 0.00000 0.00000 0.00001 0.00001 2.10890 A38 2.19143 -0.00000 0.00000 -0.00001 -0.00001 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 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-0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25465 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06895 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00001 0.00001 2.00196 A67 2.12297 -0.00000 0.00000 -0.00001 -0.00001 2.12296 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15826 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00001 0.00001 2.10205 A71 2.07159 0.00000 0.00000 -0.00001 -0.00001 2.07158 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09913 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A78 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00705 D2 3.12440 -0.00000 0.00000 0.00001 0.00001 3.12440 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14075 0.00000 0.00000 0.00002 0.00002 3.14077 D5 -2.81059 -0.00000 0.00000 0.00005 0.00005 -2.81054 D6 -0.73055 0.00000 0.00000 0.00005 0.00005 -0.73050 D7 1.39071 0.00000 0.00000 0.00004 0.00004 1.39075 D8 3.10537 -0.00000 0.00000 -0.00002 -0.00002 3.10535 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00006 -0.00006 -0.98482 D11 1.10157 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0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00006 -0.00006 -0.92411 D31 1.24447 -0.00000 0.00000 -0.00006 -0.00006 1.24440 D32 -2.99048 -0.00000 0.00000 -0.00006 -0.00006 -2.99055 D33 -2.99458 -0.00000 0.00000 -0.00006 -0.00006 -2.99464 D34 -0.82606 -0.00000 0.00000 -0.00006 -0.00006 -0.82613 D35 1.22217 -0.00000 0.00000 -0.00006 -0.00006 1.22211 D36 1.17256 -0.00000 0.00000 -0.00005 -0.00005 1.17250 D37 -2.94211 -0.00000 0.00000 -0.00006 -0.00006 -2.94217 D38 -0.89387 -0.00000 0.00000 -0.00006 -0.00006 -0.89393 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 -0.00001 -0.00001 -3.06531 D43 1.13338 0.00000 0.00000 -0.00001 -0.00001 1.13337 D44 -0.96765 0.00000 0.00000 -0.00001 -0.00001 -0.96766 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04338 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00003 -0.00003 -3.09569 D49 0.04991 -0.00000 0.00000 -0.00005 -0.00005 0.04986 D50 1.12691 -0.00000 0.00000 -0.00003 -0.00003 1.12688 D51 -2.01072 -0.00000 0.00000 -0.00004 -0.00004 -2.01076 D52 -0.98610 -0.00000 0.00000 -0.00003 -0.00003 -0.98613 D53 2.15946 -0.00000 0.00000 -0.00005 -0.00005 2.15941 D54 1.12691 0.00000 0.00000 0.00004 0.00004 1.12695 D55 -0.97567 0.00000 0.00000 0.00004 0.00004 -0.97563 D56 -3.06440 0.00000 0.00000 0.00004 0.00004 -3.06436 D57 -1.06922 -0.00000 0.00000 0.00005 0.00005 -1.06917 D58 3.11139 -0.00000 0.00000 0.00005 0.00005 3.11144 D59 1.02266 -0.00000 0.00000 0.00005 0.00005 1.02271 D60 -3.11721 -0.00000 0.00000 0.00004 0.00004 -3.11717 D61 1.06340 -0.00000 0.00000 0.00004 0.00004 1.06344 D62 -1.02533 -0.00000 0.00000 0.00005 0.00005 -1.02529 D63 1.91780 -0.00000 0.00000 -0.00020 -0.00020 1.91760 D64 -1.25110 -0.00000 0.00000 -0.00020 -0.00020 -1.25130 D65 -2.18521 -0.00000 0.00000 -0.00021 -0.00021 -2.18543 D66 0.92907 -0.00000 0.00000 -0.00021 -0.00021 0.92887 D67 -0.12010 -0.00000 0.00000 -0.00020 -0.00020 -0.12031 D68 2.99418 -0.00000 0.00000 -0.00020 -0.00020 2.99398 D69 -0.00179 0.00000 0.00000 -0.00001 -0.00001 -0.00180 D70 3.14072 0.00000 0.00000 -0.00001 -0.00001 3.14071 D71 3.13599 -0.00000 0.00000 0.00001 0.00001 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 0.00001 0.00001 -3.14145 D74 0.00845 -0.00000 0.00000 0.00001 0.00001 0.00846 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00001 -0.00001 -3.13949 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 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D86 3.13853 -0.00000 0.00000 -0.00003 -0.00003 3.13851 D87 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14012 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11930 0.00000 0.00000 -0.00007 -0.00007 -3.11937 D90 0.02254 0.00000 0.00000 -0.00008 -0.00008 0.02246 D91 0.02111 0.00000 0.00000 -0.00010 -0.00010 0.02101 D92 -3.12024 -0.00000 0.00000 -0.00011 -0.00011 -3.12035 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14076 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00001 -0.00001 -3.14117 D102 0.00194 -0.00000 0.00000 -0.00002 -0.00002 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D106 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00001 -0.00001 -3.14056 D109 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00001 0.00001 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001327 0.000006 NO RMS Displacement 0.000254 0.000004 NO Predicted change in Energy=-1.636567D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750660 -1.700851 2.561229 2 9 0 -3.564318 -1.136763 1.727938 3 9 0 -6.998613 -1.093079 -1.444310 4 8 0 -0.864813 0.297114 -1.249502 5 7 0 -2.136227 2.031911 0.743015 6 7 0 1.551113 -1.019826 0.226884 7 7 0 -1.834115 2.740301 -0.365237 8 7 0 -3.516176 3.729648 0.760137 9 7 0 8.659986 0.910045 -1.678387 10 6 0 -1.555012 -0.206734 -0.134974 11 6 0 -0.883995 -1.559908 0.255036 12 6 0 -1.434513 0.798769 1.032907 13 6 0 -3.029960 -0.450524 -0.476212 14 6 0 -0.801426 -2.504125 -0.945464 15 6 0 0.479810 -1.381470 0.865159 16 6 0 -3.962335 -0.899315 0.459627 17 6 0 -3.507788 -0.231779 -1.769798 18 6 0 2.651055 -0.965334 1.052725 19 6 0 -5.296947 -1.122789 0.166321 20 6 0 -4.838842 -0.442141 -2.115349 21 6 0 -3.140606 2.632235 1.397723 22 6 0 2.402209 -1.303827 2.359824 23 6 0 -5.712334 -0.884638 -1.134908 24 6 0 3.947955 -0.566638 0.487942 25 6 0 -2.691533 3.746132 -0.311838 26 6 0 5.110752 -0.517252 1.271323 27 6 0 4.034122 -0.224606 -0.869341 28 6 0 6.322919 -0.138527 0.720218 29 6 0 5.241428 0.155633 -1.432271 30 6 0 6.395257 0.200869 -0.638571 31 6 0 7.643706 0.591832 -1.211800 32 1 0 -1.525195 -2.012082 1.017908 33 1 0 -0.377407 1.029936 1.187421 34 1 0 -1.850782 0.392056 1.954475 35 1 0 -0.146525 -2.086376 -1.711544 36 1 0 -1.792411 -2.664707 -1.377662 37 1 0 -0.401139 -3.472075 -0.633153 38 1 0 -1.066717 1.250959 -1.305210 39 1 0 -2.801652 0.106240 -2.519816 40 1 0 -5.983991 -1.470093 0.928683 41 1 0 -5.197344 -0.269211 -3.123760 42 1 0 -3.553359 2.245955 2.319366 43 1 0 3.084810 -1.343515 3.196614 44 1 0 -2.712906 4.514317 -1.072763 45 1 0 5.075808 -0.777678 2.323916 46 1 0 3.136077 -0.261459 -1.475451 47 1 0 7.215885 -0.104200 1.335046 48 1 0 5.297027 0.418387 -2.483342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744424 4.675409 0.000000 4 O 4.596007 4.267139 6.292383 0.000000 5 N 5.057028 3.612480 6.180027 2.931917 0.000000 6 N 2.560017 5.332398 8.711834 3.122618 4.814142 7 N 5.913467 4.733562 6.521598 2.773199 1.349559 8 N 7.137236 4.961947 6.343946 4.780237 2.187890 9 N 9.346045 12.854030 15.787939 9.554131 11.121151 10 C 3.849418 2.893563 5.668576 1.404425 2.473905 11 C 2.830280 3.087495 6.363510 2.390091 3.835020 12 C 3.654976 2.960645 6.377687 2.405329 1.448130 13 C 5.008238 2.369544 4.135250 2.417602 2.906502 14 C 3.918050 4.080482 6.375344 2.818402 5.020784 15 C 1.747003 4.142371 7.832216 3.016197 4.302294 16 C 5.222214 1.350338 3.589080 3.734596 3.465121 17 C 6.249028 3.613358 3.610213 2.745132 3.649617 18 C 2.535364 6.254291 9.968329 4.388092 5.656631 19 C 6.530182 2.332562 2.343221 4.864616 4.502761 20 C 7.395760 4.108256 2.353428 4.133896 4.647075 21 C 5.938967 3.807088 6.069541 4.199979 1.340824 22 C 1.710499 6.002219 10.143535 5.124810 5.859916 23 C 7.489855 3.587956 1.339287 4.990804 4.982107 24 C 3.975884 7.635239 11.128256 5.189172 6.620785 25 C 7.054986 5.363311 6.576579 4.013957 2.087974 26 C 4.698422 8.709141 12.423484 6.536446 7.700393 27 C 4.972850 8.081719 11.081790 4.941283 6.764967 28 C 6.072911 9.988465 13.529950 7.465458 8.733182 29 C 6.289800 9.444489 12.303578 6.110614 7.917202 30 C 6.761415 10.323893 13.480329 7.286365 8.834462 31 C 8.185733 11.715370 14.740776 8.513705 10.076816 32 H 2.767349 2.329882 6.071687 3.302973 4.099122 33 H 3.258386 3.891419 7.434619 2.590981 2.072414 34 H 3.393510 2.307556 6.344882 3.353598 2.058699 35 H 4.382940 4.940963 6.928864 2.531885 5.190767 36 H 4.786553 3.888319 5.438658 3.106324 5.164659 37 H 3.829877 4.586299 7.060046 3.847293 5.932810 38 H 5.192821 4.597740 6.379753 0.976571 2.439049 39 H 6.457671 4.491117 4.495505 2.324107 3.846695 40 H 6.933540 2.569968 2.608197 5.837250 5.206130 41 H 8.351494 5.192148 2.596898 4.754408 5.442201 42 H 5.844686 3.434048 6.097883 4.874739 2.130484 43 H 2.445335 6.812537 11.102987 6.169208 6.683778 44 H 7.989399 6.364239 7.067405 4.607764 3.129209 45 H 4.428936 8.668097 12.652693 7.015374 7.899778 46 H 4.904778 7.478178 10.168800 4.046007 6.162656 47 H 6.771407 10.836666 14.517391 8.493446 9.611216 48 H 7.113953 9.933621 12.431689 6.285328 8.262331 6 7 8 9 10 6 N 0.000000 7 N 5.094009 0.000000 8 N 6.965578 2.252689 0.000000 9 N 7.608583 10.733143 12.734029 0.000000 10 C 3.231110 2.969164 4.488039 10.391126 0.000000 11 C 2.494440 4.447389 5.929833 10.046212 1.559953 12 C 3.587607 2.425703 3.605243 10.452866 1.545802 13 C 4.669548 3.409358 4.386206 11.830098 1.533411 14 C 3.018606 5.376533 7.009912 10.085239 2.550057 15 C 1.298411 4.884374 6.488641 8.867692 2.553579 16 C 5.519674 4.296106 4.660115 12.929342 2.574573 17 C 5.495474 3.688798 4.700378 12.221573 2.546883 18 C 1.376537 5.988246 7.756494 6.861725 4.435888 19 C 6.849101 5.215096 5.202875 14.224322 3.864196 20 C 6.830175 4.713726 5.236573 13.573419 3.841984 21 C 6.059756 2.196958 1.323588 12.315939 3.594859 22 C 2.313969 6.459672 7.932348 7.769694 4.804917 23 C 7.391239 5.364062 5.450316 14.494131 4.329290 24 C 2.453239 6.715362 8.616578 5.392292 5.549792 25 C 6.403485 1.322768 1.352568 11.779976 4.116809 26 C 3.743590 7.843542 9.629193 4.830634 6.819567 27 C 2.828325 6.594013 8.677461 4.831211 5.637201 28 C 4.877520 8.717973 10.572235 3.509229 7.924506 29 C 4.213423 7.608047 9.709576 3.509451 6.928628 30 C 5.069994 8.616611 10.613443 2.590974 7.976624 31 C 6.464282 9.755084 11.759141 1.162665 9.295895 32 H 3.327756 4.959200 6.082591 10.933743 2.142267 33 H 2.973776 2.730951 4.162078 9.481651 2.159822 34 H 4.068276 3.300848 3.916568 11.132935 2.193588 35 H 2.788728 5.287467 7.161696 9.302380 2.828862 36 H 4.057013 5.499169 6.959119 11.050877 2.764465 37 H 3.250304 6.381129 7.969287 10.119263 3.498865 38 H 3.789038 1.921090 4.050853 9.739827 1.932033 39 H 5.268676 3.537882 4.939405 11.520557 2.709157 40 H 7.581098 6.051704 5.758110 15.063463 4.726870 41 H 7.571784 5.289416 5.822531 13.982323 4.712041 42 H 6.410884 3.226031 2.152655 12.920235 4.004106 43 H 3.358020 7.318481 8.674470 7.741237 5.824062 44 H 7.106172 2.102380 2.149528 11.945720 4.950605 45 H 4.108486 8.206994 9.827695 5.631445 7.095061 46 H 2.446462 5.911509 8.073367 5.650414 4.879158 47 H 5.844317 9.637668 11.410787 3.492119 8.893824 48 H 4.842072 7.792999 9.957769 3.492731 7.270216 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524010 2.526583 0.000000 14 C 1.529563 3.901776 3.066568 0.000000 15 C 1.504677 2.906236 3.870971 2.486016 0.000000 16 C 3.155063 3.098713 1.395182 3.813272 4.486600 17 C 3.570458 3.635334 1.396257 3.628701 4.915864 18 C 3.672384 4.450204 5.905642 4.275542 2.218706 19 C 4.435435 4.400198 2.450310 4.832583 5.824620 20 C 4.744359 4.800086 2.441085 4.682000 6.168778 21 C 4.896130 2.530897 3.609332 6.111013 5.431469 22 C 3.910862 4.571876 6.187058 4.756987 2.436323 23 C 5.069595 5.082621 2.795973 5.174518 6.526082 24 C 4.938478 5.579631 7.045167 5.325892 3.582496 25 C 5.634058 3.474967 4.213487 6.560465 6.142885 26 C 6.169032 6.680513 8.326435 6.619340 4.728368 27 C 5.218729 5.879781 7.078619 5.346450 4.120675 28 C 7.360457 7.820105 9.434253 7.689398 5.975604 29 C 6.581102 7.145552 8.348493 6.620225 5.505805 30 C 7.542306 8.028488 9.449095 7.694376 6.305356 31 C 8.916461 9.353908 10.749639 8.998674 7.715509 32 H 1.094336 2.812353 2.633472 2.149599 2.107379 33 H 2.798797 1.093063 3.463448 4.149527 2.579447 34 H 2.762777 1.089946 2.829955 4.230681 3.124685 35 H 2.165287 4.185091 3.537832 1.091003 2.743827 36 H 2.170600 4.234926 2.691979 1.092992 3.440920 37 H 2.162963 4.699332 4.008129 1.093022 2.718757 38 H 3.220052 2.409676 2.727014 3.781594 3.745921 39 H 3.762082 3.869173 2.130359 3.646024 4.943614 40 H 5.145078 5.084913 3.426302 5.607194 6.464720 41 H 5.629134 5.707658 3.426360 5.391095 7.026996 42 H 5.086409 2.870337 3.919209 6.387136 5.615993 43 H 4.944808 5.449339 7.188706 5.797125 3.496162 44 H 6.481063 4.457963 5.010593 7.275196 6.979203 45 H 6.356996 6.821743 8.582029 6.943439 4.859603 46 H 4.565253 5.320361 6.249339 4.562276 3.713305 47 H 8.300215 8.702645 10.410473 8.673964 6.872185 48 H 7.043962 7.604100 8.609431 6.935220 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371193 0.000000 18 C 6.640260 6.814403 0.000000 19 C 1.384614 2.782723 7.998827 0.000000 20 C 2.758219 1.391173 8.149170 2.424698 0.000000 21 C 3.745278 4.286093 6.826775 4.501817 4.967642 22 C 6.654457 7.289110 1.372956 8.007573 8.555845 23 C 2.367541 2.385232 8.645144 1.386528 1.385661 24 C 7.917333 7.797283 1.469656 9.267197 9.165174 25 C 4.877528 4.314592 7.252806 5.542852 5.040360 26 C 9.117332 9.143803 2.509716 10.483696 10.510452 27 C 8.134170 7.595478 2.481107 9.431234 8.962664 28 C 10.316645 10.141581 3.778459 11.674624 11.520309 29 C 9.455234 8.764291 3.760560 10.735325 10.121056 30 C 10.473594 9.976831 4.270780 11.794386 11.348979 31 C 11.820210 11.195780 5.699070 13.126295 12.557846 32 H 2.736710 3.856353 4.305573 3.967638 4.823097 33 H 4.135626 4.487355 3.629163 5.466144 5.742795 34 H 2.891517 4.123719 4.787713 4.167530 5.117407 35 H 4.547912 3.839402 4.089544 5.566122 4.988427 36 H 3.346761 3.002570 5.342194 4.128337 3.842489 37 H 4.527182 4.630631 4.294394 5.488828 5.574101 38 H 4.015337 2.893645 4.928858 5.069016 4.213294 39 H 3.351926 1.084164 6.606310 3.866826 2.148129 40 H 2.152415 3.866110 8.650675 1.083441 3.410891 41 H 3.842257 2.165459 8.917678 3.400463 1.084123 42 H 3.676767 4.781476 7.100106 4.361666 5.342754 43 H 7.573023 8.328479 2.219780 8.915450 9.581946 44 H 5.763394 4.862420 7.957158 6.323730 5.493002 45 H 9.229215 9.525472 2.744188 10.600394 10.868300 46 H 7.385042 6.650448 2.668775 8.634419 8.002590 47 H 11.240604 11.164833 4.653916 12.608505 12.543360 48 H 9.804754 8.857575 4.628134 11.028519 10.178987 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039484 8.845037 0.000000 24 C 7.829954 2.537069 9.800813 0.000000 25 C 2.089267 7.654154 5.589877 7.957540 0.000000 26 C 8.832902 3.023200 11.093426 1.402933 9.030974 27 C 8.048469 3.775627 9.772388 1.402364 7.830199 28 C 9.884049 4.406608 12.200224 2.424393 9.869957 29 C 9.186997 4.956932 11.007065 2.425277 8.779460 30 C 10.049414 5.215258 12.166283 2.801318 9.759375 31 C 11.281588 6.619917 13.437621 4.229627 10.843279 32 H 4.931885 4.210329 4.841268 5.685556 6.023753 33 H 3.201071 3.814084 6.125377 4.663376 3.870489 34 H 2.644243 4.596548 5.107428 6.057653 4.134352 35 H 6.395103 4.866669 5.723190 4.890001 6.515704 36 H 6.130089 5.780626 4.312003 6.390162 6.560737 37 H 6.992262 4.638747 5.929197 5.349115 7.579688 38 H 3.676246 5.656222 5.115812 5.627254 3.138901 39 H 4.673612 7.271818 3.372222 7.420011 4.258651 40 H 5.013375 8.509063 2.162166 9.982686 6.291914 41 H 5.752597 9.428326 2.144643 9.837141 5.505359 42 H 1.081205 6.933352 5.137489 8.217938 3.149050 43 H 7.602526 1.080619 9.816435 2.947111 8.460490 44 H 3.135038 8.473361 6.176500 8.521677 1.081467 45 H 8.943981 2.725115 11.329559 2.165039 9.367158 46 H 7.485008 4.041587 8.876863 2.146437 7.167693 47 H 10.712092 5.065644 13.185166 3.407463 10.756125 48 H 9.547641 5.899343 11.167909 3.408636 8.922242 26 27 28 29 30 26 C 0.000000 27 C 2.413962 0.000000 28 C 1.384376 2.787955 0.000000 29 C 2.789135 1.385301 2.426800 0.000000 30 C 2.411088 2.410237 1.402401 1.401188 0.000000 31 C 3.716426 3.716576 2.451651 2.451492 1.428309 32 H 6.806947 6.137001 8.074139 7.515953 8.388959 33 H 5.702694 5.026504 6.817474 6.260871 7.063326 34 H 7.053828 6.556394 8.283374 7.862912 8.646247 35 H 6.244886 4.653311 7.180618 5.842486 7.012680 36 H 7.699502 6.337268 8.754499 7.578403 8.706072 37 H 6.537503 5.502125 7.626081 6.755548 7.725384 38 H 6.922876 5.327836 7.787152 6.403794 7.564929 39 H 8.795886 7.039981 9.685841 8.116423 9.387820 40 H 11.140854 10.254107 12.380490 11.585643 12.589447 41 H 11.208708 9.502861 12.145357 10.583459 11.865309 42 H 9.154263 8.593102 10.285130 9.787365 10.578598 43 H 2.914429 4.322631 4.250868 5.322126 5.296491 44 H 9.592761 8.247495 10.320362 9.077379 10.087269 45 H 1.084894 3.404099 2.129706 3.873945 3.387452 46 H 3.392571 1.084073 3.871955 2.146703 3.396524 47 H 2.146220 3.872652 1.084703 3.409404 2.159087 48 H 3.873968 2.147875 3.409604 1.084841 2.157916 31 32 33 34 35 31 C 0.000000 32 H 9.788805 0.000000 33 H 8.383701 3.255767 0.000000 34 H 10.010519 2.600585 1.779352 0.000000 35 H 8.252892 3.058784 4.262476 4.742026 0.000000 36 H 9.983629 2.497214 4.715111 4.522206 1.776199 37 H 9.031595 2.474082 4.856249 4.871221 1.774237 38 H 8.735825 4.031688 2.595613 3.460927 3.485637 39 H 10.538130 4.316493 4.524796 4.583135 3.537028 40 H 13.948022 4.492502 6.144173 4.647931 6.436350 41 H 13.011132 5.803076 6.595897 6.117616 5.550425 42 H 11.856623 4.892660 3.584226 2.543395 6.828165 43 H 6.630475 5.142557 4.653716 5.377284 5.923123 44 H 11.075406 6.955246 4.764861 5.186566 7.110802 45 H 4.579404 6.841246 5.856334 7.034373 6.728328 46 H 4.595251 5.568570 4.593817 6.087712 3.763182 47 H 2.674680 8.952490 7.678942 9.101341 8.210713 48 H 2.674659 8.044169 6.785846 8.413447 6.041670 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.983005 4.816815 0.000000 39 H 3.162473 4.703860 2.407415 0.000000 40 H 4.931092 6.133147 6.047643 4.950177 0.000000 41 H 4.514513 6.282121 4.762366 2.499011 4.299212 42 H 6.394025 7.165872 4.506768 5.344261 4.653062 43 H 6.815925 5.599083 6.650781 8.332454 9.348940 44 H 7.244216 8.325862 3.662441 4.640364 7.107668 45 H 8.027141 6.782402 7.417313 9.289641 11.168942 46 H 5.484082 4.850713 4.469884 6.040076 9.508748 47 H 9.750096 8.557771 8.798233 10.735701 13.276578 48 H 7.809490 7.143388 6.525214 8.104775 11.936065 41 42 43 44 45 41 H 0.000000 42 H 6.217425 0.000000 43 H 10.473554 7.597312 0.000000 44 H 5.767249 4.166338 9.281987 0.000000 45 H 11.639303 9.143572 2.246296 10.010331 0.000000 46 H 8.494874 8.089271 4.796005 7.561798 4.297003 47 H 13.190771 11.066560 4.697565 11.212009 2.451809 48 H 10.536354 10.234029 6.345085 9.106339 4.958754 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 4.305252 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760382 0.0623220 0.0596349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3822839713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000001 -0.000007 -0.000010 Rot= 1.000000 0.000005 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1627 991. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 5 cycles NFock= 5 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 0.000001927 -0.000003377 -0.000001089 2 9 0.000000529 -0.000002317 0.000000083 3 9 -0.000000875 0.000001204 -0.000000701 4 8 -0.000002202 0.000002913 0.000001588 5 7 0.000001144 0.000000137 0.000001813 6 7 -0.000001181 0.000001396 -0.000000468 7 7 -0.000003987 0.000000753 0.000005974 8 7 0.000000191 -0.000000195 0.000005350 9 7 -0.000000837 0.000002120 0.000000971 10 6 -0.000000376 -0.000000737 -0.000000922 11 6 0.000000096 0.000000875 -0.000002998 12 6 0.000000246 -0.000002921 0.000002113 13 6 0.000001819 0.000000208 0.000003502 14 6 -0.000000200 0.000002195 -0.000000636 15 6 0.000000400 -0.000001540 -0.000003993 16 6 0.000002950 0.000000464 -0.000002938 17 6 0.000000124 0.000001709 0.000000442 18 6 0.000002609 -0.000002536 -0.000001311 19 6 -0.000003202 -0.000000669 -0.000003230 20 6 0.000000883 0.000002405 -0.000000665 21 6 0.000000381 -0.000003498 0.000003411 22 6 -0.000000874 -0.000002043 -0.000001817 23 6 0.000000595 -0.000000000 0.000003354 24 6 -0.000000555 -0.000000531 -0.000002484 25 6 0.000001635 0.000000768 0.000000928 26 6 -0.000000469 -0.000001205 -0.000001691 27 6 -0.000000972 -0.000000084 0.000003793 28 6 0.000000772 0.000000448 -0.000003881 29 6 0.000001146 0.000002473 -0.000001328 30 6 -0.000001161 0.000000223 0.000002462 31 6 0.000001457 0.000002732 -0.000002578 32 1 -0.000000694 -0.000001719 -0.000001611 33 1 0.000000116 -0.000001577 0.000001170 34 1 0.000000068 -0.000002452 0.000001261 35 1 -0.000000105 0.000001798 -0.000002373 36 1 -0.000000353 0.000000867 -0.000003146 37 1 0.000000727 0.000000220 -0.000004055 38 1 -0.000000125 -0.000000076 0.000001427 39 1 -0.000001014 0.000002714 -0.000000127 40 1 0.000000853 -0.000001265 -0.000000632 41 1 0.000000021 0.000003245 0.000000855 42 1 0.000000367 -0.000003589 0.000003280 43 1 0.000000855 -0.000003154 -0.000001534 44 1 -0.000000932 0.000001668 0.000005725 45 1 -0.000001203 -0.000002464 -0.000001251 46 1 -0.000000546 0.000002276 -0.000001325 47 1 0.000000021 -0.000000937 -0.000001251 48 1 -0.000000072 0.000003073 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005974 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003634 RMS 0.000000728 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 7.45D-10 DEPred=-1.64D-10 R=-4.55D+00 Trust test=-4.55D+00 RLast= 6.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00074 0.00206 0.00306 0.00337 0.00460 Eigenvalues --- 0.00578 0.00993 0.01242 0.01482 0.01592 Eigenvalues --- 0.01674 0.01814 0.01942 0.02019 0.02072 Eigenvalues --- 0.02126 0.02150 0.02153 0.02171 0.02199 Eigenvalues --- 0.02204 0.02217 0.02222 0.02238 0.02246 Eigenvalues --- 0.02268 0.02277 0.02286 0.02300 0.02476 Eigenvalues --- 0.02520 0.02795 0.02977 0.03825 0.04631 Eigenvalues --- 0.04844 0.04940 0.05441 0.05510 0.05616 Eigenvalues --- 0.05701 0.05877 0.06224 0.06422 0.07052 Eigenvalues --- 0.07121 0.08140 0.08934 0.09287 0.12142 Eigenvalues --- 0.12961 0.14065 0.14647 0.15310 0.15960 Eigenvalues --- 0.16002 0.16004 0.16008 0.16014 0.16031 Eigenvalues --- 0.16059 0.16136 0.16164 0.16586 0.16837 Eigenvalues --- 0.17693 0.18399 0.20064 0.21638 0.21886 Eigenvalues --- 0.22444 0.22801 0.23267 0.23415 0.24072 Eigenvalues --- 0.24187 0.24287 0.24632 0.24828 0.24976 Eigenvalues --- 0.25031 0.25119 0.25903 0.26687 0.26950 Eigenvalues --- 0.27215 0.28606 0.29508 0.29995 0.31057 Eigenvalues --- 0.32218 0.33011 0.33828 0.34437 0.34476 Eigenvalues --- 0.34525 0.34534 0.34818 0.35216 0.35325 Eigenvalues --- 0.35405 0.35442 0.35466 0.35510 0.35566 Eigenvalues --- 0.35631 0.35708 0.35859 0.35970 0.36383 Eigenvalues --- 0.36494 0.41180 0.42197 0.42469 0.42806 Eigenvalues --- 0.42917 0.43531 0.45087 0.45416 0.46022 Eigenvalues --- 0.46523 0.47033 0.47612 0.47665 0.47729 Eigenvalues --- 0.48617 0.48927 0.50110 0.50435 0.52535 Eigenvalues --- 0.53227 0.54524 0.55976 0.57295 0.61612 Eigenvalues --- 0.63663 0.65033 1.26567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.87809191D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25783 0.74217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017755 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00001 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65398 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55030 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00001 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00001 -0.00000 -0.00001 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89773 -0.00000 -0.00001 -0.00000 -0.00001 2.89772 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63651 -0.00000 -0.00001 -0.00000 -0.00001 2.63650 R25 2.63854 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 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 0.00001 2.61655 R30 2.62894 -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 2.77725 -0.00000 -0.00000 -0.00000 -0.00001 2.77724 R34 2.62016 -0.00000 -0.00001 -0.00000 -0.00001 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00001 -0.00000 -0.00001 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00001 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69911 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09774 0.00000 0.00001 0.00000 0.00001 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27377 -0.00000 -0.00001 -0.00000 -0.00001 2.27376 A6 1.95563 -0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79351 0.00000 0.00001 0.00000 0.00001 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87362 0.00000 0.00001 0.00000 0.00001 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 -0.00000 -0.00001 1.93172 A12 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90867 -0.00000 -0.00001 -0.00000 -0.00001 1.90866 A14 1.92466 0.00000 0.00001 0.00000 0.00001 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00001 1.94173 A16 1.96968 0.00000 0.00001 -0.00000 0.00001 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 0.00000 1.89319 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00001 -0.00000 -0.00001 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00001 1.94584 A26 1.90577 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14680 0.00000 0.00001 0.00000 0.00001 2.14681 A28 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 0.00000 -0.00000 1.92533 A31 1.93062 0.00000 0.00001 0.00000 0.00001 1.93063 A32 1.92003 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00001 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98259 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10890 -0.00000 -0.00001 0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00001 0.00000 0.00001 2.19143 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00001 0.00000 0.00001 2.05656 A44 2.09265 -0.00000 -0.00001 -0.00000 -0.00001 2.09264 A45 2.00047 0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07753 0.00000 -0.00000 0.00000 -0.00000 2.07752 A47 2.20519 -0.00000 0.00000 -0.00000 0.00000 2.20519 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11054 -0.00000 -0.00001 -0.00000 -0.00001 2.11053 A50 2.12403 0.00000 0.00001 0.00000 0.00001 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 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0.00000 -3.14144 D115 3.14043 -0.00000 -0.00001 -0.00000 -0.00001 3.14043 D116 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001028 0.000006 NO RMS Displacement 0.000178 0.000004 NO Predicted change in Energy=-5.807878D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750665 -1.701098 2.561186 2 9 0 -3.564297 -1.136609 1.728006 3 9 0 -6.998658 -1.093033 -1.444175 4 8 0 -0.864827 0.296994 -1.249593 5 7 0 -2.136101 2.031924 0.742891 6 7 0 1.551074 -1.019837 0.226894 7 7 0 -1.834052 2.740237 -0.365424 8 7 0 -3.515963 3.729733 0.760037 9 7 0 8.659899 0.910374 -1.678236 10 6 0 -1.555000 -0.206782 -0.135020 11 6 0 -0.884027 -1.559963 0.255031 12 6 0 -1.434420 0.798766 1.032812 13 6 0 -3.029961 -0.450537 -0.476199 14 6 0 -0.801492 -2.504227 -0.945432 15 6 0 0.479785 -1.381558 0.865146 16 6 0 -3.962331 -0.899233 0.459684 17 6 0 -3.507811 -0.231869 -1.769793 18 6 0 2.651030 -0.965425 1.052723 19 6 0 -5.296960 -1.122686 0.166424 20 6 0 -4.838877 -0.442214 -2.115300 21 6 0 -3.140396 2.632332 1.397649 22 6 0 2.402205 -1.304039 2.359793 23 6 0 -5.712366 -0.884615 -1.134810 24 6 0 3.947913 -0.566650 0.487961 25 6 0 -2.691411 3.746116 -0.312014 26 6 0 5.110738 -0.517435 1.271309 27 6 0 4.034035 -0.224357 -0.869254 28 6 0 6.322892 -0.138621 0.720233 29 6 0 5.241328 0.155972 -1.432156 30 6 0 6.395186 0.201036 -0.638489 31 6 0 7.643622 0.592090 -1.211690 32 1 0 -1.525243 -2.012089 1.017919 33 1 0 -0.377298 1.029897 1.187271 34 1 0 -1.850668 0.392114 1.954417 35 1 0 -0.146617 -2.086507 -1.711550 36 1 0 -1.792487 -2.664840 -1.377596 37 1 0 -0.401185 -3.472163 -0.633097 38 1 0 -1.066727 1.250836 -1.305353 39 1 0 -2.801688 0.106077 -2.519856 40 1 0 -5.983991 -1.469912 0.928832 41 1 0 -5.197392 -0.269342 -3.123716 42 1 0 -3.553090 2.246118 2.319347 43 1 0 3.084817 -1.343785 3.196573 44 1 0 -2.712814 4.514263 -1.072977 45 1 0 5.075816 -0.778071 2.323851 46 1 0 3.135968 -0.261070 -1.475343 47 1 0 7.215881 -0.104427 1.335035 48 1 0 5.296895 0.418931 -2.483176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430771 0.000000 3 F 8.744407 4.675411 0.000000 4 O 4.596109 4.267136 6.292370 0.000000 5 N 5.057180 3.612450 6.180055 2.931913 0.000000 6 N 2.560018 5.332354 8.711817 3.122601 4.814017 7 N 5.913651 4.733512 6.521566 2.773191 1.349557 8 N 7.137378 4.961913 6.344036 4.780254 2.187891 9 N 9.346040 12.853933 15.787933 9.554076 11.120852 10 C 3.849492 2.893565 5.668575 1.404423 2.473906 11 C 2.830280 3.087513 6.363493 2.390095 3.835017 12 C 3.655111 2.960633 6.377705 2.405325 1.448133 13 C 5.008267 2.369542 4.135255 2.417591 2.906507 14 C 3.917981 4.080532 6.375350 2.818398 5.020786 15 C 1.747006 4.142358 7.832198 3.016230 4.302286 16 C 5.222224 1.350340 3.589084 3.734585 3.465113 17 C 6.249050 3.613356 3.610214 2.745117 3.649648 18 C 2.535363 6.254247 9.968314 4.388122 5.656565 19 C 6.530176 2.332563 2.343222 4.864607 4.502767 20 C 7.395761 4.108252 2.353429 4.133879 4.647108 21 C 5.939090 3.807065 6.069638 4.199990 1.340823 22 C 1.710497 6.002194 10.143516 5.124888 5.859970 23 C 7.489846 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635172 11.128236 5.189166 6.620634 25 C 7.055162 5.363265 6.576590 4.013964 2.087977 26 C 4.698413 8.709086 12.423472 6.536484 7.700334 27 C 4.972847 8.081622 11.081762 4.941186 6.764643 28 C 6.072904 9.988398 13.529940 7.465472 8.733060 29 C 6.289797 9.444386 12.303553 6.110511 7.916849 30 C 6.761410 10.323803 13.480312 7.286319 8.834208 31 C 8.185729 11.715275 14.740762 8.513649 10.076532 32 H 2.767335 2.329899 6.071642 3.302973 4.099126 33 H 3.258569 3.891414 7.434632 2.590973 2.072419 34 H 3.393617 2.307548 6.344911 3.353597 2.058700 35 H 4.382913 4.940990 6.928849 2.531858 5.190742 36 H 4.786483 3.888388 5.438678 3.106348 5.164700 37 H 3.829735 4.586382 7.060083 3.847282 5.932812 38 H 5.192971 4.597718 6.379718 0.976569 2.439050 39 H 6.457714 4.491121 4.495499 2.324101 3.846741 40 H 6.933514 2.569959 2.608208 5.837237 5.206120 41 H 8.351491 5.192143 2.596899 4.754387 5.442240 42 H 5.844767 3.434043 6.098030 4.874749 2.130481 43 H 2.445334 6.812513 11.102968 6.169298 6.683858 44 H 7.989589 6.364187 7.067391 4.607777 3.129214 45 H 4.428909 8.668052 12.652673 7.015448 7.899826 46 H 4.904785 7.478072 10.168765 4.045832 6.162231 47 H 6.771398 10.836607 14.517385 8.493485 9.611150 48 H 7.113952 9.933503 12.431661 6.285174 8.261882 6 7 8 9 10 6 N 0.000000 7 N 5.093926 0.000000 8 N 6.965452 2.252685 0.000000 9 N 7.608589 10.732887 12.733639 0.000000 10 C 3.231058 2.969155 4.488057 10.391040 0.000000 11 C 2.494443 4.447386 5.929840 10.046223 1.559950 12 C 3.587478 2.425713 3.605245 10.452632 1.545801 13 C 4.669511 3.409327 4.386244 11.830038 1.533405 14 C 3.018664 5.376523 7.009938 10.085357 2.550058 15 C 1.298410 4.884398 6.488632 8.867694 2.553582 16 C 5.519636 4.296059 4.660127 12.929272 2.574569 17 C 5.495450 3.688785 4.700467 12.221549 2.546877 18 C 1.376538 5.988241 7.756415 6.861724 4.435872 19 C 6.849073 5.215052 5.202912 14.224275 3.864196 20 C 6.830154 4.713708 5.236679 13.573411 3.841977 21 C 6.059612 2.196954 1.323589 12.315566 3.594875 22 C 2.313969 6.459788 7.932389 7.769687 4.804949 23 C 7.391217 5.364031 5.450398 14.494112 4.329288 24 C 2.453236 6.715272 8.616401 5.392293 5.549744 25 C 6.403391 1.322766 1.352570 11.779653 4.116815 26 C 3.743584 7.843560 9.629112 4.830631 6.819555 27 C 2.828325 6.593717 8.677090 4.831220 5.637084 28 C 4.877517 8.717924 10.572076 3.509223 7.924473 29 C 4.213425 7.607716 9.709151 3.509459 6.928508 30 C 5.069994 8.616407 10.613126 2.590976 7.976544 31 C 6.464284 9.754845 11.758777 1.162664 9.295809 32 H 3.327764 4.959194 6.082597 10.933763 2.142262 33 H 2.973609 2.730981 4.162074 9.481368 2.159817 34 H 4.068144 3.300852 3.916561 11.132690 2.193591 35 H 2.788818 5.287433 7.161695 9.302533 2.828843 36 H 4.057071 5.499189 6.959195 11.051014 2.764497 37 H 3.250354 6.381119 7.969314 10.119396 3.498869 38 H 3.789013 1.921085 4.050866 9.739723 1.932030 39 H 5.268667 3.537895 4.939511 11.520555 2.709161 40 H 7.581062 6.051649 5.758121 15.063402 4.726864 41 H 7.571765 5.289405 5.822657 13.982334 4.712031 42 H 6.410718 3.226026 2.152659 12.919828 4.004123 43 H 3.358021 7.318629 8.674537 7.741222 5.824104 44 H 7.106101 2.102384 2.149529 11.945415 4.950612 45 H 4.108465 8.207129 9.827740 5.631447 7.095078 46 H 2.446472 5.911079 8.072893 5.650422 4.878995 47 H 5.844312 9.637684 11.410691 3.492107 8.893812 48 H 4.842077 7.792544 9.957223 3.492741 7.270063 11 12 13 14 15 11 C 0.000000 12 C 2.543911 0.000000 13 C 2.523997 2.526584 0.000000 14 C 1.529561 3.901771 3.066578 0.000000 15 C 1.504677 2.906218 3.870960 2.486011 0.000000 16 C 3.155061 3.098712 1.395177 3.813301 4.486584 17 C 3.570433 3.635348 1.396260 3.628684 4.915853 18 C 3.672386 4.450131 5.905623 4.275564 2.218706 19 C 4.435430 4.400207 2.450312 4.832609 5.824604 20 C 4.744331 4.800101 2.441085 4.681983 6.168760 21 C 4.896133 2.530894 3.609375 6.111035 5.431444 22 C 3.910862 4.571910 6.187063 4.756957 2.436324 23 C 5.069577 5.082635 2.795977 5.174523 6.526064 24 C 4.938478 5.579491 7.045127 5.325943 3.582492 25 C 5.634062 3.474976 4.213487 6.560473 6.142901 26 C 6.169027 6.680446 8.326419 6.619346 4.728361 27 C 5.218735 5.879510 7.078538 5.346581 4.120674 28 C 7.360455 7.819993 9.434225 7.689433 5.975599 29 C 6.581110 7.145269 8.348409 6.620365 5.505805 30 C 7.542310 8.028279 9.449037 7.694468 6.305354 31 C 8.916468 9.353681 10.749577 8.998779 7.715510 32 H 1.094338 2.812362 2.633441 2.149596 2.107380 33 H 2.798789 1.093063 3.463443 4.149505 2.579432 34 H 2.762773 1.089947 2.829963 4.230684 3.124650 35 H 2.165286 4.185064 3.537819 1.091004 2.743847 36 H 2.170604 4.234955 2.692024 1.092993 3.440920 37 H 2.162965 4.699326 4.008155 1.093023 2.718726 38 H 3.220057 2.409685 2.726987 3.781586 3.745966 39 H 3.762062 3.869198 2.130366 3.645995 4.943618 40 H 5.145071 5.084910 3.426300 5.607225 6.464694 41 H 5.629099 5.707674 3.426358 5.391064 7.026976 42 H 5.086408 2.870324 3.919271 6.387163 5.615942 43 H 4.944808 5.449393 7.188718 5.797088 3.496165 44 H 6.481072 4.457977 5.010585 7.275206 6.979235 45 H 6.356972 6.821757 8.582027 6.943383 4.859579 46 H 4.565268 5.320013 6.249229 4.562471 3.713312 47 H 8.300211 8.702574 10.410458 8.673975 6.872179 48 H 7.043975 7.603752 8.609324 6.935404 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640228 6.814398 0.000000 19 C 1.384618 2.782722 7.998800 0.000000 20 C 2.758213 1.391171 8.149161 2.424695 0.000000 21 C 3.745305 4.286180 6.826672 4.501871 4.967745 22 C 6.654442 7.289123 1.372956 8.007552 8.555844 23 C 2.367540 2.385235 8.645128 1.386524 1.385663 24 C 7.917283 7.797265 1.469653 9.267158 9.165158 25 C 4.877502 4.314626 7.252779 5.542835 5.040393 26 C 9.117296 9.143809 2.509708 10.483667 10.510453 27 C 8.134089 7.595424 2.481104 9.431176 8.962626 28 C 10.316600 10.141580 3.778455 11.674589 11.520308 29 C 9.455150 8.764237 3.760558 10.735266 10.121020 30 C 10.473526 9.976804 4.270776 11.794338 11.348961 31 C 11.820139 11.195751 5.699069 13.126245 12.557829 32 H 2.736690 3.856306 4.305576 3.967610 4.823042 33 H 4.135624 4.487359 3.629075 5.466152 5.742802 34 H 2.891526 4.123738 4.787615 4.167549 5.117430 35 H 4.547917 3.839362 4.089604 5.566127 4.988388 36 H 3.346818 3.002582 5.342220 4.128385 3.842494 37 H 4.527240 4.630627 4.294385 5.488888 5.574103 38 H 4.015306 2.893616 4.928900 5.068985 4.213259 39 H 3.351924 1.084164 6.606328 3.866825 2.148122 40 H 2.152413 3.866108 8.650633 1.083441 3.410892 41 H 3.842251 2.165455 8.917674 3.400460 1.084122 42 H 3.676827 4.781583 7.099961 4.361765 5.342890 43 H 7.573011 8.328499 2.219779 8.915429 9.581949 44 H 5.763357 4.862442 7.957160 6.323695 5.493018 45 H 9.229187 9.525487 2.744167 10.600364 10.868302 46 H 7.384946 6.650365 2.668781 8.634353 8.002531 47 H 11.240569 11.164845 4.653910 12.608477 12.543369 48 H 9.804655 8.857500 4.628134 11.028451 10.178938 21 22 23 24 25 21 C 0.000000 22 C 6.865942 0.000000 23 C 5.039573 8.845023 0.000000 24 C 7.829760 2.537067 9.800789 0.000000 25 C 2.089271 7.654250 5.589887 7.957420 0.000000 26 C 8.832792 3.023194 11.093413 1.402932 9.030964 27 C 8.048105 3.775624 9.772348 1.402361 7.829866 28 C 9.883870 4.406603 12.200210 2.424394 9.869872 29 C 9.186591 4.956928 11.007028 2.425275 8.779078 30 C 10.049099 5.215252 12.166256 2.801318 9.759120 31 C 11.281236 6.619914 13.437596 4.229629 10.842980 32 H 4.931893 4.210322 4.841222 5.685559 6.023753 33 H 3.201058 3.814145 6.125387 4.663201 3.870507 34 H 2.644233 4.596541 5.107452 6.057496 4.134355 35 H 6.395098 4.866681 5.723175 4.890091 6.515686 36 H 6.130161 5.780597 4.312029 6.390219 6.560784 37 H 6.992287 4.638658 5.929230 5.349152 7.579696 38 H 3.676256 5.656339 5.115780 5.627241 3.138908 39 H 4.673707 7.271857 3.372220 7.420016 4.258711 40 H 5.013405 8.509021 2.162168 9.982633 6.291878 41 H 5.752712 9.428327 2.144646 9.837134 5.505408 42 H 1.081205 6.933310 5.137622 8.217705 3.149055 43 H 7.602560 1.080620 9.816422 2.947108 8.460620 44 H 3.135041 8.473486 6.176489 8.521589 1.081467 45 H 8.943983 2.725093 11.329543 2.165030 9.367277 46 H 7.484558 4.041592 8.876811 2.146438 7.167233 47 H 10.711967 5.065637 13.185158 3.407463 10.756109 48 H 9.547137 5.899340 11.167862 3.408633 8.921723 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806941 6.137018 8.074139 7.515973 8.388970 33 H 5.702617 5.026162 6.817338 6.260519 7.063069 34 H 7.053729 6.556134 8.283234 7.862636 8.646027 35 H 6.244935 4.653484 7.180695 5.842664 7.012810 36 H 7.699517 6.337407 8.754545 7.578556 8.706177 37 H 6.537467 5.502289 7.626088 6.755724 7.725482 38 H 6.922936 5.327678 7.787172 6.403621 7.564848 39 H 8.795919 7.039942 9.685867 8.116384 9.387814 40 H 11.140804 10.254042 12.380437 11.585576 12.589384 41 H 11.208717 9.502835 12.145369 10.583438 11.865306 42 H 9.154099 8.592723 10.284899 9.786944 10.578249 43 H 2.914421 4.322624 4.250859 5.322118 5.296481 44 H 9.592790 8.247181 10.320315 9.077009 10.087040 45 H 1.084895 3.404090 2.129715 3.873942 3.387455 46 H 3.392571 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788820 0.000000 33 H 8.383427 3.255785 0.000000 34 H 10.010283 2.600600 1.779354 0.000000 35 H 8.253034 3.058782 4.262434 4.742011 0.000000 36 H 9.983751 2.497197 4.715123 4.522241 1.776199 37 H 9.031713 2.474101 4.856218 4.871229 1.774235 38 H 8.735725 4.031688 2.595631 3.460934 3.485607 39 H 10.538122 4.316455 4.524809 4.583162 3.536973 40 H 13.947958 4.492474 6.144172 4.647938 6.436361 41 H 13.011132 5.803015 6.595903 6.117640 5.550372 42 H 11.856238 4.892668 3.584194 2.543372 6.828164 43 H 6.630467 5.142550 4.653805 5.377296 5.923130 44 H 11.075127 6.955245 4.764889 5.186571 7.110788 45 H 4.579413 6.841216 5.856365 7.034344 6.728319 46 H 4.595252 5.568600 4.593380 6.087400 3.763426 47 H 2.674679 8.952485 7.678860 9.101236 8.210767 48 H 2.674657 8.044196 6.785420 8.413121 6.041891 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.983022 4.816803 0.000000 39 H 3.162470 4.703836 2.407402 0.000000 40 H 4.931142 6.133218 6.047606 4.950175 0.000000 41 H 4.514501 6.282105 4.762330 2.498997 4.299215 42 H 6.394107 7.165903 4.506777 5.344367 4.653138 43 H 6.815886 5.598980 6.650918 8.332502 9.348895 44 H 7.244260 8.325871 3.662452 4.640416 7.107615 45 H 8.027091 6.782271 7.417440 9.289687 11.168888 46 H 5.484280 4.850973 4.469608 6.039997 9.508680 47 H 9.750117 8.557738 8.798294 10.735743 13.276527 48 H 7.809692 7.143635 6.524953 8.104707 11.935993 41 42 43 44 45 41 H 0.000000 42 H 6.217572 0.000000 43 H 10.473560 7.597285 0.000000 44 H 5.767282 4.166342 9.282150 0.000000 45 H 11.639312 9.143508 2.246274 10.010494 0.000000 46 H 8.494827 8.088829 4.796007 7.561346 4.296996 47 H 13.190793 11.066375 4.697554 11.212038 2.451822 48 H 10.536322 10.233527 6.345077 9.105814 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479463 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): 0.2760346 0.0623236 0.0596351 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3851188242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000002 0.000005 0.000005 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2954 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3516 230. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 5 cycles NFock= 5 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 0.000000376 -0.000003094 -0.000002105 2 9 0.000000321 -0.000002155 -0.000000761 3 9 -0.000000100 0.000001166 -0.000000139 4 8 -0.000000065 0.000001282 0.000000571 5 7 -0.000000014 -0.000000907 0.000002556 6 7 0.000000556 -0.000000310 -0.000001321 7 7 -0.000000214 0.000000122 0.000003221 8 7 -0.000000317 -0.000001107 0.000004752 9 7 -0.000000225 0.000002521 -0.000000065 10 6 0.000000027 -0.000000140 0.000000003 11 6 -0.000000114 -0.000000072 -0.000001596 12 6 0.000000103 -0.000001218 0.000001174 13 6 -0.000000132 0.000000384 -0.000000204 14 6 0.000000089 0.000000901 -0.000002727 15 6 0.000000163 -0.000000865 -0.000001217 16 6 -0.000000051 -0.000000893 -0.000000223 17 6 -0.000000073 0.000001762 0.000000520 18 6 0.000000017 -0.000000963 -0.000001407 19 6 0.000000298 -0.000000526 -0.000000335 20 6 -0.000000510 0.000001997 0.000000316 21 6 0.000000121 -0.000001670 0.000003573 22 6 0.000000398 -0.000002519 -0.000001665 23 6 -0.000000091 0.000000960 -0.000000359 24 6 0.000000111 -0.000000299 -0.000001049 25 6 -0.000000234 -0.000000033 0.000005200 26 6 0.000000146 -0.000001098 -0.000001269 27 6 -0.000000062 0.000001222 -0.000000764 28 6 0.000000053 -0.000000413 -0.000000959 29 6 -0.000000116 0.000001921 -0.000000230 30 6 0.000000035 0.000001208 -0.000000665 31 6 -0.000000440 0.000001759 -0.000000086 32 1 0.000000294 -0.000001276 -0.000001955 33 1 0.000000122 -0.000001429 0.000001356 34 1 0.000000180 -0.000002430 0.000000844 35 1 -0.000000085 0.000001965 -0.000002238 36 1 -0.000000006 0.000001461 -0.000002670 37 1 0.000000134 0.000000673 -0.000003767 38 1 -0.000000268 0.000001458 0.000001669 39 1 -0.000000318 0.000002632 0.000000595 40 1 0.000000187 -0.000001480 -0.000000797 41 1 -0.000000414 0.000003201 0.000000500 42 1 0.000000105 -0.000002855 0.000003184 43 1 0.000000407 -0.000003483 -0.000001922 44 1 -0.000000442 0.000000977 0.000005636 45 1 0.000000501 -0.000002283 -0.000001473 46 1 -0.000000265 0.000001836 -0.000000570 47 1 0.000000186 -0.000001044 -0.000000997 48 1 -0.000000375 0.000003155 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 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 0.000000316 RMS 0.000000083 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 74 75 DE= -7.44D-10 DEPred=-5.81D-10 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00177 0.00275 0.00333 0.00469 Eigenvalues --- 0.00561 0.00996 0.01244 0.01480 0.01590 Eigenvalues --- 0.01668 0.01810 0.01942 0.01992 0.02070 Eigenvalues --- 0.02121 0.02144 0.02151 0.02172 0.02196 Eigenvalues --- 0.02204 0.02209 0.02223 0.02238 0.02246 Eigenvalues --- 0.02268 0.02277 0.02286 0.02298 0.02477 Eigenvalues --- 0.02520 0.02863 0.02972 0.03823 0.04760 Eigenvalues --- 0.04894 0.04982 0.05420 0.05523 0.05622 Eigenvalues --- 0.05699 0.05899 0.06197 0.06500 0.07074 Eigenvalues --- 0.07161 0.08140 0.08920 0.09286 0.12094 Eigenvalues --- 0.13024 0.14013 0.14698 0.15319 0.15951 Eigenvalues --- 0.16002 0.16004 0.16008 0.16014 0.16035 Eigenvalues --- 0.16061 0.16133 0.16163 0.16571 0.16845 Eigenvalues --- 0.17697 0.18453 0.20171 0.21609 0.22029 Eigenvalues --- 0.22459 0.22772 0.23290 0.23541 0.24046 Eigenvalues --- 0.24128 0.24282 0.24612 0.24897 0.24981 Eigenvalues --- 0.25060 0.25561 0.25905 0.26670 0.27167 Eigenvalues --- 0.27611 0.28781 0.29554 0.29975 0.31165 Eigenvalues --- 0.32256 0.33034 0.33947 0.34437 0.34493 Eigenvalues --- 0.34528 0.34539 0.34838 0.35241 0.35335 Eigenvalues --- 0.35404 0.35442 0.35466 0.35517 0.35561 Eigenvalues --- 0.35627 0.35739 0.35877 0.35988 0.36388 Eigenvalues --- 0.36524 0.41229 0.42200 0.42458 0.42791 Eigenvalues --- 0.42933 0.43520 0.45118 0.45417 0.46062 Eigenvalues --- 0.46471 0.47022 0.47614 0.47652 0.47738 Eigenvalues --- 0.48458 0.48929 0.49918 0.50552 0.52551 Eigenvalues --- 0.53196 0.54479 0.55996 0.57300 0.61637 Eigenvalues --- 0.63664 0.65396 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.04328988D-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=F Rises=F RFO-DIIS coefs: 0.89267 0.10733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.993265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701203 2.561137 2 9 0 -3.564277 -1.136593 1.728014 3 9 0 -6.998690 -1.092978 -1.444110 4 8 0 -0.864837 0.296974 -1.249630 5 7 0 -2.136060 2.031912 0.742885 6 7 0 1.551066 -1.019850 0.226872 7 7 0 -1.834037 2.740218 -0.365442 8 7 0 -3.515890 3.729746 0.760077 9 7 0 8.659888 0.910452 -1.678177 10 6 0 -1.554998 -0.206797 -0.135046 11 6 0 -0.884035 -1.559987 0.254990 12 6 0 -1.434386 0.798745 1.032788 13 6 0 -3.029968 -0.450534 -0.476202 14 6 0 -0.801506 -2.504240 -0.945483 15 6 0 0.479778 -1.381600 0.865110 16 6 0 -3.962329 -0.899215 0.459699 17 6 0 -3.507836 -0.231864 -1.769788 18 6 0 2.651019 -0.965456 1.052706 19 6 0 -5.296965 -1.122650 0.166461 20 6 0 -4.838911 -0.442192 -2.115273 21 6 0 -3.140320 2.632339 1.397678 22 6 0 2.402193 -1.304124 2.359763 23 6 0 -5.712389 -0.884577 -1.134767 24 6 0 3.947900 -0.566652 0.487963 25 6 0 -2.691375 3.746113 -0.312002 26 6 0 5.110691 -0.517296 1.271353 27 6 0 4.034057 -0.224474 -0.869279 28 6 0 6.322845 -0.138462 0.720292 29 6 0 5.241351 0.155875 -1.432167 30 6 0 6.395175 0.201075 -0.638459 31 6 0 7.643611 0.592150 -1.211644 32 1 0 -1.525255 -2.012116 1.017873 33 1 0 -0.377259 1.029862 1.187229 34 1 0 -1.850623 0.392093 1.954398 35 1 0 -0.146622 -2.086519 -1.711593 36 1 0 -1.792502 -2.664834 -1.377654 37 1 0 -0.401213 -3.472184 -0.633155 38 1 0 -1.066734 1.250817 -1.305387 39 1 0 -2.801720 0.106068 -2.519864 40 1 0 -5.983989 -1.469864 0.928880 41 1 0 -5.197440 -0.269319 -3.123683 42 1 0 -3.552989 2.246133 2.319391 43 1 0 3.084806 -1.343908 3.196541 44 1 0 -2.712791 4.514258 -1.072965 45 1 0 5.075740 -0.777825 2.323921 46 1 0 3.136016 -0.261291 -1.475400 47 1 0 7.215806 -0.104156 1.335128 48 1 0 5.296944 0.418742 -2.483209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430747 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596137 4.267136 6.292371 0.000000 5 N 5.057204 3.612438 6.180053 2.931916 0.000000 6 N 2.560017 5.332334 8.711823 3.122607 4.813982 7 N 5.913689 4.733493 6.521546 2.773189 1.349557 8 N 7.137397 4.961904 6.344052 4.780264 2.187891 9 N 9.346041 12.853899 15.787957 9.554078 11.120778 10 C 3.849505 2.893564 5.668575 1.404423 2.473907 11 C 2.830277 3.087517 6.363493 2.390095 3.835016 12 C 3.655133 2.960626 6.377704 2.405325 1.448134 13 C 5.008265 2.369542 4.135255 2.417592 2.906507 14 C 3.917966 4.080556 6.375373 2.818389 5.020786 15 C 1.747005 4.142343 7.832195 3.016244 4.302280 16 C 5.222208 1.350340 3.589083 3.734585 3.465106 17 C 6.249049 3.613355 3.610214 2.745118 3.649655 18 C 2.535363 6.254217 9.968312 4.388135 5.656530 19 C 6.530154 2.332563 2.343221 4.864607 4.502760 20 C 7.395753 4.108252 2.353429 4.133880 4.647113 21 C 5.939101 3.807061 6.069659 4.199999 1.340823 22 C 1.710497 6.002161 10.143502 5.124912 5.859963 23 C 7.489829 3.587954 1.339288 4.990793 4.982130 24 C 3.975880 7.635140 11.128241 5.189173 6.620581 25 C 7.055193 5.363249 6.576581 4.013969 2.087977 26 C 4.698413 8.709026 12.423456 6.536461 7.700203 27 C 4.972847 8.081619 11.081798 4.941229 6.764665 28 C 6.072904 9.988340 13.529931 7.465452 8.732932 29 C 6.289798 9.444379 12.303592 6.110545 7.916853 30 C 6.761410 10.323770 13.480329 7.286323 8.834140 31 C 8.185730 11.715242 14.740783 8.513652 10.076460 32 H 2.767328 2.329903 6.071627 3.302971 4.099129 33 H 3.258608 3.891408 7.434631 2.590972 2.072420 34 H 3.393622 2.307540 6.344910 3.353597 2.058699 35 H 4.382898 4.941014 6.928889 2.531854 5.190741 36 H 4.786471 3.888428 5.438708 3.106326 5.164701 37 H 3.829710 4.586401 7.060097 3.847277 5.932811 38 H 5.193008 4.597713 6.379711 0.976569 2.439054 39 H 6.457722 4.491120 4.495499 2.324103 3.846753 40 H 6.933486 2.569960 2.608207 5.837238 5.206111 41 H 8.351486 5.192143 2.596899 4.754388 5.442248 42 H 5.844763 3.434049 6.098070 4.874760 2.130481 43 H 2.445333 6.812478 11.102950 6.169328 6.683863 44 H 7.989626 6.364168 7.067374 4.607779 3.129213 45 H 4.428911 8.667970 12.652637 7.015406 7.899642 46 H 4.904785 7.478097 10.168822 4.045919 6.162333 47 H 6.771397 10.836534 14.517363 8.493449 9.610980 48 H 7.113953 9.933514 12.431719 6.285228 8.261934 6 7 8 9 10 6 N 0.000000 7 N 5.093905 0.000000 8 N 6.965415 2.252685 0.000000 9 N 7.608589 10.732836 12.733541 0.000000 10 C 3.231048 2.969149 4.488064 10.391024 0.000000 11 C 2.494445 4.447382 5.929844 10.046226 1.559949 12 C 3.587438 2.425714 3.605246 10.452568 1.545800 13 C 4.669508 3.409314 4.386256 11.830036 1.533405 14 C 3.018679 5.376514 7.009949 10.085383 2.550058 15 C 1.298410 4.884402 6.488625 8.867695 2.553583 16 C 5.519627 4.296040 4.660130 12.929260 2.574569 17 C 5.495458 3.688776 4.700493 12.221570 2.546877 18 C 1.376538 5.988230 7.756373 6.861724 4.435865 19 C 6.849069 5.215030 5.202917 14.224273 3.864196 20 C 6.830163 4.713694 5.236706 13.573440 3.841977 21 C 6.059569 2.196954 1.323589 12.315466 3.594884 22 C 2.313969 6.459806 7.932374 7.769688 4.804952 23 C 7.391221 5.364012 5.450414 14.494129 4.329288 24 C 2.453237 6.715242 8.616336 5.392294 5.549732 25 C 6.403366 1.322766 1.352570 11.779583 4.116815 26 C 3.743585 7.843451 9.628949 4.830630 6.819514 27 C 2.828324 6.593768 8.677117 4.831220 5.637104 28 C 4.877518 8.717817 10.571912 3.509223 7.924435 29 C 4.213424 7.607749 9.709159 3.509459 6.928522 30 C 5.069995 8.616363 10.613040 2.590976 7.976530 31 C 6.464285 9.754796 11.758684 1.162664 9.295794 32 H 3.327766 4.959192 6.082603 10.933766 2.142261 33 H 2.973557 2.730990 4.162071 9.481288 2.159816 34 H 4.068098 3.300852 3.916560 11.132616 2.193591 35 H 2.788830 5.287427 7.161707 9.302557 2.828847 36 H 4.057083 5.499171 6.959210 11.051038 2.764493 37 H 3.250382 6.381112 7.969322 10.119443 3.498868 38 H 3.789014 1.921084 4.050875 9.739713 1.932029 39 H 5.268681 3.537893 4.939543 11.520587 2.709162 40 H 7.581055 6.051625 5.758120 15.063393 4.726864 41 H 7.571780 5.289394 5.822690 13.982377 4.712032 42 H 6.410667 3.226026 2.152659 12.919712 4.004135 43 H 3.358020 7.318662 8.674532 7.741224 5.824111 44 H 7.106083 2.102384 2.149528 11.945356 4.950611 45 H 4.108469 8.206967 9.827507 5.631446 7.095018 46 H 2.446469 5.911217 8.073016 5.650422 4.879050 47 H 5.844314 9.637534 11.410468 3.492107 8.893759 48 H 4.842075 7.792629 9.957294 3.492742 7.270095 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526584 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906208 3.870958 2.486012 0.000000 16 C 3.155063 3.098708 1.395178 3.813324 4.486576 17 C 3.570429 3.635351 1.396259 3.628689 4.915856 18 C 3.672387 4.450094 5.905618 4.275575 2.218706 19 C 4.435432 4.400204 2.450312 4.832635 5.824596 20 C 4.744329 4.800104 2.441085 4.681995 6.168761 21 C 4.896137 2.530894 3.609392 6.111047 5.431432 22 C 3.910861 4.571899 6.187058 4.756955 2.436324 23 C 5.069577 5.082635 2.795977 5.174544 6.526061 24 C 4.938480 5.579440 7.045122 5.325962 3.582493 25 C 5.634062 3.474976 4.213485 6.560473 6.142902 26 C 6.169030 6.680338 8.326388 6.619394 4.728362 27 C 5.218736 5.879516 7.078564 5.346570 4.120674 28 C 7.360459 7.819888 9.434198 7.689479 5.975600 29 C 6.581112 7.145261 8.348432 6.620362 5.505805 30 C 7.542313 8.028219 9.449034 7.694492 6.305355 31 C 8.916471 9.353619 10.749575 8.998804 7.715511 32 H 1.094338 2.812369 2.633430 2.149596 2.107379 33 H 2.798787 1.093063 3.463443 4.149496 2.579423 34 H 2.762770 1.089947 2.829963 4.230685 3.124629 35 H 2.165286 4.185058 3.537841 1.091004 2.743845 36 H 2.170604 4.234956 2.692037 1.092993 3.440920 37 H 2.162964 4.699324 4.008160 1.093023 2.718728 38 H 3.220058 2.409688 2.726982 3.781577 3.745981 39 H 3.762057 3.869204 2.130366 3.645990 4.943626 40 H 5.145074 5.084906 3.426300 5.607254 6.464684 41 H 5.629096 5.707678 3.426358 5.391072 7.026980 42 H 5.086415 2.870323 3.919299 6.387182 5.615923 43 H 4.944806 5.449393 7.188714 5.797081 3.496164 44 H 6.481070 4.457977 5.010578 7.275203 6.979239 45 H 6.356978 6.821608 8.581976 6.943452 4.859582 46 H 4.565267 5.320080 6.249285 4.562424 3.713311 47 H 8.300215 8.702440 10.410417 8.674035 6.872180 48 H 7.043976 7.603778 8.609366 6.935382 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640212 6.814406 0.000000 19 C 1.384617 2.782722 7.998787 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286207 6.826621 4.501884 4.967774 22 C 6.654423 7.289127 1.372956 8.007531 8.555844 23 C 2.367540 2.385234 8.645125 1.386524 1.385663 24 C 7.917267 7.797276 1.469653 9.267148 9.165171 25 C 4.877491 4.314632 7.252758 5.542822 5.040396 26 C 9.117255 9.143796 2.509709 10.483632 10.510444 27 C 8.134104 7.595467 2.481104 9.431196 8.962670 28 C 10.316562 10.141573 3.778455 11.674559 11.520307 29 C 9.455162 8.764280 3.760558 10.735285 10.121067 30 C 10.473513 9.976821 4.270777 11.794332 11.348985 31 C 11.820127 11.195771 5.699069 13.126242 12.557856 32 H 2.736683 3.856290 4.305575 3.967600 4.823025 33 H 4.135622 4.487361 3.629030 5.466149 5.742804 34 H 2.891522 4.123740 4.787564 4.167545 5.117432 35 H 4.547946 3.839386 4.089612 5.566162 4.988420 36 H 3.346853 3.002579 5.342229 4.128424 3.842502 37 H 4.527255 4.630627 4.294408 5.488905 5.574108 38 H 4.015300 2.893612 4.928911 5.068977 4.213254 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650615 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676850 4.781620 7.099895 4.361795 5.342933 43 H 7.572989 8.328504 2.219780 8.915404 9.581948 44 H 5.763341 4.862442 7.957149 6.323675 5.493013 45 H 9.229125 9.525455 2.744169 10.600309 10.868274 46 H 7.384988 6.650435 2.668781 8.634397 8.002600 47 H 11.240516 11.164824 4.653910 12.608432 12.543354 48 H 9.804685 8.857562 4.628133 11.028488 10.179005 21 22 23 24 25 21 C 0.000000 22 C 6.865916 0.000000 23 C 5.039595 8.845011 0.000000 24 C 7.829687 2.537068 9.800792 0.000000 25 C 2.089270 7.654258 5.589880 7.957378 0.000000 26 C 8.832629 3.023193 11.093393 1.402932 9.030831 27 C 8.048116 3.775625 9.772382 1.402361 7.829914 28 C 9.883708 4.406602 12.200196 2.424394 9.869737 29 C 9.186583 4.956930 11.007062 2.425275 8.779108 30 C 10.049008 5.215253 12.166268 2.801318 9.759061 31 C 11.281139 6.619914 13.437611 4.229629 10.842914 32 H 4.931901 4.210318 4.841208 5.685561 6.023753 33 H 3.201052 3.814142 6.125386 4.663135 3.870510 34 H 2.644231 4.596512 5.107452 6.057433 4.134354 35 H 6.395109 4.866677 5.723212 4.890108 6.515690 36 H 6.130181 5.780595 4.312056 6.390235 6.560779 37 H 6.992295 4.638657 5.929242 5.349188 7.579696 38 H 3.676265 5.656369 5.115773 5.627242 3.138913 39 H 4.673738 7.271872 3.372220 7.420037 4.258727 40 H 5.013412 8.508993 2.162167 9.982616 6.291861 41 H 5.752745 9.428331 2.144646 9.837156 5.505416 42 H 1.081205 6.933264 5.137661 8.217616 3.149055 43 H 7.602542 1.080620 9.816408 2.947109 8.460641 44 H 3.135041 8.473504 6.176474 8.521558 1.081467 45 H 8.943757 2.725092 11.329504 2.165031 9.367080 46 H 7.484655 4.041593 8.876868 2.146438 7.167375 47 H 10.711754 5.065636 13.185131 3.407463 10.755922 48 H 9.547184 5.899341 11.167917 3.408633 8.921815 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787953 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806947 6.137016 8.074145 7.515972 8.388973 33 H 5.702487 5.026161 6.817213 6.260500 7.062994 34 H 7.053611 6.556125 8.283121 7.862615 8.645957 35 H 6.244979 4.653470 7.180738 5.842659 7.012832 36 H 7.699560 6.337396 8.754586 7.578552 8.706199 37 H 6.537554 5.502272 7.626171 6.755721 7.725526 38 H 6.922889 5.327734 7.787127 6.403664 7.564842 39 H 8.795917 7.039996 9.685871 8.116438 9.387843 40 H 11.140763 10.254055 12.380400 11.585588 12.589372 41 H 11.208719 9.502888 12.145379 10.583495 11.865341 42 H 9.153921 8.592717 10.284721 9.786919 10.578142 43 H 2.914420 4.322627 4.250859 5.322121 5.296483 44 H 9.592666 8.247244 10.320189 9.077054 10.086991 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871954 2.146703 3.396523 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383348 3.255796 0.000000 34 H 10.010211 2.600608 1.779354 0.000000 35 H 8.253057 3.058782 4.262416 4.742006 0.000000 36 H 9.983773 2.497200 4.715115 4.522250 1.776199 37 H 9.031758 2.474098 4.856211 4.871227 1.774236 38 H 8.735716 4.031688 2.595637 3.460937 3.485602 39 H 10.538153 4.316439 4.524814 4.583166 3.536988 40 H 13.947947 4.492468 6.144168 4.647933 6.436398 41 H 13.011172 5.802996 6.595906 6.117643 5.550403 42 H 11.856125 4.892682 3.584183 2.543370 6.828180 43 H 6.630468 5.142544 4.653817 5.377274 5.923122 44 H 11.075073 6.955243 4.764893 5.186570 7.110790 45 H 4.579412 6.841226 5.856193 7.034185 6.728382 46 H 4.595252 5.568595 4.593448 6.087445 3.763370 47 H 2.674679 8.952492 7.678705 9.101093 8.210823 48 H 2.674657 8.044193 6.785437 8.413132 6.041865 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982999 4.816799 0.000000 39 H 3.162446 4.703827 2.407401 0.000000 40 H 4.931189 6.133239 6.047599 4.950175 0.000000 41 H 4.514501 6.282106 4.762325 2.498997 4.299214 42 H 6.394142 7.165917 4.506787 5.344405 4.653162 43 H 6.815881 5.598970 6.650957 8.332521 9.348861 44 H 7.244248 8.325868 3.662455 4.640427 7.107591 45 H 8.027154 6.782396 7.417361 9.289666 11.168826 46 H 5.484237 4.850897 4.469730 6.040080 9.508717 47 H 9.750173 8.557847 8.798224 10.735734 13.276475 48 H 7.809669 7.143599 6.525030 8.104781 11.936023 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473565 7.597243 0.000000 44 H 5.767281 4.166342 9.282183 0.000000 45 H 11.639295 9.143265 2.246271 10.010305 0.000000 46 H 8.494903 8.088905 4.796010 7.561506 4.296996 47 H 13.190790 11.066145 4.697553 11.211856 2.451821 48 H 10.536400 10.233554 6.345080 9.105927 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760347 0.0623238 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3858339594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 -0.000003 0.000004 Rot= 1.000000 -0.000004 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2872 1202. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000002929 -0.000001967 2 9 0.000000291 -0.000002249 -0.000000662 3 9 -0.000000074 0.000001173 -0.000000173 4 8 -0.000000186 0.000001316 0.000000598 5 7 -0.000000057 -0.000001055 0.000002782 6 7 -0.000000001 -0.000000175 -0.000001163 7 7 -0.000000152 0.000000299 0.000003450 8 7 -0.000000050 -0.000001301 0.000004860 9 7 -0.000000422 0.000002445 0.000000051 10 6 0.000000057 0.000000087 0.000000089 11 6 0.000000266 -0.000000501 -0.000001568 12 6 0.000000069 -0.000001223 0.000001160 13 6 -0.000000070 0.000000286 -0.000000087 14 6 0.000000025 0.000000981 -0.000002665 15 6 0.000000224 -0.000000936 -0.000001507 16 6 0.000000081 -0.000000819 -0.000000367 17 6 -0.000000299 0.000001756 0.000000227 18 6 0.000000145 -0.000001045 -0.000001404 19 6 0.000000101 -0.000000547 -0.000000445 20 6 -0.000000212 0.000002053 0.000000290 21 6 -0.000000066 -0.000001684 0.000003532 22 6 0.000000465 -0.000002512 -0.000001659 23 6 -0.000000174 0.000000897 -0.000000192 24 6 0.000000166 -0.000000324 -0.000001102 25 6 -0.000000361 0.000000187 0.000004757 26 6 0.000000318 -0.000001116 -0.000001174 27 6 -0.000000135 0.000001275 -0.000000773 28 6 -0.000000009 -0.000000484 -0.000000768 29 6 -0.000000314 0.000001952 -0.000000355 30 6 -0.000000158 0.000001125 -0.000000553 31 6 0.000000075 0.000001940 -0.000000403 32 1 0.000000276 -0.000001280 -0.000001956 33 1 0.000000093 -0.000001389 0.000001304 34 1 0.000000230 -0.000002347 0.000000775 35 1 -0.000000103 0.000001934 -0.000002236 36 1 -0.000000024 0.000001447 -0.000002689 37 1 0.000000126 0.000000687 -0.000003810 38 1 -0.000000283 0.000001405 0.000001703 39 1 -0.000000324 0.000002676 0.000000653 40 1 0.000000217 -0.000001478 -0.000000748 41 1 -0.000000418 0.000003190 0.000000506 42 1 0.000000169 -0.000002867 0.000003145 43 1 0.000000527 -0.000003447 -0.000001877 44 1 -0.000000452 0.000001025 0.000005624 45 1 0.000000346 -0.000002385 -0.000001453 46 1 -0.000000152 0.000001843 -0.000000613 47 1 0.000000227 -0.000001064 -0.000000980 48 1 -0.000000351 0.000003179 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000039 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 76 DE= 1.05D-11 DEPred=-4.99D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 3.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00194 0.00288 0.00336 0.00463 Eigenvalues --- 0.00561 0.00996 0.01244 0.01483 0.01597 Eigenvalues --- 0.01665 0.01810 0.01940 0.02000 0.02072 Eigenvalues --- 0.02126 0.02147 0.02153 0.02171 0.02197 Eigenvalues --- 0.02204 0.02210 0.02223 0.02238 0.02247 Eigenvalues --- 0.02268 0.02277 0.02287 0.02301 0.02476 Eigenvalues --- 0.02520 0.02886 0.02994 0.03817 0.04773 Eigenvalues --- 0.04907 0.04988 0.05408 0.05504 0.05623 Eigenvalues --- 0.05707 0.05915 0.06228 0.06535 0.07053 Eigenvalues --- 0.07187 0.08140 0.08931 0.09275 0.12133 Eigenvalues --- 0.13030 0.14394 0.14868 0.15310 0.15947 Eigenvalues --- 0.15999 0.16004 0.16007 0.16012 0.16038 Eigenvalues --- 0.16056 0.16129 0.16163 0.16602 0.16830 Eigenvalues --- 0.17712 0.18455 0.20173 0.21614 0.21936 Eigenvalues --- 0.22455 0.22770 0.23288 0.23624 0.24039 Eigenvalues --- 0.24171 0.24297 0.24630 0.24900 0.24984 Eigenvalues --- 0.25055 0.25567 0.25919 0.26702 0.27098 Eigenvalues --- 0.27915 0.28874 0.29571 0.29896 0.31118 Eigenvalues --- 0.32259 0.33045 0.33996 0.34436 0.34484 Eigenvalues --- 0.34532 0.34560 0.34838 0.35241 0.35333 Eigenvalues --- 0.35405 0.35442 0.35463 0.35516 0.35562 Eigenvalues --- 0.35631 0.35753 0.35874 0.35983 0.36514 Eigenvalues --- 0.36606 0.41187 0.42222 0.42536 0.42818 Eigenvalues --- 0.42922 0.43673 0.45090 0.45422 0.46053 Eigenvalues --- 0.46507 0.47025 0.47570 0.47640 0.47737 Eigenvalues --- 0.48418 0.48923 0.50210 0.50414 0.52549 Eigenvalues --- 0.53201 0.54554 0.55998 0.57277 0.61590 Eigenvalues --- 0.63644 0.65602 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.67938493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51964 0.48036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 -0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 0.00000 -0.00000 1.94173 A16 1.96968 0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 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1.92683 A55 2.14388 0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08557 0.00000 -0.00000 -0.00000 -0.00000 2.08556 A65 2.07250 0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 -0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 0.00000 2.10001 A80 2.09300 -0.00000 -0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 0.00000 2.09461 A83 2.09586 0.00000 -0.00000 0.00000 -0.00000 2.09586 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D3 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 -0.00001 -0.00000 -0.00001 3.14076 D5 -2.81059 -0.00000 0.00000 -0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 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0.00000 0.00515 D25 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 0.00000 3.13836 D30 -0.92406 -0.00000 -0.00001 0.00001 0.00000 -0.92406 D31 1.24446 0.00000 -0.00001 0.00001 0.00000 1.24446 D32 -2.99049 0.00000 -0.00001 0.00001 0.00000 -2.99049 D33 -2.99459 0.00000 -0.00001 0.00001 0.00000 -2.99459 D34 -0.82607 0.00000 -0.00001 0.00001 0.00000 -0.82607 D35 1.22217 0.00000 -0.00001 0.00001 0.00000 1.22217 D36 1.17255 -0.00000 -0.00001 0.00001 0.00000 1.17255 D37 -2.94212 -0.00000 -0.00001 0.00001 0.00000 -2.94212 D38 -0.89388 -0.00000 -0.00001 0.00001 0.00000 -0.89388 D39 1.16667 0.00000 -0.00000 0.00000 0.00000 1.16667 D40 -0.91784 0.00000 -0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 0.00000 -0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 -0.00000 0.00000 0.00000 -3.06530 D43 1.13338 0.00000 -0.00000 0.00000 0.00000 1.13338 D44 -0.96765 0.00000 -0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 -0.00000 -0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 0.00000 -0.00000 0.00000 0.00000 1.13878 D48 -3.09566 0.00000 -0.00000 0.00001 0.00000 -3.09566 D49 0.04990 0.00000 -0.00000 0.00001 0.00000 0.04991 D50 1.12690 0.00000 -0.00000 0.00000 0.00000 1.12690 D51 -2.01072 0.00000 -0.00000 0.00000 0.00000 -2.01072 D52 -0.98611 -0.00000 -0.00000 0.00001 0.00000 -0.98610 D53 2.15946 -0.00000 -0.00000 0.00001 0.00000 2.15946 D54 1.12691 0.00000 -0.00000 0.00000 -0.00000 1.12691 D55 -0.97567 0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 0.00000 -0.00000 0.00000 -0.00000 -3.06440 D57 -1.06922 -0.00000 -0.00000 0.00000 -0.00000 -1.06922 D58 3.11138 -0.00000 -0.00000 0.00000 -0.00000 3.11138 D59 1.02266 -0.00000 -0.00000 0.00000 -0.00000 1.02266 D60 -3.11721 -0.00000 -0.00000 0.00000 -0.00000 -3.11721 D61 1.06339 0.00000 -0.00000 0.00000 -0.00000 1.06339 D62 -1.02533 0.00000 -0.00000 0.00000 -0.00000 -1.02533 D63 1.91776 0.00000 -0.00001 0.00002 0.00001 1.91777 D64 -1.25113 0.00000 -0.00001 0.00002 0.00001 -1.25112 D65 -2.18525 0.00000 -0.00001 0.00002 0.00001 -2.18524 D66 0.92904 -0.00000 -0.00002 0.00002 0.00001 0.92905 D67 -0.12014 0.00000 -0.00001 0.00002 0.00001 -0.12013 D68 2.99415 0.00000 -0.00001 0.00002 0.00001 2.99416 D69 -0.00179 -0.00000 0.00000 -0.00000 0.00000 -0.00179 D70 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D71 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D74 0.00845 -0.00000 -0.00000 -0.00000 -0.00000 0.00845 D75 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13860 D78 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D86 3.13851 0.00000 0.00001 -0.00000 0.00001 3.13852 D87 -3.14013 0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D88 -0.00193 0.00000 0.00001 -0.00000 0.00000 -0.00192 D89 -3.11942 0.00000 0.00007 -0.00000 0.00007 -3.11936 D90 0.02241 0.00000 0.00007 -0.00000 0.00007 0.02248 D91 0.02097 0.00000 0.00007 -0.00000 0.00007 0.02104 D92 -3.12038 0.00000 0.00007 0.00000 0.00007 -3.12031 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D102 0.00192 0.00000 0.00001 0.00000 0.00001 0.00193 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13991 0.00000 0.00001 0.00000 0.00001 -3.13990 D105 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D107 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13979 -0.00000 -0.00001 0.00000 -0.00001 3.13978 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.424933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701206 2.561146 2 9 0 -3.564278 -1.136573 1.728023 3 9 0 -6.998690 -1.092982 -1.444101 4 8 0 -0.864835 0.296958 -1.249635 5 7 0 -2.136051 2.031916 0.742866 6 7 0 1.551064 -1.019852 0.226881 7 7 0 -1.834027 2.740213 -0.365467 8 7 0 -3.515880 3.729751 0.760042 9 7 0 8.659873 0.910489 -1.678173 10 6 0 -1.554996 -0.206802 -0.135047 11 6 0 -0.884036 -1.559990 0.255001 12 6 0 -1.434380 0.798750 1.032778 13 6 0 -3.029967 -0.450539 -0.476199 14 6 0 -0.801509 -2.504252 -0.945465 15 6 0 0.479776 -1.381602 0.865120 16 6 0 -3.962329 -0.899207 0.459705 17 6 0 -3.507834 -0.231881 -1.769788 18 6 0 2.651019 -0.965461 1.052714 19 6 0 -5.296966 -1.122641 0.166470 20 6 0 -4.838909 -0.442209 -2.115271 21 6 0 -3.140312 2.632350 1.397653 22 6 0 2.402194 -1.304129 2.359771 23 6 0 -5.712389 -0.884581 -1.134760 24 6 0 3.947898 -0.566654 0.487968 25 6 0 -2.691365 3.746109 -0.312037 26 6 0 5.110706 -0.517374 1.271337 27 6 0 4.034035 -0.224394 -0.869255 28 6 0 6.322857 -0.138531 0.720276 29 6 0 5.241325 0.155965 -1.432143 30 6 0 6.395166 0.201092 -0.638454 31 6 0 7.643599 0.592178 -1.211640 32 1 0 -1.525258 -2.012112 1.017887 33 1 0 -0.377252 1.029866 1.187215 34 1 0 -1.850617 0.392108 1.954392 35 1 0 -0.146624 -2.086539 -1.711578 36 1 0 -1.792505 -2.664847 -1.377635 37 1 0 -0.401219 -3.472195 -0.633130 38 1 0 -1.066730 1.250801 -1.305400 39 1 0 -2.801717 0.106042 -2.519867 40 1 0 -5.983991 -1.469846 0.928893 41 1 0 -5.197438 -0.269346 -3.123683 42 1 0 -3.552981 2.246153 2.319369 43 1 0 3.084807 -1.343908 3.196548 44 1 0 -2.712779 4.514248 -1.073007 45 1 0 5.075772 -0.777976 2.323888 46 1 0 3.135980 -0.261155 -1.475359 47 1 0 7.215832 -0.104285 1.335095 48 1 0 5.296903 0.418897 -2.483169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596143 4.267136 6.292371 0.000000 5 N 5.057216 3.612436 6.180054 2.931916 0.000000 6 N 2.560017 5.332333 8.711821 3.122605 4.813974 7 N 5.913701 4.733491 6.521548 2.773189 1.349557 8 N 7.137409 4.961899 6.344050 4.780262 2.187891 9 N 9.346041 12.853890 15.787948 9.554063 11.120747 10 C 3.849511 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655144 2.960625 6.377705 2.405325 1.448133 13 C 5.008268 2.369542 4.135255 2.417592 2.906508 14 C 3.917962 4.080560 6.375373 2.818388 5.020786 15 C 1.747005 4.142344 7.832195 3.016245 4.302280 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249052 3.613355 3.610214 2.745118 3.649657 18 C 2.535363 6.254217 9.968311 4.388136 5.656529 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395755 4.108252 2.353429 4.133879 4.647116 21 C 5.939113 3.807056 6.069659 4.199998 1.340823 22 C 1.710497 6.002163 10.143503 5.124917 5.859970 23 C 7.489831 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635138 11.128239 5.189171 6.620573 25 C 7.055206 5.363245 6.576581 4.013968 2.087977 26 C 4.698415 8.709036 12.423462 6.536477 7.700238 27 C 4.972846 8.081601 11.081783 4.941197 6.764601 28 C 6.072905 9.988347 13.529934 7.465462 8.732953 29 C 6.289797 9.444361 12.303577 6.110514 7.916789 30 C 6.761411 10.323763 13.480322 7.286313 8.834118 31 C 8.185730 11.715233 14.740774 8.513639 10.076432 32 H 2.767327 2.329906 6.071626 3.302971 4.099130 33 H 3.258622 3.891409 7.434632 2.590971 2.072420 34 H 3.393632 2.307540 6.344912 3.353597 2.058699 35 H 4.382895 4.941017 6.928890 2.531853 5.190741 36 H 4.786468 3.888433 5.438708 3.106324 5.164701 37 H 3.829702 4.586405 7.060096 3.847277 5.932811 38 H 5.193016 4.597712 6.379711 0.976569 2.439053 39 H 6.457724 4.491120 4.495499 2.324102 3.846756 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351487 5.192143 2.596899 4.754388 5.442251 42 H 5.844775 3.434043 6.098068 4.874759 2.130481 43 H 2.445334 6.812480 11.102951 6.169332 6.683869 44 H 7.989638 6.364165 7.067373 4.607779 3.129213 45 H 4.428913 8.667993 12.652653 7.015438 7.899717 46 H 4.904783 7.478066 10.168799 4.045858 6.162225 47 H 6.771400 10.836548 14.517372 8.493469 9.611025 48 H 7.113952 9.933486 12.431696 6.285180 8.261836 6 7 8 9 10 6 N 0.000000 7 N 5.093899 0.000000 8 N 6.965408 2.252685 0.000000 9 N 7.608588 10.732801 12.733503 0.000000 10 C 3.231045 2.969150 4.488062 10.391011 0.000000 11 C 2.494444 4.447382 5.929843 10.046224 1.559949 12 C 3.587431 2.425713 3.605245 10.452545 1.545801 13 C 4.669506 3.409315 4.386254 11.830025 1.533405 14 C 3.018682 5.376514 7.009947 10.085389 2.550058 15 C 1.298410 4.884403 6.488624 8.867694 2.553583 16 C 5.519625 4.296040 4.660126 12.929250 2.574570 17 C 5.495456 3.688779 4.700493 12.221558 2.546877 18 C 1.376538 5.988229 7.756373 6.861724 4.435865 19 C 6.849068 5.215031 5.202913 14.224263 3.864196 20 C 6.830162 4.713698 5.236706 13.573429 3.841977 21 C 6.059562 2.196954 1.323589 12.315432 3.594883 22 C 2.313969 6.459813 7.932382 7.769689 4.804955 23 C 7.391219 5.364014 5.450412 14.494119 4.329288 24 C 2.453236 6.715234 8.616328 5.392293 5.549728 25 C 6.403360 1.322766 1.352570 11.779544 4.116815 26 C 3.743584 7.843489 9.628992 4.830630 6.819527 27 C 2.828323 6.593697 8.677044 4.831220 5.637077 28 C 4.877517 8.717841 10.571941 3.509223 7.924443 29 C 4.213423 7.607676 9.709082 3.509459 6.928495 30 C 5.069994 8.616337 10.613014 2.590976 7.976520 31 C 6.464284 9.754765 11.758651 1.162664 9.295782 32 H 3.327766 4.959193 6.082602 10.933766 2.142261 33 H 2.973548 2.730989 4.162072 9.481262 2.159816 34 H 4.068090 3.300852 3.916560 11.132594 2.193591 35 H 2.788833 5.287426 7.161705 9.302563 2.828846 36 H 4.057085 5.499171 6.959208 11.051043 2.764493 37 H 3.250387 6.381112 7.969321 10.119458 3.498868 38 H 3.789010 1.921084 4.050874 9.739690 1.932029 39 H 5.268678 3.537898 4.939544 11.520574 2.709161 40 H 7.581053 6.051625 5.758115 15.063384 4.726864 41 H 7.571778 5.289398 5.822691 13.982366 4.712032 42 H 6.410661 3.226026 2.152659 12.919680 4.004134 43 H 3.358020 7.318669 8.674540 7.741225 5.824114 44 H 7.106077 2.102384 2.149528 11.945314 4.950610 45 H 4.108468 8.207046 9.827599 5.631446 7.095047 46 H 2.446468 5.911095 8.072893 5.650422 4.879001 47 H 5.844313 9.637584 11.410529 3.492107 8.893776 48 H 4.842074 7.792517 9.957174 3.492742 7.270055 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155063 3.098709 1.395178 3.813326 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450093 5.905617 4.275575 2.218706 19 C 4.435432 4.400205 2.450312 4.832636 5.824596 20 C 4.744327 4.800105 2.441085 4.681994 6.168761 21 C 4.896136 2.530894 3.609391 6.111046 5.431431 22 C 3.910861 4.571905 6.187060 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174544 6.526061 24 C 4.938479 5.579433 7.045119 5.325964 3.582492 25 C 5.634062 3.474976 4.213484 6.560472 6.142903 26 C 6.169029 6.680363 8.326398 6.619380 4.728363 27 C 5.218735 5.879466 7.078542 5.346593 4.120672 28 C 7.360457 7.819903 9.434204 7.689469 5.975600 29 C 6.581110 7.145212 8.348410 6.620382 5.505804 30 C 7.542311 8.028201 9.449025 7.694497 6.305354 31 C 8.916469 9.353598 10.749564 8.998810 7.715510 32 H 1.094338 2.812370 2.633430 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149495 2.579423 34 H 2.762770 1.089947 2.829964 4.230685 3.124627 35 H 2.165285 4.185057 3.537842 1.091004 2.743845 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726982 3.781577 3.745983 39 H 3.762055 3.869205 2.130366 3.645986 4.943625 40 H 5.145075 5.084907 3.426300 5.607257 6.464684 41 H 5.629094 5.707679 3.426358 5.391070 7.026979 42 H 5.086414 2.870324 3.919297 6.387181 5.615922 43 H 4.944806 5.449398 7.188716 5.797079 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979240 45 H 6.356977 6.821665 8.581999 6.943424 4.859583 46 H 4.565266 5.319995 6.249247 4.562466 3.713309 47 H 8.300214 8.702473 10.410431 8.674016 6.872180 48 H 7.043974 7.603706 8.609333 6.935414 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640212 6.814405 0.000000 19 C 1.384617 2.782722 7.998787 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745311 4.286208 6.826620 4.501881 4.967775 22 C 6.654424 7.289129 1.372956 8.007532 8.555845 23 C 2.367540 2.385234 8.645125 1.386524 1.385663 24 C 7.917265 7.797274 1.469653 9.267146 9.165169 25 C 4.877489 4.314634 7.252758 5.542820 5.040398 26 C 9.117264 9.143806 2.509709 10.483640 10.510453 27 C 8.134085 7.595446 2.481104 9.431180 8.962653 28 C 10.316568 10.141578 3.778455 11.674564 11.520311 29 C 9.455143 8.764258 3.760558 10.735268 10.121048 30 C 10.473506 9.976813 4.270777 11.794326 11.348977 31 C 11.820118 11.195760 5.699069 13.126233 12.557847 32 H 2.736683 3.856288 4.305575 3.967599 4.823023 33 H 4.135622 4.487362 3.629028 5.466150 5.742805 34 H 2.891524 4.123742 4.787561 4.167547 5.117434 35 H 4.547948 3.839385 4.089612 5.566164 4.988419 36 H 3.346855 3.002576 5.342229 4.128426 3.842500 37 H 4.527257 4.630624 4.294408 5.488907 5.574105 38 H 4.015299 2.893612 4.928912 5.068977 4.213255 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650614 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676847 4.781621 7.099894 4.361792 5.342933 43 H 7.572991 8.328506 2.219779 8.915405 9.581950 44 H 5.763339 4.862443 7.957149 6.323673 5.493015 45 H 9.229147 9.525476 2.744169 10.600327 10.868293 46 H 7.384956 6.650399 2.668780 8.634370 8.002570 47 H 11.240529 11.164837 4.653911 12.608443 12.543365 48 H 9.804656 8.857529 4.628133 11.028462 10.178976 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039594 8.845012 0.000000 24 C 7.829679 2.537068 9.800790 0.000000 25 C 2.089270 7.654267 5.589880 7.957370 0.000000 26 C 8.832667 3.023195 11.093401 1.402932 9.030873 27 C 8.048050 3.775624 9.772366 1.402361 7.829839 28 C 9.883733 4.406604 12.200201 2.424394 9.869766 29 C 9.186516 4.956929 11.007045 2.425275 8.779029 30 C 10.048984 5.215254 12.166261 2.801318 9.759034 31 C 11.281110 6.619915 13.437602 4.229629 10.842879 32 H 4.931901 4.210318 4.841206 5.685561 6.023753 33 H 3.201053 3.814150 6.125387 4.663126 3.870510 34 H 2.644231 4.596515 5.107454 6.057425 4.134354 35 H 6.395107 4.866674 5.723213 4.890109 6.515689 36 H 6.130180 5.780593 4.312056 6.390236 6.560778 37 H 6.992295 4.638652 5.929242 5.349192 7.579695 38 H 3.676264 5.656375 5.115773 5.627238 3.138912 39 H 4.673740 7.271874 3.372220 7.420034 4.258729 40 H 5.013408 8.508994 2.162167 9.982614 6.291858 41 H 5.752746 9.428332 2.144646 9.837153 5.505418 42 H 1.081205 6.933271 5.137660 8.217609 3.149055 43 H 7.602549 1.080620 9.816409 2.947109 8.460650 44 H 3.135041 8.473513 6.176474 8.521551 1.081467 45 H 8.943840 2.725095 11.329521 2.165031 9.367169 46 H 7.484545 4.041591 8.876842 2.146438 7.167247 47 H 10.711806 5.065639 13.185142 3.407463 10.755981 48 H 9.547080 5.899341 11.167891 3.408633 8.921691 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137017 8.074143 7.515973 8.388973 33 H 5.702518 5.026101 6.817231 6.260443 7.062973 34 H 7.053633 6.556080 8.283133 7.862571 8.645940 35 H 6.244965 4.653494 7.180726 5.842680 7.012836 36 H 7.699547 6.337415 8.754576 7.578570 8.706202 37 H 6.537529 5.502313 7.626154 6.755759 7.725537 38 H 6.922914 5.327685 7.787143 6.403615 7.564826 39 H 8.795927 7.039973 9.685876 8.116414 9.387833 40 H 11.140771 10.254040 12.380405 11.585572 12.589366 41 H 11.208727 9.502871 12.145383 10.583477 11.865334 42 H 9.153957 8.592656 10.284745 9.786856 10.578120 43 H 2.914423 4.322626 4.250862 5.322121 5.296484 44 H 9.592710 8.247166 10.320219 9.076971 10.086963 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383324 3.255798 0.000000 34 H 10.010191 2.600610 1.779354 0.000000 35 H 8.253062 3.058782 4.262414 4.742006 0.000000 36 H 9.983778 2.497200 4.715114 4.522251 1.776199 37 H 9.031772 2.474099 4.856211 4.871228 1.774236 38 H 8.735697 4.031688 2.595635 3.460936 3.485601 39 H 10.538141 4.316437 4.524814 4.583167 3.536985 40 H 13.947940 4.492468 6.144169 4.647935 6.436401 41 H 13.011162 5.802994 6.595907 6.117645 5.550401 42 H 11.856098 4.892681 3.584185 2.543371 6.828178 43 H 6.630470 5.142545 4.653824 5.377277 5.923120 44 H 11.075036 6.955243 4.764893 5.186570 7.110788 45 H 4.579412 6.841223 5.856261 7.034237 6.728354 46 H 4.595253 5.568597 4.593347 6.087372 3.763418 47 H 2.674679 8.952490 7.678743 9.101122 8.210804 48 H 2.674657 8.044195 6.785355 8.413068 6.041900 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982998 4.816798 0.000000 39 H 3.162441 4.703823 2.407402 0.000000 40 H 4.931192 6.133242 6.047598 4.950175 0.000000 41 H 4.514497 6.282103 4.762326 2.498997 4.299214 42 H 6.394141 7.165916 4.506786 5.344406 4.653158 43 H 6.815879 5.598966 6.650963 8.332522 9.348862 44 H 7.244247 8.325868 3.662454 4.640430 7.107588 45 H 8.027129 6.782346 7.417412 9.289688 11.168843 46 H 5.484274 4.850970 4.469639 6.040040 9.508693 47 H 9.750155 8.557815 8.798256 10.735747 13.276486 48 H 7.809699 7.143658 6.524954 8.104744 11.936000 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473566 7.597250 0.000000 44 H 5.767284 4.166342 9.282192 0.000000 45 H 11.639312 9.143345 2.246276 10.010398 0.000000 46 H 8.494875 8.088805 4.796008 7.561372 4.296996 47 H 13.190801 11.066196 4.697557 11.211919 2.451821 48 H 10.536372 10.233459 6.345079 9.105793 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760343 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862251912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3351 2806. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000449 -0.000002902 -0.000001972 2 9 0.000000322 -0.000002233 -0.000000676 3 9 -0.000000100 0.000001167 -0.000000185 4 8 -0.000000154 0.000001309 0.000000563 5 7 -0.000000128 -0.000001068 0.000002835 6 7 -0.000000103 -0.000000214 -0.000001259 7 7 -0.000000138 0.000000180 0.000003429 8 7 -0.000000134 -0.000001199 0.000004929 9 7 -0.000000351 0.000002451 -0.000000000 10 6 0.000000005 0.000000071 0.000000143 11 6 0.000000215 -0.000000430 -0.000001495 12 6 0.000000099 -0.000001281 0.000001180 13 6 -0.000000062 0.000000317 -0.000000031 14 6 0.000000039 0.000001017 -0.000002655 15 6 0.000000283 -0.000000935 -0.000001595 16 6 0.000000074 -0.000000809 -0.000000415 17 6 -0.000000276 0.000001765 0.000000270 18 6 0.000000157 -0.000001037 -0.000001397 19 6 0.000000109 -0.000000558 -0.000000440 20 6 -0.000000210 0.000002077 0.000000276 21 6 0.000000033 -0.000001741 0.000003436 22 6 0.000000421 -0.000002570 -0.000001615 23 6 -0.000000136 0.000000893 -0.000000147 24 6 0.000000146 -0.000000301 -0.000001067 25 6 -0.000000388 0.000000247 0.000004777 26 6 0.000000253 -0.000001121 -0.000001127 27 6 -0.000000118 0.000001246 -0.000000787 28 6 0.000000082 -0.000000420 -0.000000860 29 6 -0.000000238 0.000001942 -0.000000428 30 6 -0.000000142 0.000001118 -0.000000535 31 6 -0.000000084 0.000001909 -0.000000290 32 1 0.000000277 -0.000001273 -0.000001994 33 1 0.000000075 -0.000001407 0.000001325 34 1 0.000000238 -0.000002354 0.000000779 35 1 -0.000000106 0.000001911 -0.000002246 36 1 -0.000000011 0.000001438 -0.000002688 37 1 0.000000128 0.000000686 -0.000003804 38 1 -0.000000272 0.000001432 0.000001676 39 1 -0.000000352 0.000002663 0.000000630 40 1 0.000000219 -0.000001475 -0.000000760 41 1 -0.000000415 0.000003194 0.000000500 42 1 0.000000187 -0.000002879 0.000003105 43 1 0.000000573 -0.000003465 -0.000001804 44 1 -0.000000441 0.000001028 0.000005608 45 1 0.000000332 -0.000002339 -0.000001460 46 1 -0.000000173 0.000001858 -0.000000606 47 1 0.000000182 -0.000001059 -0.000000984 48 1 -0.000000366 0.000003153 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005608 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000029 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 77 DE= -4.23D-11 DEPred=-1.42D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00205 0.00291 0.00339 0.00465 Eigenvalues --- 0.00566 0.00996 0.01248 0.01483 0.01596 Eigenvalues --- 0.01657 0.01810 0.01942 0.01996 0.02072 Eigenvalues --- 0.02127 0.02148 0.02154 0.02172 0.02198 Eigenvalues --- 0.02204 0.02209 0.02223 0.02238 0.02247 Eigenvalues --- 0.02268 0.02277 0.02287 0.02299 0.02477 Eigenvalues --- 0.02520 0.02887 0.03043 0.03820 0.04774 Eigenvalues --- 0.04916 0.04972 0.05430 0.05521 0.05625 Eigenvalues --- 0.05713 0.05918 0.06257 0.06566 0.07056 Eigenvalues --- 0.07206 0.08137 0.08946 0.09279 0.12150 Eigenvalues --- 0.13019 0.14482 0.14916 0.15360 0.15943 Eigenvalues --- 0.15998 0.16004 0.16007 0.16013 0.16039 Eigenvalues --- 0.16062 0.16135 0.16162 0.16599 0.16833 Eigenvalues --- 0.17728 0.18471 0.20242 0.21622 0.22009 Eigenvalues --- 0.22464 0.22784 0.23292 0.23680 0.24044 Eigenvalues --- 0.24175 0.24315 0.24633 0.24908 0.24984 Eigenvalues --- 0.25063 0.25647 0.25925 0.26707 0.27104 Eigenvalues --- 0.28065 0.28906 0.29571 0.30022 0.31134 Eigenvalues --- 0.32282 0.33068 0.33986 0.34437 0.34500 Eigenvalues --- 0.34532 0.34564 0.34835 0.35254 0.35339 Eigenvalues --- 0.35405 0.35443 0.35462 0.35526 0.35562 Eigenvalues --- 0.35629 0.35767 0.35888 0.36013 0.36531 Eigenvalues --- 0.36651 0.41235 0.42246 0.42557 0.42823 Eigenvalues --- 0.42932 0.43724 0.45119 0.45462 0.46120 Eigenvalues --- 0.46533 0.47045 0.47577 0.47642 0.47751 Eigenvalues --- 0.48482 0.48917 0.50300 0.50539 0.52549 Eigenvalues --- 0.53220 0.54611 0.56001 0.57296 0.61586 Eigenvalues --- 0.63697 0.65630 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.05610220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51118 0.48882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92040 0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.090860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701212 2.561140 2 9 0 -3.564277 -1.136578 1.728021 3 9 0 -6.998692 -1.092977 -1.444101 4 8 0 -0.864836 0.296962 -1.249635 5 7 0 -2.136051 2.031914 0.742872 6 7 0 1.551064 -1.019852 0.226877 7 7 0 -1.834030 2.740213 -0.365460 8 7 0 -3.515877 3.729751 0.760058 9 7 0 8.659877 0.910484 -1.678169 10 6 0 -1.554996 -0.206802 -0.135048 11 6 0 -0.884036 -1.559991 0.254995 12 6 0 -1.434380 0.798747 1.032780 13 6 0 -3.029968 -0.450537 -0.476200 14 6 0 -0.801510 -2.504249 -0.945474 15 6 0 0.479776 -1.381605 0.865114 16 6 0 -3.962329 -0.899208 0.459704 17 6 0 -3.507836 -0.231876 -1.769788 18 6 0 2.651018 -0.965462 1.052709 19 6 0 -5.296966 -1.122641 0.166469 20 6 0 -4.838911 -0.442203 -2.115270 21 6 0 -3.140308 2.632348 1.397665 22 6 0 2.402194 -1.304133 2.359766 23 6 0 -5.712391 -0.884577 -1.134760 24 6 0 3.947898 -0.566654 0.487966 25 6 0 -2.691366 3.746110 -0.312023 26 6 0 5.110697 -0.517338 1.271345 27 6 0 4.034044 -0.224430 -0.869266 28 6 0 6.322849 -0.138495 0.720285 29 6 0 5.241336 0.155927 -1.432152 30 6 0 6.395168 0.201089 -0.638454 31 6 0 7.643602 0.592174 -1.211638 32 1 0 -1.525258 -2.012115 1.017879 33 1 0 -0.377252 1.029862 1.187217 34 1 0 -1.850616 0.392101 1.954393 35 1 0 -0.146624 -2.086533 -1.711585 36 1 0 -1.792506 -2.664842 -1.377645 37 1 0 -0.401221 -3.472193 -0.633142 38 1 0 -1.066732 1.250805 -1.305397 39 1 0 -2.801720 0.106049 -2.519867 40 1 0 -5.983991 -1.469848 0.928892 41 1 0 -5.197441 -0.269336 -3.123682 42 1 0 -3.552975 2.246149 2.319381 43 1 0 3.084807 -1.343917 3.196542 44 1 0 -2.712783 4.514251 -1.072991 45 1 0 5.075755 -0.777907 2.323904 46 1 0 3.135996 -0.261218 -1.475378 47 1 0 7.215817 -0.104221 1.335113 48 1 0 5.296921 0.418831 -2.483185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596142 4.267136 6.292371 0.000000 5 N 5.057214 3.612435 6.180054 2.931916 0.000000 6 N 2.560017 5.332332 8.711822 3.122605 4.813974 7 N 5.913700 4.733490 6.521545 2.773189 1.349557 8 N 7.137406 4.961900 6.344054 4.780264 2.187891 9 N 9.346041 12.853892 15.787953 9.554068 11.120752 10 C 3.849510 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655142 2.960625 6.377705 2.405325 1.448133 13 C 5.008267 2.369542 4.135255 2.417592 2.906508 14 C 3.917962 4.080561 6.375374 2.818388 5.020786 15 C 1.747005 4.142344 7.832195 3.016245 4.302279 16 C 5.222210 1.350340 3.589083 3.734585 3.465105 17 C 6.249051 3.613355 3.610214 2.745118 3.649657 18 C 2.535363 6.254216 9.968311 4.388136 5.656527 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395754 4.108252 2.353429 4.133880 4.647116 21 C 5.939110 3.807058 6.069662 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124916 5.859968 23 C 7.489830 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635137 11.128240 5.189171 6.620572 25 C 7.055204 5.363245 6.576581 4.013969 2.087977 26 C 4.698413 8.709029 12.423459 6.536469 7.700217 27 C 4.972847 8.081609 11.081791 4.941211 6.764626 28 C 6.072904 9.988341 13.529932 7.465456 8.732937 29 C 6.289798 9.444368 12.303585 6.110528 7.916812 30 C 6.761410 10.323764 13.480326 7.286316 8.834121 31 C 8.185730 11.715235 14.740779 8.513643 10.076437 32 H 2.767327 2.329906 6.071626 3.302971 4.099130 33 H 3.258621 3.891409 7.434632 2.590971 2.072420 34 H 3.393629 2.307540 6.344912 3.353597 2.058699 35 H 4.382895 4.941018 6.928892 2.531853 5.190741 36 H 4.786468 3.888434 5.438709 3.106323 5.164701 37 H 3.829704 4.586405 7.060096 3.847276 5.932811 38 H 5.193016 4.597712 6.379710 0.976569 2.439054 39 H 6.457724 4.491120 4.495499 2.324102 3.846756 40 H 6.933487 2.569960 2.608207 5.837237 5.206110 41 H 8.351487 5.192143 2.596899 4.754388 5.442251 42 H 5.844771 3.434047 6.098075 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169332 6.683868 44 H 7.989637 6.364164 7.067372 4.607780 3.129213 45 H 4.428911 8.667980 12.652644 7.015422 7.899678 46 H 4.904785 7.478080 10.168811 4.045885 6.162271 47 H 6.771398 10.836539 14.517367 8.493459 9.610998 48 H 7.113953 9.933498 12.431708 6.285201 8.261874 6 7 8 9 10 6 N 0.000000 7 N 5.093899 0.000000 8 N 6.965408 2.252685 0.000000 9 N 7.608589 10.732810 12.733508 0.000000 10 C 3.231045 2.969149 4.488064 10.391015 0.000000 11 C 2.494444 4.447382 5.929844 10.046226 1.559949 12 C 3.587431 2.425714 3.605245 10.452548 1.545800 13 C 4.669506 3.409313 4.386257 11.830029 1.533405 14 C 3.018682 5.376513 7.009949 10.085390 2.550058 15 C 1.298410 4.884403 6.488624 8.867695 2.553583 16 C 5.519625 4.296038 4.660128 12.929253 2.574570 17 C 5.495456 3.688777 4.700498 12.221564 2.546877 18 C 1.376538 5.988229 7.756370 6.861725 4.435864 19 C 6.849068 5.215028 5.202916 14.224267 3.864196 20 C 6.830162 4.713695 5.236710 13.573434 3.841978 21 C 6.059561 2.196954 1.323589 12.315436 3.594885 22 C 2.313969 6.459813 7.932378 7.769688 4.804954 23 C 7.391220 5.364011 5.450416 14.494124 4.329288 24 C 2.453237 6.715236 8.616326 5.392294 5.549728 25 C 6.403360 1.322766 1.352570 11.779553 4.116816 26 C 3.743585 7.843469 9.628965 4.830631 6.819520 27 C 2.828324 6.593726 8.677071 4.831220 5.637088 28 C 4.877518 8.717825 10.571918 3.509223 7.924438 29 C 4.213424 7.607705 9.709109 3.509459 6.928505 30 C 5.069995 8.616344 10.613017 2.590976 7.976523 31 C 6.464285 9.754773 11.758655 1.162664 9.295785 32 H 3.327766 4.959193 6.082604 10.933767 2.142261 33 H 2.973547 2.730990 4.162071 9.481265 2.159816 34 H 4.068089 3.300852 3.916559 11.132596 2.193591 35 H 2.788833 5.287426 7.161708 9.302564 2.828847 36 H 4.057085 5.499169 6.959210 11.051044 2.764492 37 H 3.250388 6.381112 7.969322 10.119458 3.498868 38 H 3.789011 1.921084 4.050876 9.739698 1.932029 39 H 5.268679 3.537896 4.939549 11.520581 2.709161 40 H 7.581053 6.051623 5.758117 15.063387 4.726864 41 H 7.571778 5.289396 5.822696 13.982373 4.712032 42 H 6.410659 3.226026 2.152659 12.919682 4.004136 43 H 3.358020 7.318670 8.674537 7.741224 5.824114 44 H 7.106078 2.102384 2.149528 11.945324 4.950611 45 H 4.108468 8.207007 9.827550 5.631446 7.095031 46 H 2.446469 5.911148 8.072945 5.650422 4.879022 47 H 5.844314 9.637556 11.410491 3.492107 8.893766 48 H 4.842075 7.792563 9.957221 3.492742 7.270072 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450091 5.905617 4.275576 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744328 4.800105 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609394 6.111048 5.431431 22 C 3.910861 4.571903 6.187060 4.756953 2.436324 23 C 5.069577 5.082636 2.795977 5.174545 6.526061 24 C 4.938480 5.579432 7.045119 5.325964 3.582493 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169030 6.680347 8.326392 6.619388 4.728362 27 C 5.218736 5.879484 7.078552 5.346585 4.120674 28 C 7.360458 7.819890 9.434200 7.689476 5.975600 29 C 6.581111 7.145229 8.348420 6.620376 5.505805 30 C 7.542312 8.028203 9.449028 7.694498 6.305355 31 C 8.916470 9.353601 10.749568 8.998811 7.715511 32 H 1.094338 2.812370 2.633430 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149495 2.579422 34 H 2.762770 1.089947 2.829964 4.230685 3.124626 35 H 2.165285 4.185057 3.537843 1.091004 2.743845 36 H 2.170604 4.234956 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781576 3.745983 39 H 3.762055 3.869205 2.130366 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607258 6.464684 41 H 5.629094 5.707679 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615921 43 H 4.944806 5.449397 7.188716 5.797079 3.496164 44 H 6.481071 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821635 8.581987 6.943438 4.859582 46 H 4.565267 5.320031 6.249265 4.562449 3.713311 47 H 8.300214 8.702452 10.410423 8.674027 6.872180 48 H 7.043976 7.603734 8.609348 6.935403 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286212 6.826616 4.501884 4.967779 22 C 6.654423 7.289129 1.372956 8.007531 8.555844 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917265 7.797275 1.469653 9.267146 9.165170 25 C 4.877488 4.314635 7.252756 5.542819 5.040398 26 C 9.117258 9.143801 2.509709 10.483635 10.510448 27 C 8.134094 7.595456 2.481104 9.431187 8.962661 28 C 10.316564 10.141575 3.778455 11.674561 11.520309 29 C 9.455151 8.764268 3.760558 10.735276 10.121057 30 C 10.473508 9.976817 4.270777 11.794328 11.348981 31 C 11.820121 11.195765 5.699070 13.126237 12.557852 32 H 2.736684 3.856288 4.305575 3.967600 4.823023 33 H 4.135622 4.487362 3.629026 5.466149 5.742805 34 H 2.891524 4.123742 4.787559 4.167547 5.117434 35 H 4.547949 3.839386 4.089612 5.566166 4.988421 36 H 3.346856 3.002575 5.342229 4.128428 3.842500 37 H 4.527258 4.630624 4.294410 5.488907 5.574105 38 H 4.015299 2.893612 4.928912 5.068976 4.213254 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650614 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781626 7.099889 4.361798 5.342939 43 H 7.572990 8.328506 2.219779 8.915404 9.581950 44 H 5.763338 4.862444 7.957149 6.323672 5.493014 45 H 9.229134 9.525466 2.744169 10.600317 10.868283 46 H 7.384971 6.650417 2.668781 8.634383 8.002585 47 H 11.240521 11.164831 4.653910 12.608436 12.543360 48 H 9.804670 8.857545 4.628134 11.028475 10.178990 21 22 23 24 25 21 C 0.000000 22 C 6.865919 0.000000 23 C 5.039598 8.845011 0.000000 24 C 7.829676 2.537068 9.800791 0.000000 25 C 2.089270 7.654265 5.589880 7.957370 0.000000 26 C 8.832642 3.023194 11.093397 1.402932 9.030849 27 C 8.048074 3.775625 9.772374 1.402361 7.829869 28 C 9.883712 4.406603 12.200198 2.424394 9.869747 29 C 9.186538 4.956929 11.007054 2.425275 8.779059 30 C 10.048986 5.215253 12.166264 2.801318 9.759039 31 C 11.281112 6.619915 13.437606 4.229629 10.842887 32 H 4.931902 4.210318 4.841207 5.685561 6.023754 33 H 3.201051 3.814148 6.125387 4.663125 3.870510 34 H 2.644231 4.596513 5.107454 6.057424 4.134354 35 H 6.395109 4.866675 5.723215 4.890109 6.515690 36 H 6.130182 5.780594 4.312057 6.390237 6.560778 37 H 6.992296 4.638654 5.929242 5.349194 7.579696 38 H 3.676265 5.656375 5.115772 5.627239 3.138913 39 H 4.673744 7.271873 3.372220 7.420035 4.258731 40 H 5.013411 8.508993 2.162167 9.982615 6.291857 41 H 5.752751 9.428332 2.144646 9.837155 5.505419 42 H 1.081205 6.933265 5.137666 8.217605 3.149054 43 H 7.602546 1.080620 9.816408 2.947109 8.460649 44 H 3.135041 8.473512 6.176473 8.521552 1.081467 45 H 8.943794 2.725093 11.329512 2.165031 9.367124 46 H 7.484591 4.041593 8.876855 2.146438 7.167303 47 H 10.711772 5.065637 13.185136 3.407463 10.755947 48 H 9.547120 5.899341 11.167904 3.408633 8.921741 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137017 8.074144 7.515974 8.388973 33 H 5.702498 5.026122 6.817216 6.260462 7.062975 34 H 7.053617 6.556096 8.283121 7.862586 8.645941 35 H 6.244972 4.653485 7.180733 5.842673 7.012837 36 H 7.699554 6.337408 8.754583 7.578564 8.706203 37 H 6.537544 5.502299 7.626167 6.755747 7.725538 38 H 6.922902 5.327706 7.787134 6.403636 7.564832 39 H 8.795922 7.039984 9.685874 8.116425 9.387838 40 H 11.140766 10.254047 12.380401 11.585579 12.589368 41 H 11.208723 9.502880 12.145381 10.583486 11.865338 42 H 9.153931 8.592676 10.284723 9.786876 10.578119 43 H 2.914421 4.322626 4.250859 5.322120 5.296483 44 H 9.592687 8.247198 10.320200 9.077003 10.086970 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383327 3.255798 0.000000 34 H 10.010193 2.600610 1.779354 0.000000 35 H 8.253063 3.058782 4.262413 4.742006 0.000000 36 H 9.983779 2.497200 4.715114 4.522251 1.776199 37 H 9.031772 2.474098 4.856211 4.871228 1.774236 38 H 8.735703 4.031688 2.595636 3.460936 3.485601 39 H 10.538147 4.316436 4.524814 4.583168 3.536986 40 H 13.947943 4.492468 6.144169 4.647935 6.436402 41 H 13.011168 5.802994 6.595907 6.117645 5.550403 42 H 11.856098 4.892684 3.584183 2.543370 6.828181 43 H 6.630469 5.142544 4.653823 5.377276 5.923120 44 H 11.075045 6.955243 4.764894 5.186570 7.110790 45 H 4.579412 6.841224 5.856225 7.034207 6.728367 46 H 4.595253 5.568597 4.593388 6.087402 3.763398 47 H 2.674679 8.952491 7.678718 9.101102 8.210815 48 H 2.674657 8.044196 6.785385 8.413091 6.041887 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982996 4.816798 0.000000 39 H 3.162439 4.703822 2.407402 0.000000 40 H 4.931194 6.133243 6.047597 4.950175 0.000000 41 H 4.514496 6.282102 4.762325 2.498997 4.299214 42 H 6.394144 7.165918 4.506787 5.344411 4.653163 43 H 6.815879 5.598967 6.650964 8.332523 9.348861 44 H 7.244246 8.325868 3.662455 4.640431 7.107586 45 H 8.027141 6.782371 7.417388 9.289677 11.168833 46 H 5.484259 4.850941 4.469679 6.040059 9.508705 47 H 9.750165 8.557835 8.798240 10.735741 13.276479 48 H 7.809688 7.143637 6.524987 8.104762 11.936011 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473566 7.597245 0.000000 44 H 5.767284 4.166342 9.282192 0.000000 45 H 11.639304 9.143299 2.246272 10.010352 0.000000 46 H 8.494889 8.088846 4.796009 7.561431 4.296996 47 H 13.190796 11.066160 4.697554 11.211884 2.451821 48 H 10.536387 10.233494 6.345079 9.105848 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760344 0.0623239 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3860456501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1637 1475. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000472 -0.000002880 -0.000001941 2 9 0.000000310 -0.000002227 -0.000000704 3 9 -0.000000113 0.000001164 -0.000000191 4 8 -0.000000195 0.000001354 0.000000555 5 7 -0.000000019 -0.000001009 0.000002656 6 7 0.000000110 -0.000000177 -0.000001303 7 7 -0.000000245 0.000000268 0.000003509 8 7 -0.000000190 -0.000001084 0.000004833 9 7 -0.000000228 0.000002497 -0.000000052 10 6 -0.000000022 0.000000079 0.000000090 11 6 0.000000149 -0.000000399 -0.000001539 12 6 0.000000063 -0.000001267 0.000001206 13 6 -0.000000045 0.000000305 0.000000005 14 6 0.000000029 0.000001007 -0.000002641 15 6 0.000000174 -0.000000998 -0.000001511 16 6 0.000000116 -0.000000804 -0.000000395 17 6 -0.000000243 0.000001760 0.000000298 18 6 0.000000203 -0.000001031 -0.000001303 19 6 0.000000103 -0.000000562 -0.000000444 20 6 -0.000000236 0.000002077 0.000000261 21 6 0.000000027 -0.000001834 0.000003550 22 6 0.000000394 -0.000002577 -0.000001705 23 6 -0.000000124 0.000000892 -0.000000136 24 6 0.000000087 -0.000000320 -0.000001075 25 6 -0.000000246 0.000000106 0.000004740 26 6 0.000000284 -0.000001126 -0.000001157 27 6 -0.000000095 0.000001262 -0.000000725 28 6 0.000000117 -0.000000406 -0.000001023 29 6 -0.000000081 0.000001989 -0.000000359 30 6 -0.000000021 0.000001159 -0.000000573 31 6 -0.000000495 0.000001771 -0.000000121 32 1 0.000000270 -0.000001278 -0.000001983 33 1 0.000000086 -0.000001407 0.000001329 34 1 0.000000236 -0.000002372 0.000000808 35 1 -0.000000096 0.000001922 -0.000002254 36 1 -0.000000012 0.000001434 -0.000002689 37 1 0.000000140 0.000000672 -0.000003797 38 1 -0.000000257 0.000001401 0.000001672 39 1 -0.000000347 0.000002667 0.000000615 40 1 0.000000215 -0.000001475 -0.000000759 41 1 -0.000000412 0.000003193 0.000000500 42 1 0.000000148 -0.000002907 0.000003173 43 1 0.000000512 -0.000003453 -0.000001859 44 1 -0.000000452 0.000001021 0.000005625 45 1 0.000000360 -0.000002372 -0.000001469 46 1 -0.000000198 0.000001885 -0.000000613 47 1 0.000000157 -0.000001097 -0.000000995 48 1 -0.000000388 0.000003178 -0.000000110 ------------------------------------------------------------------- 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 0.000000256 RMS 0.000000037 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 78 DE= -3.18D-12 DEPred=-8.09D-12 R= 3.93D-01 Trust test= 3.93D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00074 0.00186 0.00288 0.00334 0.00464 Eigenvalues --- 0.00564 0.00996 0.01243 0.01482 0.01606 Eigenvalues --- 0.01652 0.01810 0.01937 0.01998 0.02072 Eigenvalues --- 0.02126 0.02146 0.02152 0.02171 0.02197 Eigenvalues --- 0.02204 0.02210 0.02222 0.02238 0.02247 Eigenvalues --- 0.02268 0.02277 0.02288 0.02307 0.02476 Eigenvalues --- 0.02520 0.02881 0.03014 0.03819 0.04789 Eigenvalues --- 0.04902 0.04977 0.05442 0.05517 0.05621 Eigenvalues --- 0.05710 0.05912 0.06259 0.06564 0.07081 Eigenvalues --- 0.07218 0.08147 0.08917 0.09275 0.12135 Eigenvalues --- 0.13002 0.14362 0.14813 0.15275 0.15944 Eigenvalues --- 0.15997 0.16004 0.16007 0.16012 0.16036 Eigenvalues --- 0.16054 0.16122 0.16161 0.16606 0.16843 Eigenvalues --- 0.17695 0.18439 0.20174 0.21596 0.21825 Eigenvalues --- 0.22460 0.22779 0.23286 0.23601 0.24026 Eigenvalues --- 0.24169 0.24306 0.24640 0.24903 0.24983 Eigenvalues --- 0.25053 0.25514 0.25917 0.26715 0.26987 Eigenvalues --- 0.27912 0.28820 0.29543 0.30009 0.30965 Eigenvalues --- 0.32128 0.33037 0.34001 0.34433 0.34470 Eigenvalues --- 0.34532 0.34552 0.34836 0.35227 0.35331 Eigenvalues --- 0.35405 0.35441 0.35463 0.35513 0.35564 Eigenvalues --- 0.35630 0.35687 0.35877 0.35979 0.36514 Eigenvalues --- 0.36584 0.41139 0.42213 0.42534 0.42834 Eigenvalues --- 0.42927 0.43626 0.45119 0.45459 0.46022 Eigenvalues --- 0.46487 0.47028 0.47552 0.47627 0.47735 Eigenvalues --- 0.48492 0.48901 0.50105 0.50327 0.52566 Eigenvalues --- 0.53216 0.54503 0.56005 0.57296 0.61606 Eigenvalues --- 0.63659 0.65607 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.84230041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28805 0.71195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.246075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701220 2.561142 2 9 0 -3.564277 -1.136570 1.728024 3 9 0 -6.998694 -1.092975 -1.444096 4 8 0 -0.864835 0.296953 -1.249639 5 7 0 -2.136045 2.031915 0.742864 6 7 0 1.551062 -1.019854 0.226880 7 7 0 -1.834023 2.740209 -0.365471 8 7 0 -3.515868 3.729755 0.760045 9 7 0 8.659869 0.910504 -1.678166 10 6 0 -1.554995 -0.206805 -0.135049 11 6 0 -0.884038 -1.559994 0.254998 12 6 0 -1.434376 0.798747 1.032776 13 6 0 -3.029967 -0.450539 -0.476200 14 6 0 -0.801513 -2.504256 -0.945468 15 6 0 0.479775 -1.381608 0.865117 16 6 0 -3.962329 -0.899205 0.459707 17 6 0 -3.507836 -0.231882 -1.769788 18 6 0 2.651017 -0.965466 1.052712 19 6 0 -5.296967 -1.122636 0.166474 20 6 0 -4.838912 -0.442208 -2.115269 21 6 0 -3.140301 2.632353 1.397655 22 6 0 2.402194 -1.304140 2.359767 23 6 0 -5.712392 -0.884577 -1.134757 24 6 0 3.947896 -0.566655 0.487968 25 6 0 -2.691357 3.746108 -0.312038 26 6 0 5.110701 -0.517362 1.271341 27 6 0 4.034035 -0.224402 -0.869257 28 6 0 6.322851 -0.138515 0.720281 29 6 0 5.241325 0.155960 -1.432143 30 6 0 6.395163 0.201099 -0.638451 31 6 0 7.643595 0.592190 -1.211635 32 1 0 -1.525260 -2.012115 1.017884 33 1 0 -0.377247 1.029861 1.187211 34 1 0 -1.850612 0.392106 1.954390 35 1 0 -0.146626 -2.086544 -1.711580 36 1 0 -1.792509 -2.664849 -1.377638 37 1 0 -0.401225 -3.472200 -0.633133 38 1 0 -1.066729 1.250796 -1.305404 39 1 0 -2.801719 0.106039 -2.519868 40 1 0 -5.983992 -1.469838 0.928898 41 1 0 -5.197441 -0.269344 -3.123681 42 1 0 -3.552967 2.246158 2.319373 43 1 0 3.084808 -1.343924 3.196544 44 1 0 -2.712773 4.514247 -1.073008 45 1 0 5.075764 -0.777957 2.323893 46 1 0 3.135983 -0.261172 -1.475364 47 1 0 7.215824 -0.104260 1.335104 48 1 0 5.296905 0.418887 -2.483170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596146 4.267136 6.292371 0.000000 5 N 5.057221 3.612435 6.180054 2.931916 0.000000 6 N 2.560017 5.332331 8.711821 3.122603 4.813969 7 N 5.913707 4.733489 6.521545 2.773189 1.349557 8 N 7.137413 4.961899 6.344055 4.780264 2.187891 9 N 9.346041 12.853886 15.787948 9.554060 11.120733 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655148 2.960625 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080562 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613355 3.610214 2.745118 3.649658 18 C 2.535363 6.254215 9.968311 4.388136 5.656524 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133880 4.647116 21 C 5.939117 3.807057 6.069663 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124919 5.859971 23 C 7.489831 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635135 11.128239 5.189169 6.620564 25 C 7.055211 5.363244 6.576582 4.013969 2.087977 26 C 4.698414 8.709031 12.423460 6.536473 7.700223 27 C 4.972847 8.081601 11.081785 4.941198 6.764598 28 C 6.072904 9.988341 13.529932 7.465457 8.732938 29 C 6.289797 9.444359 12.303579 6.110514 7.916783 30 C 6.761410 10.323760 13.480322 7.286310 8.834106 31 C 8.185730 11.715229 14.740775 8.513636 10.076420 32 H 2.767327 2.329907 6.071625 3.302971 4.099131 33 H 3.258628 3.891409 7.434632 2.590971 2.072420 34 H 3.393635 2.307539 6.344912 3.353597 2.058699 35 H 4.382892 4.941019 6.928893 2.531852 5.190741 36 H 4.786466 3.888436 5.438710 3.106322 5.164701 37 H 3.829699 4.586407 7.060097 3.847276 5.932811 38 H 5.193021 4.597712 6.379710 0.976569 2.439054 39 H 6.457726 4.491120 4.495499 2.324102 3.846757 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844778 3.434046 6.098076 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169335 6.683871 44 H 7.989644 6.364163 7.067373 4.607780 3.129213 45 H 4.428912 8.667986 12.652648 7.015432 7.899698 46 H 4.904784 7.478068 10.168802 4.045862 6.162229 47 H 6.771399 10.836541 14.517369 8.493463 9.611006 48 H 7.113952 9.933487 12.431699 6.285182 8.261834 6 7 8 9 10 6 N 0.000000 7 N 5.093894 0.000000 8 N 6.965402 2.252685 0.000000 9 N 7.608589 10.732789 12.733484 0.000000 10 C 3.231042 2.969149 4.488064 10.391008 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587426 2.425713 3.605245 10.452535 1.545800 13 C 4.669504 3.409313 4.386258 11.830023 1.533406 14 C 3.018684 5.376513 7.009949 10.085395 2.550058 15 C 1.298410 4.884403 6.488624 8.867695 2.553583 16 C 5.519624 4.296038 4.660128 12.929247 2.574570 17 C 5.495455 3.688778 4.700498 12.221558 2.546878 18 C 1.376538 5.988226 7.756366 6.861724 4.435863 19 C 6.849067 5.215028 5.202916 14.224262 3.864196 20 C 6.830161 4.713696 5.236711 13.573429 3.841978 21 C 6.059556 2.196954 1.323589 12.315415 3.594884 22 C 2.313969 6.459816 7.932381 7.769688 4.804956 23 C 7.391219 5.364011 5.450417 14.494119 4.329288 24 C 2.453236 6.715228 8.616317 5.392293 5.549725 25 C 6.403355 1.322766 1.352570 11.779529 4.116815 26 C 3.743585 7.843476 9.628973 4.830630 6.819522 27 C 2.828324 6.593696 8.677040 4.831220 5.637077 28 C 4.877517 8.717827 10.571920 3.509223 7.924438 29 C 4.213424 7.607673 9.709075 3.509459 6.928494 30 C 5.069994 8.616327 10.612998 2.590976 7.976517 31 C 6.464284 9.754754 11.758633 1.162664 9.295779 32 H 3.327766 4.959193 6.082604 10.933767 2.142261 33 H 2.973541 2.730990 4.162071 9.481250 2.159816 34 H 4.068085 3.300852 3.916560 11.132584 2.193591 35 H 2.788834 5.287425 7.161707 9.302568 2.828846 36 H 4.057086 5.499169 6.959210 11.051048 2.764492 37 H 3.250392 6.381111 7.969322 10.119468 3.498868 38 H 3.789007 1.921084 4.050876 9.739685 1.932029 39 H 5.268678 3.537897 4.939550 11.520574 2.709161 40 H 7.581052 6.051622 5.758117 15.063382 4.726864 41 H 7.571778 5.289397 5.822698 13.982368 4.712032 42 H 6.410654 3.226026 2.152659 12.919662 4.004136 43 H 3.358020 7.318674 8.674541 7.741224 5.824115 44 H 7.106073 2.102384 2.149528 11.945298 4.950611 45 H 4.108468 8.207029 9.827575 5.631446 7.095039 46 H 2.446469 5.911100 8.072897 5.650422 4.879004 47 H 5.844313 9.637566 11.410503 3.492106 8.893769 48 H 4.842075 7.792517 9.957171 3.492742 7.270055 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813328 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450088 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571905 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579426 7.045117 5.325966 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680351 8.326394 6.619385 4.728362 27 C 5.218735 5.879463 7.078543 5.346594 4.120673 28 C 7.360458 7.819891 9.434201 7.689474 5.975600 29 C 6.581111 7.145208 8.348410 6.620385 5.505805 30 C 7.542312 8.028192 9.449024 7.694501 6.305355 31 C 8.916470 9.353588 10.749562 8.998815 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762769 1.089947 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537843 1.091004 2.743845 36 H 2.170604 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781576 3.745984 39 H 3.762054 3.869205 2.130366 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607260 6.464684 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615920 43 H 4.944806 5.449400 7.188717 5.797078 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356976 6.821650 8.581993 6.943430 4.859582 46 H 4.565267 5.319998 6.249251 4.562465 3.713310 47 H 8.300214 8.702459 10.410426 8.674023 6.872180 48 H 7.043976 7.603704 8.609335 6.935416 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286213 6.826613 4.501884 4.967780 22 C 6.654424 7.289130 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917263 7.797273 1.469653 9.267144 9.165169 25 C 4.877488 4.314636 7.252754 5.542819 5.040399 26 C 9.117260 9.143803 2.509709 10.483637 10.510450 27 C 8.134086 7.595448 2.481104 9.431181 8.962655 28 C 10.316564 10.141576 3.778455 11.674561 11.520309 29 C 9.455143 8.764259 3.760558 10.735269 10.121050 30 C 10.473503 9.976812 4.270777 11.794324 11.348977 31 C 11.820115 11.195760 5.699069 13.126232 12.557847 32 H 2.736683 3.856287 4.305575 3.967599 4.823022 33 H 4.135622 4.487362 3.629022 5.466149 5.742805 34 H 2.891524 4.123743 4.787556 4.167547 5.117435 35 H 4.547951 3.839387 4.089612 5.566167 4.988422 36 H 3.346858 3.002575 5.342230 4.128429 3.842500 37 H 4.527258 4.630624 4.294412 5.488908 5.574105 38 H 4.015299 2.893612 4.928911 5.068976 4.213254 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781627 7.099886 4.361798 5.342940 43 H 7.572991 8.328507 2.219779 8.915405 9.581950 44 H 5.763338 4.862444 7.957146 6.323672 5.493015 45 H 9.229140 9.525472 2.744169 10.600322 10.868288 46 H 7.384959 6.650404 2.668781 8.634373 8.002575 47 H 11.240523 11.164834 4.653910 12.608438 12.543362 48 H 9.804658 8.857532 4.628133 11.028465 10.178979 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829668 2.537068 9.800789 0.000000 25 C 2.089270 7.654268 5.589880 7.957362 0.000000 26 C 8.832649 3.023194 11.093398 1.402932 9.030857 27 C 8.048045 3.775624 9.772367 1.402361 7.829837 28 C 9.883713 4.406603 12.200198 2.424394 9.869748 29 C 9.186508 4.956929 11.007047 2.425275 8.779023 30 C 10.048970 5.215253 12.166261 2.801318 9.759021 31 C 11.281093 6.619915 13.437602 4.229629 10.842865 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814151 6.125387 4.663117 3.870510 34 H 2.644231 4.596514 5.107454 6.057418 4.134354 35 H 6.395109 4.866673 5.723216 4.890111 6.515690 36 H 6.130183 5.780593 4.312058 6.390238 6.560777 37 H 6.992296 4.638652 5.929242 5.349198 7.579696 38 H 3.676265 5.656378 5.115772 5.627235 3.138913 39 H 4.673744 7.271875 3.372220 7.420033 4.258732 40 H 5.013411 8.508993 2.162167 9.982613 6.291857 41 H 5.752752 9.428333 2.144646 9.837154 5.505421 42 H 1.081205 6.933267 5.137667 8.217597 3.149054 43 H 7.602549 1.080620 9.816409 2.947109 8.460653 44 H 3.135041 8.473515 6.176473 8.521544 1.081467 45 H 8.943816 2.725094 11.329516 2.165031 9.367149 46 H 7.484548 4.041592 8.876845 2.146438 7.167253 47 H 10.711782 5.065637 13.185138 3.407463 10.755959 48 H 9.547077 5.899341 11.167894 3.408633 8.921690 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702504 5.026097 6.817217 6.260437 7.062962 34 H 7.053621 6.556077 8.283121 7.862567 8.645931 35 H 6.244969 4.653494 7.180731 5.842682 7.012840 36 H 7.699551 6.337416 8.754581 7.578572 8.706206 37 H 6.537539 5.502316 7.626165 6.755764 7.725546 38 H 6.922907 5.327685 7.787136 6.403615 7.564822 39 H 8.795924 7.039975 9.685874 8.116416 9.387833 40 H 11.140767 10.254040 12.380401 11.585572 12.589365 41 H 11.208725 9.502874 12.145382 10.583479 11.865335 42 H 9.153937 8.592650 10.284724 9.786847 10.578104 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592695 8.247164 10.320202 9.076966 10.086951 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383313 3.255798 0.000000 34 H 10.010181 2.600610 1.779354 0.000000 35 H 8.253066 3.058782 4.262412 4.742005 0.000000 36 H 9.983783 2.497200 4.715113 4.522252 1.776199 37 H 9.031781 2.474098 4.856211 4.871228 1.774236 38 H 8.735691 4.031688 2.595636 3.460936 3.485600 39 H 10.538141 4.316435 4.524814 4.583168 3.536986 40 H 13.947938 4.492468 6.144169 4.647935 6.436404 41 H 13.011164 5.802993 6.595907 6.117646 5.550404 42 H 11.856080 4.892684 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653826 5.377278 5.923118 44 H 11.075022 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856243 7.034221 6.728358 46 H 4.595253 5.568598 4.593349 6.087374 3.763416 47 H 2.674679 8.952491 7.678726 9.101107 8.210810 48 H 2.674657 8.044196 6.785351 8.413065 6.041901 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703822 2.407402 0.000000 40 H 4.931196 6.133244 6.047597 4.950175 0.000000 41 H 4.514496 6.282102 4.762325 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344412 4.653163 43 H 6.815878 5.598965 6.650967 8.332524 9.348861 44 H 7.244246 8.325868 3.662455 4.640432 7.107586 45 H 8.027133 6.782357 7.417403 9.289684 11.168837 46 H 5.484272 4.850969 4.469645 6.040045 9.508696 47 H 9.750161 8.557828 8.798246 10.735744 13.276481 48 H 7.809700 7.143661 6.524956 8.104748 11.936002 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473567 7.597248 0.000000 44 H 5.767285 4.166342 9.282196 0.000000 45 H 11.639309 9.143320 2.246274 10.010378 0.000000 46 H 8.494879 8.088806 4.796008 7.561379 4.296996 47 H 13.190798 11.066170 4.697555 11.211897 2.451821 48 H 10.536376 10.233454 6.345079 9.105793 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863192989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2777 1539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000002900 -0.000001929 2 9 0.000000306 -0.000002231 -0.000000703 3 9 -0.000000121 0.000001163 -0.000000194 4 8 -0.000000194 0.000001343 0.000000561 5 7 -0.000000096 -0.000001021 0.000002778 6 7 0.000000076 -0.000000187 -0.000001239 7 7 -0.000000181 0.000000280 0.000003422 8 7 -0.000000118 -0.000001182 0.000004848 9 7 -0.000000292 0.000002473 -0.000000022 10 6 -0.000000019 0.000000044 0.000000075 11 6 0.000000168 -0.000000401 -0.000001524 12 6 0.000000091 -0.000001310 0.000001199 13 6 -0.000000032 0.000000316 0.000000017 14 6 0.000000031 0.000001014 -0.000002632 15 6 0.000000218 -0.000000970 -0.000001548 16 6 0.000000125 -0.000000801 -0.000000396 17 6 -0.000000242 0.000001760 0.000000300 18 6 0.000000212 -0.000001016 -0.000001394 19 6 0.000000092 -0.000000565 -0.000000451 20 6 -0.000000242 0.000002079 0.000000256 21 6 -0.000000004 -0.000001766 0.000003525 22 6 0.000000395 -0.000002566 -0.000001694 23 6 -0.000000115 0.000000892 -0.000000124 24 6 0.000000086 -0.000000314 -0.000001100 25 6 -0.000000335 0.000000191 0.000004764 26 6 0.000000237 -0.000001131 -0.000001154 27 6 -0.000000105 0.000001236 -0.000000684 28 6 0.000000107 -0.000000427 -0.000000888 29 6 -0.000000219 0.000001961 -0.000000424 30 6 -0.000000126 0.000001129 -0.000000535 31 6 -0.000000192 0.000001866 -0.000000258 32 1 0.000000269 -0.000001275 -0.000001993 33 1 0.000000089 -0.000001394 0.000001331 34 1 0.000000236 -0.000002368 0.000000805 35 1 -0.000000099 0.000001918 -0.000002254 36 1 -0.000000015 0.000001431 -0.000002692 37 1 0.000000139 0.000000674 -0.000003801 38 1 -0.000000268 0.000001402 0.000001682 39 1 -0.000000348 0.000002671 0.000000608 40 1 0.000000216 -0.000001477 -0.000000759 41 1 -0.000000411 0.000003196 0.000000502 42 1 0.000000172 -0.000002903 0.000003141 43 1 0.000000514 -0.000003460 -0.000001847 44 1 -0.000000440 0.000001010 0.000005625 45 1 0.000000366 -0.000002336 -0.000001468 46 1 -0.000000182 0.000001858 -0.000000615 47 1 0.000000186 -0.000001062 -0.000000984 48 1 -0.000000364 0.000003158 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000010 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 79 DE= 5.00D-12 DEPred=-1.25D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00203 0.00291 0.00338 0.00464 Eigenvalues --- 0.00562 0.00995 0.01247 0.01483 0.01603 Eigenvalues --- 0.01646 0.01809 0.01943 0.01995 0.02072 Eigenvalues --- 0.02126 0.02145 0.02154 0.02172 0.02197 Eigenvalues --- 0.02203 0.02210 0.02223 0.02238 0.02248 Eigenvalues --- 0.02268 0.02277 0.02288 0.02302 0.02478 Eigenvalues --- 0.02521 0.02891 0.03044 0.03817 0.04776 Eigenvalues --- 0.04901 0.04963 0.05448 0.05513 0.05622 Eigenvalues --- 0.05713 0.05911 0.06290 0.06587 0.07099 Eigenvalues --- 0.07228 0.08146 0.08947 0.09278 0.12165 Eigenvalues --- 0.13010 0.14497 0.14879 0.15376 0.15937 Eigenvalues --- 0.15997 0.16004 0.16007 0.16013 0.16038 Eigenvalues --- 0.16061 0.16137 0.16161 0.16609 0.16847 Eigenvalues --- 0.17743 0.18433 0.20251 0.21616 0.22043 Eigenvalues --- 0.22467 0.22797 0.23291 0.23635 0.24059 Eigenvalues --- 0.24186 0.24330 0.24651 0.24919 0.24987 Eigenvalues --- 0.25071 0.25661 0.25925 0.26726 0.27106 Eigenvalues --- 0.28041 0.28821 0.29541 0.30117 0.31133 Eigenvalues --- 0.32257 0.33068 0.33979 0.34437 0.34507 Eigenvalues --- 0.34532 0.34568 0.34825 0.35262 0.35343 Eigenvalues --- 0.35405 0.35444 0.35462 0.35526 0.35563 Eigenvalues --- 0.35627 0.35753 0.35899 0.36028 0.36536 Eigenvalues --- 0.36673 0.41192 0.42224 0.42557 0.42826 Eigenvalues --- 0.42985 0.43702 0.45175 0.45510 0.46141 Eigenvalues --- 0.46557 0.47041 0.47580 0.47652 0.47754 Eigenvalues --- 0.48521 0.48920 0.50349 0.50534 0.52577 Eigenvalues --- 0.53233 0.54644 0.56024 0.57316 0.61595 Eigenvalues --- 0.63753 0.65615 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.78274411D-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: 0.89657 0.10343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 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D43 1.13338 0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 0.00000 -0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D48 -3.09566 0.00000 -0.00000 0.00000 0.00000 -3.09565 D49 0.04991 0.00000 -0.00000 0.00000 0.00000 0.04991 D50 1.12690 -0.00000 -0.00000 0.00000 0.00000 1.12690 D51 -2.01072 -0.00000 -0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 -0.00000 0.00000 0.00000 -0.98610 D53 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 D54 1.12691 0.00000 -0.00000 0.00000 0.00000 1.12691 D55 -0.97567 0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 0.00000 -0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 -0.00000 0.00000 -0.00000 -1.06922 D58 3.11139 0.00000 -0.00000 0.00000 -0.00000 3.11139 D59 1.02266 0.00000 -0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 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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 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D87 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D88 -0.00192 -0.00000 -0.00000 0.00000 0.00000 -0.00192 D89 -3.11937 -0.00000 -0.00000 -0.00000 -0.00000 -3.11937 D90 0.02246 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D91 0.02103 -0.00000 -0.00000 -0.00000 -0.00000 0.02103 D92 -3.12032 -0.00000 -0.00000 -0.00000 -0.00000 -3.12032 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D102 0.00193 0.00000 -0.00000 0.00000 0.00000 0.00193 D103 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.933698D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701221 2.561141 2 9 0 -3.564277 -1.136569 1.728025 3 9 0 -6.998694 -1.092975 -1.444095 4 8 0 -0.864836 0.296954 -1.249639 5 7 0 -2.136045 2.031915 0.742864 6 7 0 1.551062 -1.019854 0.226879 7 7 0 -1.834024 2.740209 -0.365471 8 7 0 -3.515867 3.729755 0.760046 9 7 0 8.659869 0.910505 -1.678165 10 6 0 -1.554995 -0.206805 -0.135050 11 6 0 -0.884038 -1.559994 0.254997 12 6 0 -1.434376 0.798747 1.032775 13 6 0 -3.029968 -0.450539 -0.476200 14 6 0 -0.801513 -2.504256 -0.945469 15 6 0 0.479775 -1.381609 0.865117 16 6 0 -3.962329 -0.899204 0.459707 17 6 0 -3.507836 -0.231882 -1.769788 18 6 0 2.651017 -0.965466 1.052711 19 6 0 -5.296967 -1.122636 0.166474 20 6 0 -4.838912 -0.442208 -2.115268 21 6 0 -3.140300 2.632353 1.397656 22 6 0 2.402193 -1.304141 2.359767 23 6 0 -5.712392 -0.884576 -1.134756 24 6 0 3.947896 -0.566655 0.487968 25 6 0 -2.691358 3.746108 -0.312037 26 6 0 5.110700 -0.517360 1.271342 27 6 0 4.034036 -0.224405 -0.869257 28 6 0 6.322851 -0.138513 0.720282 29 6 0 5.241326 0.155958 -1.432143 30 6 0 6.395163 0.201099 -0.638451 31 6 0 7.643596 0.592190 -1.211634 32 1 0 -1.525260 -2.012115 1.017883 33 1 0 -0.377247 1.029861 1.187210 34 1 0 -1.850611 0.392106 1.954390 35 1 0 -0.146626 -2.086544 -1.711581 36 1 0 -1.792509 -2.664848 -1.377639 37 1 0 -0.401226 -3.472200 -0.633134 38 1 0 -1.066730 1.250797 -1.305405 39 1 0 -2.801720 0.106039 -2.519868 40 1 0 -5.983992 -1.469837 0.928899 41 1 0 -5.197442 -0.269345 -3.123681 42 1 0 -3.552965 2.246158 2.319375 43 1 0 3.084807 -1.343925 3.196543 44 1 0 -2.712774 4.514247 -1.073007 45 1 0 5.075763 -0.777953 2.323894 46 1 0 3.135984 -0.261177 -1.475365 47 1 0 7.215823 -0.104256 1.335105 48 1 0 5.296907 0.418883 -2.483171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596147 4.267136 6.292371 0.000000 5 N 5.057220 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711821 3.122603 4.813969 7 N 5.913707 4.733488 6.521545 2.773189 1.349557 8 N 7.137413 4.961899 6.344056 4.780265 2.187891 9 N 9.346041 12.853886 15.787949 9.554061 11.120733 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655148 2.960625 6.377706 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080563 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968311 4.388137 5.656524 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647117 21 C 5.939116 3.807057 6.069664 4.200000 1.340823 22 C 1.710497 6.002162 10.143502 5.124919 5.859971 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635134 11.128239 5.189170 6.620565 25 C 7.055211 5.363244 6.576582 4.013969 2.087977 26 C 4.698414 8.709030 12.423460 6.536473 7.700222 27 C 4.972847 8.081601 11.081786 4.941199 6.764600 28 C 6.072905 9.988341 13.529933 7.465458 8.732937 29 C 6.289798 9.444360 12.303580 6.110516 7.916785 30 C 6.761410 10.323759 13.480323 7.286311 8.834106 31 C 8.185730 11.715229 14.740775 8.513637 10.076420 32 H 2.767327 2.329907 6.071625 3.302971 4.099130 33 H 3.258629 3.891409 7.434632 2.590971 2.072420 34 H 3.393635 2.307539 6.344913 3.353597 2.058699 35 H 4.382892 4.941019 6.928893 2.531852 5.190741 36 H 4.786466 3.888437 5.438710 3.106321 5.164701 37 H 3.829699 4.586407 7.060096 3.847276 5.932811 38 H 5.193022 4.597711 6.379710 0.976569 2.439054 39 H 6.457726 4.491120 4.495499 2.324102 3.846758 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351487 5.192143 2.596899 4.754388 5.442253 42 H 5.844776 3.434046 6.098078 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169336 6.683871 44 H 7.989645 6.364162 7.067372 4.607780 3.129213 45 H 4.428912 8.667985 12.652648 7.015432 7.899696 46 H 4.904784 7.478069 10.168804 4.045865 6.162232 47 H 6.771399 10.836540 14.517369 8.493463 9.611005 48 H 7.113952 9.933487 12.431701 6.285184 8.261837 6 7 8 9 10 6 N 0.000000 7 N 5.093895 0.000000 8 N 6.965402 2.252685 0.000000 9 N 7.608589 10.732790 12.733484 0.000000 10 C 3.231042 2.969149 4.488064 10.391008 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587425 2.425713 3.605245 10.452534 1.545800 13 C 4.669505 3.409313 4.386258 11.830023 1.533406 14 C 3.018684 5.376513 7.009950 10.085395 2.550058 15 C 1.298410 4.884403 6.488624 8.867695 2.553583 16 C 5.519624 4.296037 4.660128 12.929248 2.574570 17 C 5.495455 3.688778 4.700500 12.221559 2.546877 18 C 1.376538 5.988227 7.756366 6.861724 4.435863 19 C 6.849067 5.215028 5.202917 14.224262 3.864196 20 C 6.830161 4.713695 5.236713 13.573430 3.841978 21 C 6.059556 2.196954 1.323589 12.315414 3.594885 22 C 2.313969 6.459817 7.932381 7.769689 4.804956 23 C 7.391219 5.364011 5.450418 14.494120 4.329288 24 C 2.453237 6.715229 8.616317 5.392293 5.549726 25 C 6.403355 1.322766 1.352570 11.779529 4.116815 26 C 3.743585 7.843476 9.628971 4.830630 6.819522 27 C 2.828324 6.593699 8.677042 4.831220 5.637078 28 C 4.877518 8.717827 10.571918 3.509223 7.924438 29 C 4.213424 7.607675 9.709076 3.509459 6.928495 30 C 5.069994 8.616329 10.612998 2.590976 7.976517 31 C 6.464284 9.754755 11.758633 1.162664 9.295779 32 H 3.327766 4.959192 6.082604 10.933767 2.142261 33 H 2.973540 2.730990 4.162071 9.481249 2.159816 34 H 4.068084 3.300852 3.916559 11.132583 2.193591 35 H 2.788835 5.287425 7.161708 9.302569 2.828847 36 H 4.057086 5.499168 6.959211 11.051049 2.764492 37 H 3.250392 6.381111 7.969323 10.119468 3.498868 38 H 3.789008 1.921084 4.050876 9.739686 1.932029 39 H 5.268678 3.537897 4.939551 11.520576 2.709161 40 H 7.581052 6.051622 5.758117 15.063382 4.726864 41 H 7.571778 5.289397 5.822699 13.982369 4.712032 42 H 6.410653 3.226026 2.152659 12.919660 4.004137 43 H 3.358020 7.318675 8.674540 7.741224 5.824116 44 H 7.106073 2.102384 2.149528 11.945300 4.950611 45 H 4.108468 8.207028 9.827572 5.631446 7.095039 46 H 2.446468 5.911105 8.072901 5.650422 4.879005 47 H 5.844314 9.637565 11.410500 3.492106 8.893769 48 H 4.842075 7.792521 9.957174 3.492742 7.270057 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813328 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450088 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571905 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579425 7.045118 5.325967 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169030 6.680350 8.326394 6.619386 4.728363 27 C 5.218735 5.879464 7.078544 5.346594 4.120673 28 C 7.360458 7.819890 9.434201 7.689475 5.975600 29 C 6.581111 7.145208 8.348411 6.620385 5.505805 30 C 7.542312 8.028192 9.449024 7.694502 6.305355 31 C 8.916470 9.353588 10.749563 8.998815 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762769 1.089946 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170604 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781576 3.745984 39 H 3.762054 3.869205 2.130366 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607260 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919303 6.387185 5.615920 43 H 4.944806 5.449399 7.188717 5.797078 3.496164 44 H 6.481071 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821648 8.581993 6.943431 4.859582 46 H 4.565267 5.320000 6.249252 4.562464 3.713310 47 H 8.300214 8.702457 10.410426 8.674024 6.872180 48 H 7.043976 7.603706 8.609336 6.935416 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286214 6.826613 4.501885 4.967782 22 C 6.654423 7.289130 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917263 7.797273 1.469653 9.267144 9.165169 25 C 4.877488 4.314636 7.252754 5.542819 5.040400 26 C 9.117260 9.143803 2.509709 10.483636 10.510451 27 C 8.134087 7.595449 2.481104 9.431181 8.962656 28 C 10.316563 10.141576 3.778455 11.674561 11.520310 29 C 9.455144 8.764261 3.760558 10.735269 10.121051 30 C 10.473503 9.976813 4.270777 11.794325 11.348978 31 C 11.820115 11.195761 5.699069 13.126232 12.557848 32 H 2.736683 3.856287 4.305575 3.967599 4.823021 33 H 4.135622 4.487362 3.629022 5.466150 5.742805 34 H 2.891524 4.123743 4.787555 4.167548 5.117435 35 H 4.547951 3.839387 4.089613 5.566168 4.988422 36 H 3.346858 3.002574 5.342230 4.128430 3.842499 37 H 4.527259 4.630623 4.294412 5.488908 5.574104 38 H 4.015298 2.893612 4.928912 5.068976 4.213253 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781629 7.099885 4.361800 5.342942 43 H 7.572990 8.328507 2.219779 8.915404 9.581950 44 H 5.763337 4.862445 7.957147 6.323671 5.493015 45 H 9.229140 9.525472 2.744169 10.600321 10.868288 46 H 7.384961 6.650405 2.668780 8.634374 8.002576 47 H 11.240523 11.164834 4.653911 12.608438 12.543362 48 H 9.804659 8.857534 4.628133 11.028466 10.178981 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039600 8.845011 0.000000 24 C 7.829668 2.537068 9.800789 0.000000 25 C 2.089270 7.654268 5.589880 7.957363 0.000000 26 C 8.832647 3.023194 11.093398 1.402932 9.030856 27 C 8.048047 3.775625 9.772368 1.402361 7.829840 28 C 9.883711 4.406603 12.200199 2.424394 9.869748 29 C 9.186509 4.956929 11.007048 2.425275 8.779026 30 C 10.048969 5.215253 12.166261 2.801318 9.759022 31 C 11.281093 6.619915 13.437602 4.229629 10.842866 32 H 4.931903 4.210317 4.841205 5.685561 6.023754 33 H 3.201051 3.814151 6.125387 4.663117 3.870510 34 H 2.644231 4.596513 5.107455 6.057417 4.134354 35 H 6.395110 4.866673 5.723216 4.890111 6.515690 36 H 6.130183 5.780593 4.312058 6.390239 6.560778 37 H 6.992296 4.638652 5.929242 5.349198 7.579696 38 H 3.676265 5.656379 5.115771 5.627236 3.138913 39 H 4.673746 7.271875 3.372220 7.420034 4.258733 40 H 5.013411 8.508992 2.162167 9.982613 6.291856 41 H 5.752754 9.428333 2.144646 9.837154 5.505421 42 H 1.081205 6.933266 5.137669 8.217596 3.149054 43 H 7.602548 1.080620 9.816408 2.947109 8.460654 44 H 3.135041 8.473516 6.176473 8.521545 1.081467 45 H 8.943813 2.725094 11.329516 2.165031 9.367147 46 H 7.484551 4.041592 8.876847 2.146438 7.167258 47 H 10.711779 5.065638 13.185138 3.407463 10.755957 48 H 9.547079 5.899341 11.167895 3.408633 8.921694 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137018 8.074144 7.515974 8.388973 33 H 5.702503 5.026098 6.817215 6.260438 7.062961 34 H 7.053619 6.556077 8.283119 7.862567 8.645930 35 H 6.244970 4.653494 7.180732 5.842682 7.012840 36 H 7.699552 6.337416 8.754582 7.578572 8.706207 37 H 6.537540 5.502316 7.626166 6.755763 7.725546 38 H 6.922907 5.327688 7.787136 6.403617 7.564823 39 H 8.795925 7.039977 9.685875 8.116417 9.387834 40 H 11.140767 10.254041 12.380401 11.585573 12.589365 41 H 11.208726 9.502875 12.145382 10.583481 11.865336 42 H 9.153934 8.592651 10.284722 9.786848 10.578103 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592695 8.247168 10.320202 9.076969 10.086952 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383312 3.255799 0.000000 34 H 10.010180 2.600610 1.779354 0.000000 35 H 8.253067 3.058782 4.262412 4.742005 0.000000 36 H 9.983783 2.497200 4.715113 4.522252 1.776199 37 H 9.031781 2.474098 4.856211 4.871228 1.774236 38 H 8.735693 4.031688 2.595636 3.460936 3.485601 39 H 10.538142 4.316435 4.524814 4.583168 3.536986 40 H 13.947938 4.492468 6.144169 4.647935 6.436404 41 H 13.011165 5.802992 6.595907 6.117646 5.550404 42 H 11.856079 4.892684 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653826 5.377277 5.923118 44 H 11.075023 6.955243 4.764894 5.186570 7.110790 45 H 4.579412 6.841223 5.856241 7.034219 6.728360 46 H 4.595253 5.568597 4.593351 6.087375 3.763415 47 H 2.674679 8.952491 7.678724 9.101105 8.210811 48 H 2.674657 8.044196 6.785352 8.413066 6.041900 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162437 4.703821 2.407402 0.000000 40 H 4.931197 6.133244 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394146 7.165919 4.506788 5.344413 4.653164 43 H 6.815878 5.598965 6.650968 8.332524 9.348860 44 H 7.244245 8.325868 3.662455 4.640433 7.107585 45 H 8.027135 6.782359 7.417403 9.289684 11.168836 46 H 5.484271 4.850967 4.469648 6.040047 9.508697 47 H 9.750162 8.557829 8.798246 10.735744 13.276480 48 H 7.809700 7.143660 6.524959 8.104750 11.936003 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473567 7.597246 0.000000 44 H 5.767286 4.166342 9.282197 0.000000 45 H 11.639309 9.143316 2.246274 10.010376 0.000000 46 H 8.494881 8.088809 4.796008 7.561384 4.296996 47 H 13.190799 11.066166 4.697555 11.211896 2.451821 48 H 10.536378 10.233456 6.345079 9.105798 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862740752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3385 486. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 1 cycles NFock= 1 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 0.000000499 -0.000002883 -0.000001909 2 9 0.000000301 -0.000002238 -0.000000715 3 9 -0.000000127 0.000001165 -0.000000201 4 8 -0.000000175 0.000001353 0.000000558 5 7 0.000000075 -0.000000989 0.000002546 6 7 0.000000199 -0.000000161 -0.000001316 7 7 -0.000000284 0.000000304 0.000003646 8 7 -0.000000244 -0.000000990 0.000004748 9 7 -0.000000295 0.000002434 -0.000000046 10 6 -0.000000035 0.000000066 0.000000091 11 6 0.000000106 -0.000000381 -0.000001583 12 6 0.000000040 -0.000001247 0.000001227 13 6 -0.000000043 0.000000305 -0.000000009 14 6 0.000000025 0.000000996 -0.000002645 15 6 0.000000145 -0.000000992 -0.000001486 16 6 0.000000132 -0.000000810 -0.000000369 17 6 -0.000000231 0.000001774 0.000000316 18 6 0.000000214 -0.000001072 -0.000001259 19 6 0.000000087 -0.000000569 -0.000000464 20 6 -0.000000254 0.000002078 0.000000264 21 6 0.000000021 -0.000001939 0.000003560 22 6 0.000000411 -0.000002528 -0.000001775 23 6 -0.000000093 0.000000895 -0.000000129 24 6 0.000000093 -0.000000330 -0.000001038 25 6 -0.000000183 0.000000055 0.000004728 26 6 0.000000169 -0.000001180 -0.000001208 27 6 -0.000000146 0.000001279 -0.000000639 28 6 0.000000090 -0.000000488 -0.000000864 29 6 -0.000000250 0.000002014 -0.000000452 30 6 -0.000000102 0.000001123 -0.000000507 31 6 -0.000000142 0.000001915 -0.000000264 32 1 0.000000266 -0.000001288 -0.000001971 33 1 0.000000092 -0.000001412 0.000001339 34 1 0.000000232 -0.000002384 0.000000812 35 1 -0.000000089 0.000001930 -0.000002260 36 1 -0.000000015 0.000001434 -0.000002687 37 1 0.000000144 0.000000672 -0.000003794 38 1 -0.000000252 0.000001394 0.000001682 39 1 -0.000000353 0.000002668 0.000000615 40 1 0.000000219 -0.000001480 -0.000000759 41 1 -0.000000409 0.000003200 0.000000503 42 1 0.000000117 -0.000002917 0.000003196 43 1 0.000000496 -0.000003458 -0.000001871 44 1 -0.000000456 0.000001036 0.000005631 45 1 0.000000366 -0.000002362 -0.000001486 46 1 -0.000000187 0.000001907 -0.000000617 47 1 0.000000198 -0.000001095 -0.000000998 48 1 -0.000000368 0.000003195 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000065 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 74 80 Trust test= 0.00D+00 RLast= 5.50D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00086 0.00191 0.00320 0.00333 0.00480 Eigenvalues --- 0.00589 0.00995 0.01241 0.01482 0.01619 Eigenvalues --- 0.01641 0.01812 0.01939 0.02028 0.02074 Eigenvalues --- 0.02127 0.02147 0.02152 0.02171 0.02197 Eigenvalues --- 0.02205 0.02220 0.02225 0.02238 0.02250 Eigenvalues --- 0.02269 0.02277 0.02288 0.02316 0.02478 Eigenvalues --- 0.02520 0.02892 0.03011 0.03821 0.04801 Eigenvalues --- 0.04896 0.04972 0.05449 0.05492 0.05619 Eigenvalues --- 0.05708 0.05910 0.06283 0.06578 0.07131 Eigenvalues --- 0.07253 0.08163 0.08902 0.09275 0.12163 Eigenvalues --- 0.13000 0.14347 0.14790 0.15293 0.15942 Eigenvalues --- 0.15997 0.16005 0.16007 0.16012 0.16035 Eigenvalues --- 0.16052 0.16124 0.16160 0.16619 0.16860 Eigenvalues --- 0.17715 0.18431 0.20139 0.21622 0.21901 Eigenvalues --- 0.22461 0.22793 0.23288 0.23595 0.24036 Eigenvalues --- 0.24191 0.24307 0.24670 0.24919 0.24995 Eigenvalues --- 0.25066 0.25598 0.25917 0.26718 0.27053 Eigenvalues --- 0.27865 0.28809 0.29528 0.30044 0.30993 Eigenvalues --- 0.32154 0.33048 0.33985 0.34434 0.34476 Eigenvalues --- 0.34531 0.34551 0.34831 0.35215 0.35349 Eigenvalues --- 0.35405 0.35443 0.35465 0.35510 0.35568 Eigenvalues --- 0.35638 0.35691 0.35889 0.35983 0.36504 Eigenvalues --- 0.36574 0.41104 0.42179 0.42528 0.42831 Eigenvalues --- 0.42982 0.43635 0.45190 0.45515 0.46013 Eigenvalues --- 0.46491 0.47029 0.47549 0.47636 0.47729 Eigenvalues --- 0.48507 0.48904 0.50009 0.50372 0.52636 Eigenvalues --- 0.53231 0.54505 0.56034 0.57319 0.61600 Eigenvalues --- 0.63718 0.65582 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.34350031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06590 0.93410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 -0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 0.00000 -0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 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1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21245 0.00000 -0.00000 0.00000 -0.00000 2.21245 A57 1.92232 0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12512 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07367 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.774128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701219 2.561142 2 9 0 -3.564277 -1.136570 1.728024 3 9 0 -6.998693 -1.092975 -1.444096 4 8 0 -0.864835 0.296954 -1.249638 5 7 0 -2.136046 2.031915 0.742864 6 7 0 1.551062 -1.019854 0.226880 7 7 0 -1.834023 2.740210 -0.365471 8 7 0 -3.515869 3.729755 0.760045 9 7 0 8.659869 0.910504 -1.678167 10 6 0 -1.554995 -0.206805 -0.135049 11 6 0 -0.884038 -1.559994 0.254998 12 6 0 -1.434377 0.798747 1.032776 13 6 0 -3.029967 -0.450539 -0.476200 14 6 0 -0.801513 -2.504256 -0.945467 15 6 0 0.479775 -1.381608 0.865118 16 6 0 -3.962329 -0.899205 0.459707 17 6 0 -3.507835 -0.231882 -1.769788 18 6 0 2.651017 -0.965466 1.052712 19 6 0 -5.296967 -1.122636 0.166473 20 6 0 -4.838912 -0.442208 -2.115269 21 6 0 -3.140301 2.632353 1.397655 22 6 0 2.402194 -1.304140 2.359768 23 6 0 -5.712392 -0.884577 -1.134757 24 6 0 3.947896 -0.566655 0.487968 25 6 0 -2.691358 3.746109 -0.312037 26 6 0 5.110701 -0.517363 1.271341 27 6 0 4.034035 -0.224402 -0.869257 28 6 0 6.322851 -0.138515 0.720281 29 6 0 5.241326 0.155960 -1.432143 30 6 0 6.395163 0.201099 -0.638451 31 6 0 7.643595 0.592189 -1.211635 32 1 0 -1.525260 -2.012115 1.017884 33 1 0 -0.377248 1.029861 1.187211 34 1 0 -1.850613 0.392106 1.954391 35 1 0 -0.146626 -2.086544 -1.711580 36 1 0 -1.792509 -2.664848 -1.377638 37 1 0 -0.401225 -3.472200 -0.633133 38 1 0 -1.066729 1.250797 -1.305403 39 1 0 -2.801719 0.106039 -2.519868 40 1 0 -5.983992 -1.469838 0.928897 41 1 0 -5.197441 -0.269345 -3.123681 42 1 0 -3.552968 2.246158 2.319373 43 1 0 3.084808 -1.343923 3.196544 44 1 0 -2.712773 4.514247 -1.073008 45 1 0 5.075765 -0.777957 2.323893 46 1 0 3.135983 -0.261173 -1.475364 47 1 0 7.215824 -0.104260 1.335103 48 1 0 5.296905 0.418886 -2.483171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596146 4.267136 6.292371 0.000000 5 N 5.057220 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332331 8.711821 3.122603 4.813969 7 N 5.913706 4.733489 6.521546 2.773189 1.349557 8 N 7.137413 4.961899 6.344055 4.780264 2.187891 9 N 9.346041 12.853887 15.787948 9.554061 11.120734 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655148 2.960625 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080562 6.375374 2.818387 5.020786 15 C 1.747005 4.142344 7.832194 3.016246 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254215 9.968311 4.388136 5.656524 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133879 4.647117 21 C 5.939116 3.807057 6.069663 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124919 5.859971 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635135 11.128239 5.189169 6.620565 25 C 7.055211 5.363244 6.576582 4.013969 2.087977 26 C 4.698414 8.709031 12.423460 6.536473 7.700224 27 C 4.972847 8.081601 11.081785 4.941198 6.764600 28 C 6.072905 9.988342 13.529933 7.465457 8.732939 29 C 6.289797 9.444360 12.303579 6.110514 7.916784 30 C 6.761410 10.323760 13.480322 7.286310 8.834107 31 C 8.185730 11.715230 14.740775 8.513636 10.076421 32 H 2.767327 2.329907 6.071625 3.302971 4.099130 33 H 3.258628 3.891409 7.434632 2.590971 2.072420 34 H 3.393635 2.307539 6.344912 3.353597 2.058699 35 H 4.382892 4.941019 6.928893 2.531852 5.190741 36 H 4.786466 3.888436 5.438709 3.106322 5.164701 37 H 3.829699 4.586407 7.060096 3.847276 5.932811 38 H 5.193021 4.597712 6.379710 0.976569 2.439054 39 H 6.457726 4.491120 4.495499 2.324102 3.846757 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844777 3.434046 6.098076 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169335 6.683871 44 H 7.989644 6.364163 7.067373 4.607780 3.129213 45 H 4.428912 8.667986 12.652649 7.015432 7.899699 46 H 4.904784 7.478068 10.168802 4.045863 6.162230 47 H 6.771399 10.836542 14.517369 8.493463 9.611007 48 H 7.113952 9.933487 12.431699 6.285182 8.261835 6 7 8 9 10 6 N 0.000000 7 N 5.093894 0.000000 8 N 6.965403 2.252685 0.000000 9 N 7.608589 10.732789 12.733485 0.000000 10 C 3.231042 2.969149 4.488064 10.391008 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587426 2.425713 3.605245 10.452535 1.545800 13 C 4.669504 3.409314 4.386258 11.830023 1.533406 14 C 3.018684 5.376513 7.009949 10.085394 2.550058 15 C 1.298410 4.884403 6.488624 8.867695 2.553583 16 C 5.519624 4.296038 4.660128 12.929248 2.574570 17 C 5.495455 3.688778 4.700498 12.221558 2.546877 18 C 1.376538 5.988226 7.756367 6.861724 4.435863 19 C 6.849067 5.215029 5.202916 14.224262 3.864196 20 C 6.830161 4.713696 5.236711 13.573429 3.841978 21 C 6.059556 2.196954 1.323589 12.315416 3.594884 22 C 2.313969 6.459816 7.932381 7.769689 4.804956 23 C 7.391219 5.364012 5.450417 14.494119 4.329288 24 C 2.453237 6.715229 8.616318 5.392293 5.549726 25 C 6.403355 1.322766 1.352570 11.779529 4.116815 26 C 3.743585 7.843476 9.628974 4.830630 6.819523 27 C 2.828324 6.593697 8.677041 4.831220 5.637077 28 C 4.877517 8.717827 10.571921 3.509223 7.924438 29 C 4.213424 7.607673 9.709076 3.509459 6.928494 30 C 5.069994 8.616328 10.613000 2.590976 7.976517 31 C 6.464284 9.754755 11.758634 1.162664 9.295779 32 H 3.327766 4.959193 6.082603 10.933767 2.142261 33 H 2.973541 2.730990 4.162071 9.481251 2.159816 34 H 4.068085 3.300852 3.916560 11.132584 2.193591 35 H 2.788834 5.287425 7.161707 9.302568 2.828847 36 H 4.057086 5.499169 6.959210 11.051048 2.764492 37 H 3.250392 6.381112 7.969322 10.119467 3.498868 38 H 3.789008 1.921084 4.050876 9.739685 1.932029 39 H 5.268677 3.537897 4.939550 11.520574 2.709161 40 H 7.581052 6.051623 5.758117 15.063382 4.726864 41 H 7.571778 5.289397 5.822698 13.982367 4.712032 42 H 6.410654 3.226026 2.152659 12.919663 4.004136 43 H 3.358020 7.318673 8.674541 7.741224 5.824115 44 H 7.106073 2.102384 2.149528 11.945299 4.950611 45 H 4.108468 8.207030 9.827576 5.631446 7.095040 46 H 2.446468 5.911102 8.072898 5.650422 4.879004 47 H 5.844314 9.637567 11.410504 3.492106 8.893770 48 H 4.842075 7.792518 9.957172 3.492742 7.270056 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450089 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571905 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579426 7.045117 5.325966 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680352 8.326395 6.619385 4.728363 27 C 5.218735 5.879464 7.078543 5.346594 4.120673 28 C 7.360458 7.819892 9.434201 7.689474 5.975600 29 C 6.581111 7.145208 8.348410 6.620385 5.505805 30 C 7.542312 8.028193 9.449024 7.694501 6.305355 31 C 8.916470 9.353589 10.749562 8.998815 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762769 1.089946 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537843 1.091004 2.743845 36 H 2.170604 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781576 3.745984 39 H 3.762054 3.869205 2.130366 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607259 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615920 43 H 4.944806 5.449400 7.188717 5.797078 3.496164 44 H 6.481071 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821651 8.581994 6.943430 4.859582 46 H 4.565266 5.319999 6.249251 4.562465 3.713310 47 H 8.300214 8.702459 10.410426 8.674023 6.872180 48 H 7.043975 7.603705 8.609335 6.935416 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286213 6.826614 4.501884 4.967780 22 C 6.654424 7.289130 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917263 7.797273 1.469653 9.267144 9.165169 25 C 4.877488 4.314636 7.252754 5.542820 5.040400 26 C 9.117260 9.143803 2.509709 10.483637 10.510450 27 C 8.134086 7.595448 2.481104 9.431181 8.962654 28 C 10.316564 10.141576 3.778455 11.674561 11.520309 29 C 9.455143 8.764259 3.760558 10.735269 10.121050 30 C 10.473504 9.976812 4.270777 11.794324 11.348977 31 C 11.820115 11.195760 5.699069 13.126232 12.557847 32 H 2.736684 3.856287 4.305575 3.967599 4.823022 33 H 4.135622 4.487362 3.629023 5.466150 5.742805 34 H 2.891524 4.123743 4.787556 4.167547 5.117435 35 H 4.547950 3.839386 4.089613 5.566167 4.988422 36 H 3.346857 3.002574 5.342230 4.128429 3.842499 37 H 4.527258 4.630623 4.294411 5.488907 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781627 7.099887 4.361798 5.342940 43 H 7.572991 8.328507 2.219779 8.915405 9.581950 44 H 5.763338 4.862445 7.957146 6.323672 5.493016 45 H 9.229141 9.525472 2.744169 10.600322 10.868289 46 H 7.384959 6.650404 2.668780 8.634373 8.002574 47 H 11.240524 11.164834 4.653911 12.608439 12.543362 48 H 9.804658 8.857532 4.628133 11.028465 10.178979 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829669 2.537068 9.800789 0.000000 25 C 2.089270 7.654268 5.589880 7.957363 0.000000 26 C 8.832650 3.023194 11.093398 1.402932 9.030858 27 C 8.048046 3.775624 9.772367 1.402361 7.829838 28 C 9.883714 4.406603 12.200199 2.424394 9.869749 29 C 9.186509 4.956929 11.007047 2.425275 8.779024 30 C 10.048971 5.215253 12.166261 2.801318 9.759022 31 C 11.281094 6.619915 13.437602 4.229629 10.842866 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814151 6.125387 4.663118 3.870510 34 H 2.644231 4.596514 5.107454 6.057419 4.134354 35 H 6.395109 4.866673 5.723216 4.890111 6.515690 36 H 6.130183 5.780593 4.312057 6.390238 6.560778 37 H 6.992296 4.638652 5.929242 5.349197 7.579696 38 H 3.676265 5.656378 5.115772 5.627235 3.138913 39 H 4.673744 7.271874 3.372220 7.420033 4.258732 40 H 5.013411 8.508993 2.162167 9.982613 6.291857 41 H 5.752752 9.428333 2.144646 9.837153 5.505421 42 H 1.081205 6.933268 5.137667 8.217598 3.149054 43 H 7.602549 1.080620 9.816409 2.947109 8.460653 44 H 3.135041 8.473515 6.176474 8.521544 1.081467 45 H 8.943818 2.725094 11.329517 2.165031 9.367149 46 H 7.484549 4.041592 8.876845 2.146438 7.167254 47 H 10.711783 5.065638 13.185138 3.407463 10.755959 48 H 9.547078 5.899341 11.167894 3.408633 8.921691 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137018 8.074144 7.515974 8.388973 33 H 5.702505 5.026098 6.817218 6.260438 7.062963 34 H 7.053622 6.556077 8.283121 7.862567 8.645932 35 H 6.244969 4.653494 7.180731 5.842682 7.012840 36 H 7.699551 6.337416 8.754581 7.578572 8.706206 37 H 6.537539 5.502316 7.626165 6.755763 7.725545 38 H 6.922907 5.327686 7.787136 6.403615 7.564822 39 H 8.795924 7.039975 9.685874 8.116416 9.387833 40 H 11.140767 10.254041 12.380402 11.585573 12.589365 41 H 11.208725 9.502874 12.145382 10.583479 11.865334 42 H 9.153938 8.592651 10.284725 9.786849 10.578105 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592696 8.247165 10.320203 9.076967 10.086951 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383313 3.255798 0.000000 34 H 10.010182 2.600610 1.779354 0.000000 35 H 8.253066 3.058782 4.262412 4.742005 0.000000 36 H 9.983782 2.497200 4.715113 4.522251 1.776199 37 H 9.031781 2.474098 4.856211 4.871228 1.774236 38 H 8.735692 4.031688 2.595636 3.460936 3.485601 39 H 10.538141 4.316435 4.524814 4.583168 3.536986 40 H 13.947938 4.492468 6.144169 4.647935 6.436403 41 H 13.011163 5.802993 6.595907 6.117646 5.550403 42 H 11.856081 4.892684 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653826 5.377278 5.923118 44 H 11.075022 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856244 7.034222 6.728359 46 H 4.595253 5.568597 4.593350 6.087375 3.763416 47 H 2.674679 8.952491 7.678727 9.101108 8.210810 48 H 2.674657 8.044196 6.785352 8.413066 6.041901 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703822 2.407402 0.000000 40 H 4.931195 6.133244 6.047597 4.950175 0.000000 41 H 4.514496 6.282102 4.762325 2.498997 4.299214 42 H 6.394145 7.165918 4.506787 5.344411 4.653163 43 H 6.815878 5.598965 6.650967 8.332524 9.348861 44 H 7.244246 8.325868 3.662455 4.640432 7.107586 45 H 8.027134 6.782357 7.417403 9.289684 11.168838 46 H 5.484272 4.850968 4.469645 6.040045 9.508696 47 H 9.750161 8.557827 8.798247 10.735744 13.276481 48 H 7.809700 7.143660 6.524956 8.104748 11.936002 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473567 7.597248 0.000000 44 H 5.767286 4.166342 9.282196 0.000000 45 H 11.639309 9.143321 2.246274 10.010378 0.000000 46 H 8.494879 8.088808 4.796008 7.561380 4.296996 47 H 13.190798 11.066171 4.697555 11.211897 2.451821 48 H 10.536376 10.233455 6.345079 9.105794 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862809053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1445 723. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 1 cycles NFock= 1 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 0.000000411 -0.000002914 -0.000001976 2 9 0.000000315 -0.000002217 -0.000000713 3 9 -0.000000128 0.000001168 -0.000000182 4 8 -0.000000181 0.000001326 0.000000562 5 7 -0.000000131 -0.000001091 0.000002914 6 7 -0.000000030 -0.000000187 -0.000001207 7 7 -0.000000190 0.000000245 0.000003268 8 7 -0.000000003 -0.000001237 0.000004890 9 7 -0.000000288 0.000002487 -0.000000002 10 6 0.000000008 0.000000009 0.000000068 11 6 0.000000184 -0.000000379 -0.000001500 12 6 0.000000143 -0.000001358 0.000001178 13 6 -0.000000036 0.000000330 0.000000027 14 6 0.000000035 0.000001021 -0.000002635 15 6 0.000000265 -0.000000952 -0.000001593 16 6 0.000000106 -0.000000812 -0.000000373 17 6 -0.000000242 0.000001756 0.000000291 18 6 0.000000191 -0.000001024 -0.000001451 19 6 0.000000094 -0.000000546 -0.000000452 20 6 -0.000000268 0.000002064 0.000000254 21 6 -0.000000012 -0.000001640 0.000003490 22 6 0.000000415 -0.000002581 -0.000001631 23 6 -0.000000098 0.000000895 -0.000000130 24 6 0.000000106 -0.000000311 -0.000001098 25 6 -0.000000473 0.000000264 0.000004819 26 6 0.000000232 -0.000001093 -0.000001140 27 6 -0.000000077 0.000001209 -0.000000742 28 6 0.000000108 -0.000000366 -0.000000951 29 6 -0.000000151 0.000001924 -0.000000388 30 6 -0.000000114 0.000001134 -0.000000561 31 6 -0.000000270 0.000001836 -0.000000233 32 1 0.000000266 -0.000001278 -0.000001994 33 1 0.000000089 -0.000001389 0.000001328 34 1 0.000000229 -0.000002363 0.000000811 35 1 -0.000000102 0.000001914 -0.000002251 36 1 -0.000000013 0.000001431 -0.000002694 37 1 0.000000136 0.000000678 -0.000003805 38 1 -0.000000278 0.000001408 0.000001677 39 1 -0.000000346 0.000002662 0.000000603 40 1 0.000000221 -0.000001470 -0.000000758 41 1 -0.000000409 0.000003193 0.000000505 42 1 0.000000204 -0.000002895 0.000003120 43 1 0.000000555 -0.000003468 -0.000001806 44 1 -0.000000436 0.000000998 0.000005617 45 1 0.000000343 -0.000002322 -0.000001447 46 1 -0.000000183 0.000001848 -0.000000613 47 1 0.000000170 -0.000001047 -0.000000975 48 1 -0.000000369 0.000003138 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 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 0.000000251 RMS 0.000000063 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 74 81 DE= -1.82D-11 DEPred=-2.77D-12 R= 6.56D+00 Trust test= 6.56D+00 RLast= 5.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00017 0.00217 0.00259 0.00339 0.00459 Eigenvalues --- 0.00544 0.00995 0.01249 0.01483 0.01607 Eigenvalues --- 0.01636 0.01805 0.01943 0.01964 0.02072 Eigenvalues --- 0.02123 0.02141 0.02153 0.02172 0.02195 Eigenvalues --- 0.02202 0.02207 0.02223 0.02238 0.02248 Eigenvalues --- 0.02268 0.02277 0.02289 0.02301 0.02479 Eigenvalues --- 0.02520 0.02888 0.03058 0.03816 0.04740 Eigenvalues --- 0.04889 0.04955 0.05450 0.05515 0.05623 Eigenvalues --- 0.05715 0.05913 0.06297 0.06594 0.07122 Eigenvalues --- 0.07253 0.08137 0.08959 0.09282 0.12177 Eigenvalues --- 0.12999 0.14557 0.14848 0.15380 0.15940 Eigenvalues --- 0.15998 0.16005 0.16007 0.16013 0.16039 Eigenvalues --- 0.16069 0.16138 0.16161 0.16592 0.16853 Eigenvalues --- 0.17749 0.18418 0.20361 0.21605 0.22096 Eigenvalues --- 0.22471 0.22804 0.23293 0.23609 0.24067 Eigenvalues --- 0.24180 0.24341 0.24642 0.24929 0.24987 Eigenvalues --- 0.25070 0.25758 0.25930 0.26741 0.27148 Eigenvalues --- 0.28155 0.28865 0.29536 0.30271 0.31211 Eigenvalues --- 0.32324 0.33089 0.33972 0.34437 0.34517 Eigenvalues --- 0.34533 0.34573 0.34819 0.35280 0.35349 Eigenvalues --- 0.35405 0.35443 0.35462 0.35537 0.35564 Eigenvalues --- 0.35628 0.35768 0.35906 0.36079 0.36577 Eigenvalues --- 0.36694 0.41221 0.42211 0.42554 0.42838 Eigenvalues --- 0.43010 0.43702 0.45182 0.45548 0.46210 Eigenvalues --- 0.46577 0.47048 0.47584 0.47656 0.47768 Eigenvalues --- 0.48556 0.48933 0.50371 0.50710 0.52592 Eigenvalues --- 0.53224 0.54665 0.56041 0.57342 0.61593 Eigenvalues --- 0.63765 0.65641 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.39312974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54731 0.45269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 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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 0.000018 0.000004 NO Predicted change in Energy=-3.698643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750654 -1.701247 2.561134 2 9 0 -3.564271 -1.136557 1.728031 3 9 0 -6.998703 -1.092964 -1.444073 4 8 0 -0.864838 0.296940 -1.249652 5 7 0 -2.136031 2.031914 0.742850 6 7 0 1.551059 -1.019858 0.226878 7 7 0 -1.834016 2.740201 -0.365492 8 7 0 -3.515843 3.729763 0.760037 9 7 0 8.659860 0.910542 -1.678147 10 6 0 -1.554994 -0.206812 -0.135057 11 6 0 -0.884040 -1.560002 0.254993 12 6 0 -1.434365 0.798745 1.032763 13 6 0 -3.029969 -0.450541 -0.476199 14 6 0 -0.801518 -2.504266 -0.945471 15 6 0 0.479773 -1.381620 0.865113 16 6 0 -3.962329 -0.899197 0.459714 17 6 0 -3.507842 -0.231890 -1.769787 18 6 0 2.651014 -0.965476 1.052711 19 6 0 -5.296969 -1.122624 0.166489 20 6 0 -4.838921 -0.442212 -2.115260 21 6 0 -3.140275 2.632362 1.397649 22 6 0 2.402191 -1.304163 2.359763 23 6 0 -5.712398 -0.884570 -1.134741 24 6 0 3.947891 -0.566656 0.487971 25 6 0 -2.691344 3.746105 -0.312055 26 6 0 5.110697 -0.517371 1.271344 27 6 0 4.034029 -0.224386 -0.869250 28 6 0 6.322846 -0.138514 0.720288 29 6 0 5.241318 0.155986 -1.432132 30 6 0 6.395157 0.201118 -0.638440 31 6 0 7.643587 0.592218 -1.211619 32 1 0 -1.525265 -2.012119 1.017880 33 1 0 -0.377234 1.029855 1.187191 34 1 0 -1.850597 0.392109 1.954382 35 1 0 -0.146629 -2.086558 -1.711584 36 1 0 -1.792514 -2.664856 -1.377642 37 1 0 -0.401235 -3.472211 -0.633134 38 1 0 -1.066730 1.250783 -1.305421 39 1 0 -2.801728 0.106023 -2.519872 40 1 0 -5.983992 -1.469818 0.928918 41 1 0 -5.197454 -0.269353 -3.123672 42 1 0 -3.552935 2.246175 2.319373 43 1 0 3.084805 -1.343953 3.196539 44 1 0 -2.712762 4.514239 -1.073029 45 1 0 5.075762 -0.777979 2.323893 46 1 0 3.135977 -0.261150 -1.475357 47 1 0 7.215819 -0.104265 1.335110 48 1 0 5.296897 0.418926 -2.483156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430747 0.000000 3 F 8.744383 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057232 3.612432 6.180054 2.931917 0.000000 6 N 2.560017 5.332324 8.711822 3.122603 4.813956 7 N 5.913722 4.733484 6.521540 2.773188 1.349557 8 N 7.137424 4.961898 6.344061 4.780267 2.187891 9 N 9.346041 12.853873 15.787952 9.554056 11.120700 10 C 3.849519 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655159 2.960624 6.377706 2.405325 1.448134 13 C 5.008270 2.369542 4.135255 2.417592 2.906509 14 C 3.917954 4.080570 6.375380 2.818384 5.020786 15 C 1.747005 4.142339 7.832193 3.016251 4.302277 16 C 5.222208 1.350340 3.589083 3.734585 3.465103 17 C 6.249054 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254206 9.968310 4.388140 5.656514 19 C 6.530151 2.332563 2.343221 4.864607 4.502758 20 C 7.395755 4.108252 2.353429 4.133879 4.647118 21 C 5.939125 3.807057 6.069671 4.200002 1.340823 22 C 1.710497 6.002154 10.143499 5.124928 5.859973 23 C 7.489827 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635125 11.128240 5.189171 6.620547 25 C 7.055226 5.363240 6.576580 4.013970 2.087977 26 C 4.698414 8.709020 12.423460 6.536477 7.700210 27 C 4.972847 8.081590 11.081788 4.941193 6.764570 28 C 6.072904 9.988330 13.529933 7.465459 8.732919 29 C 6.289797 9.444348 12.303582 6.110508 7.916750 30 C 6.761410 10.323747 13.480325 7.286307 8.834078 31 C 8.185730 11.715217 14.740778 8.513632 10.076389 32 H 2.767325 2.329908 6.071621 3.302971 4.099132 33 H 3.258645 3.891408 7.434632 2.590970 2.072421 34 H 3.393641 2.307538 6.344913 3.353597 2.058699 35 H 4.382887 4.941025 6.928904 2.531850 5.190740 36 H 4.786461 3.888448 5.438718 3.106315 5.164701 37 H 3.829689 4.586413 7.060101 3.847274 5.932811 38 H 5.193035 4.597710 6.379708 0.976569 2.439055 39 H 6.457729 4.491120 4.495499 2.324102 3.846760 40 H 6.933480 2.569960 2.608207 5.837237 5.206107 41 H 8.351487 5.192143 2.596899 4.754388 5.442255 42 H 5.844781 3.434049 6.098089 4.874764 2.130481 43 H 2.445334 6.812470 11.102946 6.169345 6.683876 44 H 7.989660 6.364158 7.067368 4.607780 3.129213 45 H 4.428912 8.667976 12.652647 7.015440 7.899693 46 H 4.904784 7.478058 10.168806 4.045852 6.162195 47 H 6.771399 10.836529 14.517369 8.493467 9.610990 48 H 7.113952 9.933475 12.431704 6.285172 8.261795 6 7 8 9 10 6 N 0.000000 7 N 5.093886 0.000000 8 N 6.965389 2.252685 0.000000 9 N 7.608589 10.732761 12.733440 0.000000 10 C 3.231038 2.969147 4.488066 10.390999 0.000000 11 C 2.494444 4.447381 5.929845 10.046226 1.559949 12 C 3.587412 2.425714 3.605246 10.452508 1.545800 13 C 4.669502 3.409310 4.386262 11.830018 1.533406 14 C 3.018690 5.376510 7.009953 10.085406 2.550058 15 C 1.298410 4.884404 6.488622 8.867695 2.553583 16 C 5.519620 4.296033 4.660130 12.929240 2.574570 17 C 5.495456 3.688775 4.700507 12.221560 2.546878 18 C 1.376538 5.988224 7.756355 6.861724 4.435861 19 C 6.849064 5.215022 5.202919 14.224258 3.864196 20 C 6.830163 4.713692 5.236720 13.573434 3.841978 21 C 6.059541 2.196954 1.323589 12.315372 3.594887 22 C 2.313969 6.459825 7.932381 7.769688 4.804958 23 C 7.391219 5.364006 5.450423 14.494121 4.329288 24 C 2.453237 6.715218 8.616296 5.392293 5.549721 25 C 6.403345 1.322766 1.352570 11.779493 4.116816 26 C 3.743585 7.843471 9.628955 4.830630 6.819520 27 C 2.828324 6.593671 8.677006 4.831220 5.637068 28 C 4.877517 8.717816 10.571894 3.509222 7.924434 29 C 4.213424 7.607644 9.709035 3.509459 6.928484 30 C 5.069994 8.616306 10.612963 2.590976 7.976509 31 C 6.464284 9.754728 11.758592 1.162664 9.295770 32 H 3.327767 4.959192 6.082606 10.933768 2.142261 33 H 2.973523 2.730992 4.162070 9.481217 2.159816 34 H 4.068069 3.300852 3.916559 11.132554 2.193591 35 H 2.788840 5.287423 7.161710 9.302579 2.828847 36 H 4.057090 5.499164 6.959215 11.051059 2.764492 37 H 3.250401 6.381109 7.969325 10.119487 3.498868 38 H 3.789006 1.921083 4.050878 9.739674 1.932029 39 H 5.268681 3.537896 4.939559 11.520579 2.709161 40 H 7.581049 6.051616 5.758118 15.063376 4.726864 41 H 7.571781 5.289394 5.822708 13.982377 4.712032 42 H 6.410636 3.226026 2.152659 12.919615 4.004140 43 H 3.358020 7.318687 8.674543 7.741224 5.824119 44 H 7.106065 2.102384 2.149528 11.945265 4.950610 45 H 4.108468 8.207034 9.827566 5.631446 7.095040 46 H 2.446468 5.911069 8.072860 5.650422 4.878992 47 H 5.844313 9.637559 11.410480 3.492106 8.893766 48 H 4.842075 7.792479 9.957124 3.492742 7.270043 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570427 3.635354 1.396259 3.628688 4.915856 18 C 3.672386 4.450078 5.905615 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832646 5.824594 20 C 4.744326 4.800107 2.441085 4.681997 6.168761 21 C 4.896139 2.530894 3.609400 6.111052 5.431426 22 C 3.910861 4.571905 6.187061 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174552 6.526060 24 C 4.938480 5.579409 7.045115 5.325972 3.582492 25 C 5.634063 3.474977 4.213485 6.560473 6.142903 26 C 6.169029 6.680338 8.326393 6.619389 4.728362 27 C 5.218736 5.879438 7.078539 5.346605 4.120673 28 C 7.360458 7.819874 9.434198 7.689480 5.975600 29 C 6.581111 7.145180 8.348406 6.620397 5.505805 30 C 7.542312 8.028168 9.449020 7.694511 6.305355 31 C 8.916470 9.353562 10.749558 8.998825 7.715510 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089947 2.829965 4.230686 3.124619 35 H 2.165285 4.185054 3.537849 1.091004 2.743845 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220059 2.409689 2.726980 3.781573 3.745989 39 H 3.762053 3.869207 2.130366 3.645983 4.943627 40 H 5.145077 5.084906 3.426300 5.607268 6.464681 41 H 5.629093 5.707681 3.426358 5.391071 7.026980 42 H 5.086418 2.870324 3.919311 6.387190 5.615914 43 H 4.944806 5.449402 7.188717 5.797076 3.496164 44 H 6.481070 4.457977 5.010576 7.275201 6.979243 45 H 6.356976 6.821644 8.581993 6.943430 4.859582 46 H 4.565267 5.319969 6.249246 4.562479 3.713310 47 H 8.300214 8.702444 10.410424 8.674027 6.872180 48 H 7.043976 7.603672 8.609329 6.935430 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814407 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149169 2.424695 0.000000 21 C 3.745318 4.286222 6.826599 4.501889 4.967789 22 C 6.654419 7.289132 1.372956 8.007526 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917257 7.797275 1.469653 9.267140 9.165171 25 C 4.877485 4.314638 7.252749 5.542816 5.040400 26 C 9.117254 9.143806 2.509709 10.483632 10.510453 27 C 8.134080 7.595449 2.481104 9.431178 8.962658 28 C 10.316557 10.141579 3.778455 11.674556 11.520313 29 C 9.455137 8.764261 3.760558 10.735265 10.121054 30 C 10.473497 9.976814 4.270777 11.794320 11.348981 31 C 11.820108 11.195762 5.699069 13.126228 12.557851 32 H 2.736681 3.856282 4.305575 3.967596 4.823017 33 H 4.135622 4.487363 3.629010 5.466149 5.742805 34 H 2.891524 4.123744 4.787541 4.167547 5.117436 35 H 4.547958 3.839392 4.089615 5.566177 4.988430 36 H 3.346868 3.002574 5.342232 4.128440 3.842502 37 H 4.527263 4.630623 4.294417 5.488913 5.574106 38 H 4.015296 2.893610 4.928915 5.068974 4.213252 39 H 3.351925 1.084164 6.606349 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917690 3.400460 1.084122 42 H 3.676860 4.781639 7.099867 4.361809 5.342954 43 H 7.572986 8.328510 2.219780 8.915398 9.581951 44 H 5.763333 4.862444 7.957144 6.323666 5.493014 45 H 9.229135 9.525475 2.744169 10.600317 10.868291 46 H 7.384954 6.650404 2.668780 8.634371 8.002578 47 H 11.240517 11.164837 4.653910 12.608433 12.543366 48 H 9.804651 8.857533 4.628133 11.028462 10.178984 21 22 23 24 25 21 C 0.000000 22 C 6.865918 0.000000 23 C 5.039606 8.845009 0.000000 24 C 7.829645 2.537068 9.800789 0.000000 25 C 2.089270 7.654275 5.589878 7.957348 0.000000 26 C 8.832628 3.023194 11.093398 1.402932 9.030848 27 C 8.048012 3.775624 9.772368 1.402361 7.829809 28 C 9.883686 4.406603 12.200198 2.424394 9.869732 29 C 9.186469 4.956929 11.007048 2.425275 8.778989 30 C 10.048934 5.215253 12.166261 2.801318 9.758993 31 C 11.281053 6.619915 13.437603 4.229629 10.842832 32 H 4.931906 4.210317 4.841201 5.685561 6.023754 33 H 3.201050 3.814154 6.125387 4.663096 3.870511 34 H 2.644231 4.596508 5.107455 6.057398 4.134354 35 H 6.395112 4.866672 5.723226 4.890117 6.515690 36 H 6.130189 5.780592 4.312065 6.390244 6.560777 37 H 6.992299 4.638649 5.929246 5.349208 7.579696 38 H 3.676267 5.656389 5.115769 5.627234 3.138914 39 H 4.673754 7.271880 3.372220 7.420039 4.258737 40 H 5.013414 8.508985 2.162167 9.982607 6.291852 41 H 5.752762 9.428335 2.144646 9.837159 5.505423 42 H 1.081205 6.933257 5.137680 8.217569 3.149054 43 H 7.602547 1.080620 9.816405 2.947109 8.460663 44 H 3.135041 8.473525 6.176469 8.521533 1.081467 45 H 8.943804 2.725094 11.329515 2.165031 9.367149 46 H 7.484512 4.041592 8.876847 2.146438 7.167219 47 H 10.711757 5.065637 13.185137 3.407463 10.755946 48 H 9.547032 5.899341 11.167896 3.408633 8.921647 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702489 5.026064 6.817196 6.260402 7.062932 34 H 7.053603 6.556050 8.283099 7.862538 8.645904 35 H 6.244972 4.653506 7.180737 5.842694 7.012849 36 H 7.699555 6.337426 8.754587 7.578583 8.706215 37 H 6.537546 5.502335 7.626175 6.755784 7.725562 38 H 6.922911 5.327675 7.787136 6.403601 7.564814 39 H 8.795931 7.039979 9.685881 8.116419 9.387838 40 H 11.140760 10.254036 12.380394 11.585568 12.589359 41 H 11.208731 9.502880 12.145388 10.583487 11.865342 42 H 9.153910 8.592614 10.284691 9.786806 10.578064 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592690 8.247139 10.320190 9.076934 10.086926 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383281 3.255802 0.000000 34 H 10.010152 2.600614 1.779354 0.000000 35 H 8.253077 3.058782 4.262406 4.742004 0.000000 36 H 9.983792 2.497201 4.715111 4.522255 1.776199 37 H 9.031799 2.474098 4.856209 4.871228 1.774236 38 H 8.735682 4.031688 2.595637 3.460937 3.485598 39 H 10.538146 4.316431 4.524815 4.583169 3.536989 40 H 13.947932 4.492466 6.144168 4.647935 6.436414 41 H 13.011172 5.802987 6.595908 6.117647 5.550411 42 H 11.856036 4.892689 3.584180 2.543370 6.828185 43 H 6.630469 5.142543 4.653833 5.377273 5.923116 44 H 11.074991 6.955243 4.764895 5.186570 7.110789 45 H 4.579412 6.841223 5.856238 7.034209 6.728359 46 H 4.595253 5.568599 4.593311 6.087346 3.763432 47 H 2.674679 8.952491 7.678709 9.101088 8.210814 48 H 2.674657 8.044198 6.785311 8.413034 6.041916 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982989 4.816796 0.000000 39 H 3.162431 4.703819 2.407401 0.000000 40 H 4.931209 6.133251 6.047595 4.950175 0.000000 41 H 4.514495 6.282102 4.762324 2.498997 4.299214 42 H 6.394156 7.165923 4.506790 5.344423 4.653172 43 H 6.815876 5.598960 6.650981 8.332530 9.348852 44 H 7.244242 8.325867 3.662455 4.640435 7.107579 45 H 8.027134 6.782358 7.417412 9.289691 11.168829 46 H 5.484284 4.850992 4.469627 6.040046 9.508693 47 H 9.750165 8.557836 8.798249 10.735751 13.276473 48 H 7.809713 7.143685 6.524936 8.104750 11.935998 41 42 43 44 45 41 H 0.000000 42 H 6.217641 0.000000 43 H 10.473569 7.597238 0.000000 44 H 5.767285 4.166342 9.282210 0.000000 45 H 11.639314 9.143300 2.246274 10.010383 0.000000 46 H 8.494885 8.088770 4.796008 7.561346 4.296996 47 H 13.190805 11.066138 4.697555 11.211889 2.451821 48 H 10.536384 10.233408 6.345079 9.105750 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866355481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3195 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1472 484. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000495 -0.000002886 -0.000001894 2 9 0.000000310 -0.000002238 -0.000000683 3 9 -0.000000100 0.000001162 -0.000000191 4 8 -0.000000182 0.000001341 0.000000566 5 7 0.000000024 -0.000000991 0.000002592 6 7 0.000000185 -0.000000184 -0.000001328 7 7 -0.000000251 0.000000293 0.000003557 8 7 -0.000000227 -0.000001063 0.000004811 9 7 -0.000000271 0.000002480 -0.000000044 10 6 -0.000000038 0.000000086 0.000000090 11 6 0.000000126 -0.000000404 -0.000001567 12 6 0.000000046 -0.000001250 0.000001220 13 6 -0.000000037 0.000000304 -0.000000013 14 6 0.000000032 0.000001001 -0.000002652 15 6 0.000000142 -0.000000985 -0.000001501 16 6 0.000000099 -0.000000802 -0.000000414 17 6 -0.000000249 0.000001769 0.000000303 18 6 0.000000210 -0.000001039 -0.000001257 19 6 0.000000104 -0.000000569 -0.000000445 20 6 -0.000000229 0.000002077 0.000000270 21 6 0.000000005 -0.000001875 0.000003579 22 6 0.000000397 -0.000002543 -0.000001761 23 6 -0.000000135 0.000000891 -0.000000136 24 6 0.000000085 -0.000000316 -0.000001054 25 6 -0.000000198 0.000000067 0.000004741 26 6 0.000000211 -0.000001137 -0.000001174 27 6 -0.000000122 0.000001235 -0.000000687 28 6 0.000000098 -0.000000437 -0.000000875 29 6 -0.000000217 0.000001957 -0.000000445 30 6 -0.000000068 0.000001140 -0.000000533 31 6 -0.000000244 0.000001846 -0.000000224 32 1 0.000000276 -0.000001277 -0.000001976 33 1 0.000000089 -0.000001407 0.000001331 34 1 0.000000242 -0.000002375 0.000000800 35 1 -0.000000093 0.000001925 -0.000002255 36 1 -0.000000014 0.000001439 -0.000002685 37 1 0.000000138 0.000000673 -0.000003793 38 1 -0.000000259 0.000001411 0.000001680 39 1 -0.000000352 0.000002670 0.000000621 40 1 0.000000215 -0.000001480 -0.000000762 41 1 -0.000000415 0.000003197 0.000000499 42 1 0.000000142 -0.000002910 0.000003180 43 1 0.000000489 -0.000003458 -0.000001876 44 1 -0.000000451 0.000001034 0.000005625 45 1 0.000000367 -0.000002332 -0.000001480 46 1 -0.000000183 0.000001865 -0.000000622 47 1 0.000000180 -0.000001065 -0.000000991 48 1 -0.000000368 0.000003165 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 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 74 82 DE= -2.55D-11 DEPred=-3.70D-12 R= 6.89D+00 Trust test= 6.89D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00044 0.00194 0.00291 0.00335 0.00466 Eigenvalues --- 0.00542 0.00995 0.01239 0.01482 0.01583 Eigenvalues --- 0.01629 0.01793 0.01884 0.01954 0.02071 Eigenvalues --- 0.02123 0.02138 0.02151 0.02171 0.02183 Eigenvalues --- 0.02198 0.02206 0.02224 0.02238 0.02247 Eigenvalues --- 0.02268 0.02277 0.02289 0.02299 0.02471 Eigenvalues --- 0.02519 0.02853 0.02988 0.03787 0.04783 Eigenvalues --- 0.04901 0.04974 0.05447 0.05460 0.05622 Eigenvalues --- 0.05698 0.05911 0.06287 0.06583 0.07096 Eigenvalues --- 0.07249 0.08141 0.08964 0.09243 0.12155 Eigenvalues --- 0.12929 0.14315 0.15000 0.15227 0.15940 Eigenvalues --- 0.15977 0.16000 0.16005 0.16007 0.16018 Eigenvalues --- 0.16050 0.16109 0.16159 0.16641 0.16875 Eigenvalues --- 0.17614 0.18423 0.20291 0.21005 0.21666 Eigenvalues --- 0.22453 0.22741 0.23282 0.23593 0.23727 Eigenvalues --- 0.24174 0.24319 0.24548 0.24681 0.24966 Eigenvalues --- 0.24994 0.25092 0.25935 0.26537 0.26751 Eigenvalues --- 0.28076 0.28261 0.29395 0.30194 0.30882 Eigenvalues --- 0.32079 0.33067 0.34000 0.34425 0.34454 Eigenvalues --- 0.34532 0.34575 0.34830 0.35265 0.35313 Eigenvalues --- 0.35404 0.35443 0.35462 0.35526 0.35566 Eigenvalues --- 0.35604 0.35642 0.35871 0.35969 0.36554 Eigenvalues --- 0.36749 0.41137 0.42217 0.42597 0.42816 Eigenvalues --- 0.42979 0.43778 0.45097 0.45511 0.46108 Eigenvalues --- 0.46489 0.47044 0.47430 0.47633 0.47739 Eigenvalues --- 0.48462 0.48913 0.49717 0.50505 0.52598 Eigenvalues --- 0.53214 0.54438 0.56030 0.57335 0.61622 Eigenvalues --- 0.63639 0.65708 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.24657526D-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: 1.03748 -0.03748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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0.00000 -0.73055 D7 1.39071 0.00000 -0.00000 0.00000 0.00000 1.39071 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00001 -0.00001 -0.98475 D11 1.10158 -0.00000 0.00000 -0.00001 -0.00001 1.10157 D12 -3.12222 -0.00000 0.00000 -0.00001 -0.00001 -3.12223 D13 2.11196 -0.00000 0.00000 -0.00001 -0.00001 2.11195 D14 -2.08490 -0.00000 0.00000 -0.00001 -0.00001 -2.08491 D15 -0.02552 -0.00000 0.00000 -0.00001 -0.00001 -0.02552 D16 -0.00527 0.00000 0.00000 -0.00000 -0.00000 -0.00527 D17 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D18 -3.10571 0.00000 -0.00000 0.00000 0.00000 -3.10571 D19 0.04327 -0.00000 -0.00000 0.00000 0.00000 0.04327 D20 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D21 -3.12409 0.00000 0.00000 0.00000 0.00000 -3.12409 D22 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D23 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D24 0.00515 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D87 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D88 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D89 -3.11937 0.00000 0.00000 0.00000 0.00000 -3.11937 D90 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02247 D91 0.02103 -0.00000 0.00000 -0.00000 -0.00000 0.02103 D92 -3.12032 -0.00000 0.00000 -0.00000 -0.00000 -3.12032 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.235399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701213 2.561145 2 9 0 -3.564279 -1.136574 1.728022 3 9 0 -6.998690 -1.092980 -1.444103 4 8 0 -0.864834 0.296958 -1.249634 5 7 0 -2.136050 2.031916 0.742867 6 7 0 1.551063 -1.019853 0.226881 7 7 0 -1.834025 2.740211 -0.365467 8 7 0 -3.515874 3.729754 0.760046 9 7 0 8.659870 0.910495 -1.678173 10 6 0 -1.554996 -0.206803 -0.135047 11 6 0 -0.884037 -1.559992 0.255000 12 6 0 -1.434380 0.798748 1.032779 13 6 0 -3.029967 -0.450539 -0.476200 14 6 0 -0.801511 -2.504253 -0.945465 15 6 0 0.479776 -1.381605 0.865120 16 6 0 -3.962330 -0.899207 0.459705 17 6 0 -3.507833 -0.231881 -1.769789 18 6 0 2.651018 -0.965463 1.052713 19 6 0 -5.296966 -1.122641 0.166469 20 6 0 -4.838909 -0.442208 -2.115272 21 6 0 -3.140307 2.632352 1.397656 22 6 0 2.402194 -1.304134 2.359770 23 6 0 -5.712390 -0.884580 -1.134762 24 6 0 3.947897 -0.566654 0.487968 25 6 0 -2.691360 3.746110 -0.312034 26 6 0 5.110703 -0.517364 1.271339 27 6 0 4.034035 -0.224404 -0.869257 28 6 0 6.322853 -0.138519 0.720278 29 6 0 5.241325 0.155957 -1.432145 30 6 0 6.395164 0.201094 -0.638455 31 6 0 7.643596 0.592182 -1.211640 32 1 0 -1.525259 -2.012113 1.017886 33 1 0 -0.377252 1.029863 1.187217 34 1 0 -1.850618 0.392106 1.954393 35 1 0 -0.146625 -2.086540 -1.711578 36 1 0 -1.792507 -2.664846 -1.377636 37 1 0 -0.401223 -3.472197 -0.633131 38 1 0 -1.066729 1.250800 -1.305399 39 1 0 -2.801716 0.106043 -2.519867 40 1 0 -5.983992 -1.469845 0.928891 41 1 0 -5.197437 -0.269344 -3.123684 42 1 0 -3.552976 2.246156 2.319372 43 1 0 3.084808 -1.343916 3.196546 44 1 0 -2.712774 4.514249 -1.073004 45 1 0 5.075768 -0.777957 2.323892 46 1 0 3.135982 -0.261173 -1.475364 47 1 0 7.215827 -0.104265 1.335099 48 1 0 5.296904 0.418882 -2.483173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596143 4.267136 6.292371 0.000000 5 N 5.057218 3.612436 6.180055 2.931916 0.000000 6 N 2.560017 5.332332 8.711821 3.122602 4.813972 7 N 5.913703 4.733491 6.521548 2.773188 1.349557 8 N 7.137412 4.961902 6.344056 4.780264 2.187891 9 N 9.346041 12.853889 15.787945 9.554060 11.120742 10 C 3.849512 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655146 2.960625 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917961 4.080560 6.375372 2.818388 5.020785 15 C 1.747005 4.142344 7.832195 3.016245 4.302280 16 C 5.222213 1.350340 3.589083 3.734585 3.465106 17 C 6.249053 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254217 9.968311 4.388134 5.656527 19 C 6.530158 2.332563 2.343221 4.864607 4.502761 20 C 7.395756 4.108252 2.353429 4.133880 4.647116 21 C 5.939116 3.807059 6.069664 4.199999 1.340823 22 C 1.710497 6.002165 10.143504 5.124916 5.859971 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635137 11.128238 5.189168 6.620570 25 C 7.055208 5.363247 6.576584 4.013968 2.087977 26 C 4.698415 8.709035 12.423460 6.536472 7.700229 27 C 4.972846 8.081602 11.081783 4.941197 6.764604 28 C 6.072905 9.988345 13.529932 7.465457 8.732945 29 C 6.289797 9.444361 12.303576 6.110514 7.916790 30 C 6.761411 10.323762 13.480320 7.286309 8.834114 31 C 8.185730 11.715232 14.740772 8.513635 10.076428 32 H 2.767327 2.329906 6.071626 3.302971 4.099130 33 H 3.258624 3.891409 7.434632 2.590971 2.072421 34 H 3.393635 2.307540 6.344912 3.353597 2.058699 35 H 4.382893 4.941017 6.928890 2.531853 5.190741 36 H 4.786467 3.888432 5.438707 3.106323 5.164700 37 H 3.829701 4.586404 7.060094 3.847277 5.932811 38 H 5.193018 4.597712 6.379711 0.976569 2.439053 39 H 6.457725 4.491120 4.495499 2.324103 3.846756 40 H 6.933490 2.569960 2.608207 5.837238 5.206111 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844778 3.434048 6.098075 4.874761 2.130481 43 H 2.445334 6.812482 11.102951 6.169332 6.683871 44 H 7.989640 6.364166 7.067376 4.607779 3.129213 45 H 4.428913 8.667991 12.652651 7.015432 7.899705 46 H 4.904783 7.478068 10.168799 4.045862 6.162234 47 H 6.771400 10.836546 14.517370 8.493463 9.611014 48 H 7.113952 9.933487 12.431695 6.285181 8.261841 6 7 8 9 10 6 N 0.000000 7 N 5.093896 0.000000 8 N 6.965406 2.252685 0.000000 9 N 7.608588 10.732795 12.733494 0.000000 10 C 3.231043 2.969149 4.488064 10.391009 0.000000 11 C 2.494444 4.447382 5.929844 10.046224 1.559949 12 C 3.587430 2.425713 3.605245 10.452542 1.545800 13 C 4.669505 3.409315 4.386258 11.830023 1.533406 14 C 3.018683 5.376513 7.009949 10.085390 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519625 4.296040 4.660130 12.929248 2.574570 17 C 5.495455 3.688779 4.700498 12.221555 2.546878 18 C 1.376538 5.988227 7.756370 6.861724 4.435864 19 C 6.849067 5.215031 5.202919 14.224262 3.864196 20 C 6.830160 4.713697 5.236711 13.573426 3.841978 21 C 6.059560 2.196954 1.323589 12.315425 3.594884 22 C 2.313969 6.459814 7.932382 7.769689 4.804955 23 C 7.391218 5.364013 5.450418 14.494117 4.329288 24 C 2.453236 6.715231 8.616323 5.392293 5.549727 25 C 6.403357 1.322766 1.352570 11.779536 4.116815 26 C 3.743585 7.843480 9.628980 4.830631 6.819524 27 C 2.828323 6.593700 8.677046 4.831220 5.637078 28 C 4.877517 8.717832 10.571928 3.509223 7.924440 29 C 4.213423 7.607678 9.709082 3.509459 6.928495 30 C 5.069994 8.616333 10.613007 2.590976 7.976518 31 C 6.464284 9.754760 11.758642 1.162664 9.295780 32 H 3.327766 4.959192 6.082604 10.933766 2.142261 33 H 2.973546 2.730990 4.162071 9.481259 2.159816 34 H 4.068090 3.300852 3.916560 11.132592 2.193591 35 H 2.788833 5.287425 7.161707 9.302563 2.828846 36 H 4.057085 5.499169 6.959209 11.051044 2.764492 37 H 3.250390 6.381112 7.969322 10.119462 3.498868 38 H 3.789008 1.921083 4.050875 9.739686 1.932029 39 H 5.268677 3.537897 4.939548 11.520571 2.709161 40 H 7.581053 6.051625 5.758120 15.063383 4.726864 41 H 7.571777 5.289398 5.822697 13.982363 4.712032 42 H 6.410659 3.226026 2.152659 12.919673 4.004136 43 H 3.358020 7.318671 8.674541 7.741226 5.824115 44 H 7.106074 2.102384 2.149528 11.945304 4.950611 45 H 4.108468 8.207033 9.827583 5.631446 7.095042 46 H 2.446467 5.911104 8.072902 5.650422 4.879004 47 H 5.844313 9.637571 11.410512 3.492107 8.893771 48 H 4.842074 7.792522 9.957178 3.492742 7.270056 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066589 0.000000 15 C 1.504677 2.906208 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813325 4.486577 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450092 5.905617 4.275576 2.218706 19 C 4.435432 4.400205 2.450312 4.832636 5.824597 20 C 4.744327 4.800105 2.441085 4.681993 6.168760 21 C 4.896138 2.530894 3.609394 6.111048 5.431431 22 C 3.910861 4.571906 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174544 6.526061 24 C 4.938479 5.579431 7.045118 5.325964 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680357 8.326396 6.619383 4.728363 27 C 5.218734 5.879469 7.078542 5.346591 4.120672 28 C 7.360457 7.819898 9.434202 7.689471 5.975600 29 C 6.581110 7.145214 8.348410 6.620381 5.505804 30 C 7.542311 8.028199 9.449024 7.694498 6.305354 31 C 8.916469 9.353595 10.749562 8.998811 7.715510 32 H 1.094338 2.812369 2.633430 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149495 2.579422 34 H 2.762770 1.089947 2.829964 4.230685 3.124628 35 H 2.165285 4.185057 3.537842 1.091004 2.743844 36 H 2.170604 4.234955 2.692035 1.092993 3.440920 37 H 2.162965 4.699324 4.008159 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869205 2.130365 3.645985 4.943624 40 H 5.145075 5.084907 3.426300 5.607256 6.464685 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919301 6.387183 5.615922 43 H 4.944806 5.449400 7.188717 5.797078 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356977 6.821657 8.581996 6.943429 4.859583 46 H 4.565265 5.320003 6.249249 4.562462 3.713309 47 H 8.300214 8.702466 10.410427 8.674020 6.872180 48 H 7.043974 7.603710 8.609333 6.935412 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640212 6.814404 0.000000 19 C 1.384617 2.782722 7.998787 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286212 6.826617 4.501886 4.967779 22 C 6.654425 7.289129 1.372956 8.007533 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917264 7.797272 1.469653 9.267145 9.165168 25 C 4.877490 4.314636 7.252755 5.542822 5.040401 26 C 9.117263 9.143803 2.509709 10.483639 10.510450 27 C 8.134086 7.595446 2.481104 9.431180 8.962652 28 C 10.316566 10.141575 3.778455 11.674562 11.520308 29 C 9.455143 8.764257 3.760558 10.735268 10.121047 30 C 10.473504 9.976810 4.270777 11.794325 11.348975 31 C 11.820116 11.195758 5.699070 13.126232 12.557844 32 H 2.736684 3.856288 4.305575 3.967600 4.823023 33 H 4.135622 4.487362 3.629026 5.466150 5.742805 34 H 2.891523 4.123742 4.787561 4.167547 5.117434 35 H 4.547948 3.839385 4.089611 5.566164 4.988419 36 H 3.346854 3.002574 5.342229 4.128425 3.842498 37 H 4.527256 4.630623 4.294410 5.488905 5.574104 38 H 4.015299 2.893612 4.928910 5.068977 4.213254 39 H 3.351924 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650614 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676852 4.781625 7.099892 4.361798 5.342939 43 H 7.572992 8.328507 2.219779 8.915406 9.581950 44 H 5.763340 4.862445 7.957146 6.323675 5.493017 45 H 9.229144 9.525473 2.744170 10.600325 10.868289 46 H 7.384958 6.650401 2.668780 8.634371 8.002571 47 H 11.240526 11.164833 4.653911 12.608441 12.543361 48 H 9.804657 8.857529 4.628133 11.028463 10.178975 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829675 2.537068 9.800789 0.000000 25 C 2.089270 7.654266 5.589882 7.957366 0.000000 26 C 8.832657 3.023195 11.093399 1.402932 9.030862 27 C 8.048052 3.775624 9.772365 1.402361 7.829841 28 C 9.883722 4.406604 12.200199 2.424394 9.869754 29 C 9.186516 4.956930 11.007044 2.425275 8.779029 30 C 10.048979 5.215254 12.166259 2.801318 9.759027 31 C 11.281103 6.619915 13.437600 4.229629 10.842872 32 H 4.931903 4.210318 4.841207 5.685561 6.023754 33 H 3.201052 3.814150 6.125388 4.663124 3.870510 34 H 2.644231 4.596517 5.107454 6.057425 4.134354 35 H 6.395109 4.866673 5.723213 4.890108 6.515689 36 H 6.130182 5.780593 4.312055 6.390236 6.560778 37 H 6.992296 4.638653 5.929240 5.349195 7.579696 38 H 3.676264 5.656375 5.115773 5.627235 3.138912 39 H 4.673743 7.271873 3.372220 7.420032 4.258731 40 H 5.013413 8.508995 2.162167 9.982614 6.291860 41 H 5.752751 9.428333 2.144646 9.837152 5.505422 42 H 1.081205 6.933271 5.137666 8.217605 3.149054 43 H 7.602550 1.080620 9.816410 2.947109 8.460651 44 H 3.135040 8.473513 6.176476 8.521546 1.081467 45 H 8.943825 2.725095 11.329519 2.165031 9.367153 46 H 7.484553 4.041591 8.876842 2.146438 7.167257 47 H 10.711792 5.065639 13.185139 3.407463 10.755965 48 H 9.547085 5.899341 11.167890 3.408633 8.921696 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137017 8.074144 7.515973 8.388973 33 H 5.702511 5.026104 6.817225 6.260446 7.062970 34 H 7.053629 6.556083 8.283129 7.862574 8.645939 35 H 6.244966 4.653491 7.180728 5.842678 7.012836 36 H 7.699549 6.337413 8.754578 7.578568 8.706203 37 H 6.537536 5.502312 7.626161 6.755759 7.725541 38 H 6.922908 5.327686 7.787137 6.403616 7.564823 39 H 8.795923 7.039972 9.685872 8.116413 9.387830 40 H 11.140770 10.254040 12.380403 11.585572 12.589365 41 H 11.208724 9.502870 12.145380 10.583475 11.865331 42 H 9.153947 8.592658 10.284735 9.786856 10.578115 43 H 2.914423 4.322626 4.250862 5.322121 5.296484 44 H 9.592698 8.247168 10.320207 9.076970 10.086956 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383321 3.255797 0.000000 34 H 10.010189 2.600609 1.779354 0.000000 35 H 8.253062 3.058782 4.262414 4.742006 0.000000 36 H 9.983778 2.497201 4.715113 4.522250 1.776199 37 H 9.031775 2.474098 4.856211 4.871228 1.774236 38 H 8.735693 4.031688 2.595636 3.460936 3.485601 39 H 10.538138 4.316437 4.524814 4.583167 3.536985 40 H 13.947939 4.492468 6.144169 4.647935 6.436401 41 H 13.011160 5.802994 6.595907 6.117645 5.550401 42 H 11.856092 4.892684 3.584183 2.543371 6.828180 43 H 6.630470 5.142545 4.653825 5.377280 5.923118 44 H 11.075027 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841224 5.856250 7.034230 6.728357 46 H 4.595253 5.568596 4.593356 6.087379 3.763412 47 H 2.674679 8.952491 7.678734 9.101117 8.210807 48 H 2.674657 8.044195 6.785360 8.413072 6.041896 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982996 4.816798 0.000000 39 H 3.162439 4.703822 2.407402 0.000000 40 H 4.931191 6.133241 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394143 7.165918 4.506787 5.344410 4.653164 43 H 6.815879 5.598966 6.650964 8.332522 9.348863 44 H 7.244246 8.325868 3.662454 4.640432 7.107590 45 H 8.027133 6.782355 7.417403 9.289683 11.168842 46 H 5.484269 4.850964 4.469646 6.040042 9.508694 47 H 9.750158 8.557824 8.798247 10.735742 13.276484 48 H 7.809695 7.143655 6.524957 8.104744 11.936000 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473567 7.597251 0.000000 44 H 5.767287 4.166342 9.282193 0.000000 45 H 11.639309 9.143331 2.246276 10.010381 0.000000 46 H 8.494875 8.088812 4.796008 7.561382 4.296996 47 H 13.190797 11.066182 4.697556 11.211902 2.451821 48 H 10.536371 10.233463 6.345080 9.105798 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3861832574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000420 -0.000002889 -0.000001961 2 9 0.000000295 -0.000002212 -0.000000737 3 9 -0.000000162 0.000001166 -0.000000199 4 8 -0.000000226 0.000001354 0.000000516 5 7 -0.000000080 -0.000001019 0.000002828 6 7 0.000000029 -0.000000165 -0.000001235 7 7 -0.000000242 0.000000298 0.000003437 8 7 -0.000000072 -0.000001121 0.000004852 9 7 -0.000000324 0.000002465 0.000000007 10 6 0.000000027 -0.000000035 0.000000112 11 6 0.000000133 -0.000000341 -0.000001524 12 6 0.000000077 -0.000001355 0.000001223 13 6 -0.000000022 0.000000336 0.000000019 14 6 0.000000039 0.000001012 -0.000002630 15 6 0.000000243 -0.000000995 -0.000001560 16 6 0.000000138 -0.000000820 -0.000000331 17 6 -0.000000218 0.000001758 0.000000312 18 6 0.000000194 -0.000001038 -0.000001430 19 6 0.000000066 -0.000000552 -0.000000475 20 6 -0.000000286 0.000002069 0.000000238 21 6 0.000000015 -0.000001840 0.000003541 22 6 0.000000432 -0.000002582 -0.000001682 23 6 -0.000000047 0.000000903 -0.000000106 24 6 0.000000113 -0.000000312 -0.000001079 25 6 -0.000000364 0.000000215 0.000004690 26 6 0.000000152 -0.000001158 -0.000001161 27 6 -0.000000104 0.000001232 -0.000000664 28 6 0.000000120 -0.000000431 -0.000000830 29 6 -0.000000306 0.000001965 -0.000000492 30 6 -0.000000190 0.000001108 -0.000000476 31 6 -0.000000024 0.000001923 -0.000000359 32 1 0.000000268 -0.000001290 -0.000001996 33 1 0.000000081 -0.000001385 0.000001332 34 1 0.000000243 -0.000002359 0.000000802 35 1 -0.000000102 0.000001913 -0.000002252 36 1 -0.000000015 0.000001424 -0.000002695 37 1 0.000000141 0.000000677 -0.000003803 38 1 -0.000000254 0.000001389 0.000001678 39 1 -0.000000347 0.000002661 0.000000588 40 1 0.000000224 -0.000001469 -0.000000753 41 1 -0.000000401 0.000003197 0.000000499 42 1 0.000000191 -0.000002891 0.000003134 43 1 0.000000570 -0.000003465 -0.000001803 44 1 -0.000000450 0.000001013 0.000005620 45 1 0.000000338 -0.000002353 -0.000001466 46 1 -0.000000160 0.000001890 -0.000000615 47 1 0.000000208 -0.000001066 -0.000000980 48 1 -0.000000360 0.000003174 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 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 74 83 DE= 4.00D-11 DEPred=-3.24D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00057 0.00174 0.00274 0.00326 0.00457 Eigenvalues --- 0.00546 0.00994 0.01240 0.01482 0.01578 Eigenvalues --- 0.01625 0.01786 0.01897 0.01943 0.02071 Eigenvalues --- 0.02119 0.02137 0.02151 0.02171 0.02185 Eigenvalues --- 0.02198 0.02206 0.02221 0.02238 0.02248 Eigenvalues --- 0.02268 0.02277 0.02289 0.02300 0.02476 Eigenvalues --- 0.02520 0.02858 0.02957 0.03814 0.04775 Eigenvalues --- 0.04900 0.04972 0.05411 0.05465 0.05619 Eigenvalues --- 0.05699 0.05902 0.06281 0.06602 0.07131 Eigenvalues --- 0.07244 0.08148 0.08928 0.09271 0.12152 Eigenvalues --- 0.12916 0.14143 0.14691 0.15292 0.15921 Eigenvalues --- 0.15999 0.16004 0.16006 0.16011 0.16032 Eigenvalues --- 0.16059 0.16113 0.16156 0.16603 0.16873 Eigenvalues --- 0.17682 0.18367 0.20093 0.21599 0.21666 Eigenvalues --- 0.22446 0.22795 0.23280 0.23485 0.23931 Eigenvalues --- 0.24135 0.24250 0.24606 0.24691 0.24956 Eigenvalues --- 0.25000 0.25070 0.25926 0.26597 0.26764 Eigenvalues --- 0.27918 0.28220 0.29417 0.30192 0.31007 Eigenvalues --- 0.32113 0.33063 0.34003 0.34435 0.34469 Eigenvalues --- 0.34530 0.34555 0.34817 0.35249 0.35330 Eigenvalues --- 0.35404 0.35443 0.35465 0.35519 0.35569 Eigenvalues --- 0.35609 0.35655 0.35871 0.35975 0.36535 Eigenvalues --- 0.36592 0.41106 0.42181 0.42534 0.42806 Eigenvalues --- 0.43018 0.43660 0.45199 0.45537 0.46090 Eigenvalues --- 0.46517 0.47032 0.47558 0.47639 0.47734 Eigenvalues --- 0.48549 0.48908 0.49999 0.50343 0.52523 Eigenvalues --- 0.53220 0.54504 0.56056 0.57350 0.61591 Eigenvalues --- 0.63757 0.65653 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.82006172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21842 0.78158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 -0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 -0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 0.00000 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1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21245 0.00000 -0.00000 0.00000 0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07367 0.00000 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3.14043 D116 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 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=-6.329425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701226 2.561142 2 9 0 -3.564276 -1.136565 1.728027 3 9 0 -6.998695 -1.092974 -1.444091 4 8 0 -0.864835 0.296949 -1.249641 5 7 0 -2.136041 2.031915 0.742859 6 7 0 1.551061 -1.019855 0.226881 7 7 0 -1.834019 2.740207 -0.365478 8 7 0 -3.515861 3.729758 0.760037 9 7 0 8.659864 0.910518 -1.678163 10 6 0 -1.554995 -0.206807 -0.135050 11 6 0 -0.884039 -1.559996 0.254999 12 6 0 -1.434374 0.798748 1.032772 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801515 -2.504260 -0.945465 15 6 0 0.479774 -1.381611 0.865119 16 6 0 -3.962329 -0.899202 0.459709 17 6 0 -3.507836 -0.231886 -1.769788 18 6 0 2.651016 -0.965469 1.052713 19 6 0 -5.296967 -1.122633 0.166477 20 6 0 -4.838913 -0.442211 -2.115267 21 6 0 -3.140295 2.632357 1.397650 22 6 0 2.402194 -1.304146 2.359768 23 6 0 -5.712393 -0.884576 -1.134754 24 6 0 3.947894 -0.566655 0.487969 25 6 0 -2.691352 3.746108 -0.312046 26 6 0 5.110702 -0.517376 1.271339 27 6 0 4.034030 -0.224388 -0.869252 28 6 0 6.322852 -0.138525 0.720279 29 6 0 5.241320 0.155978 -1.432138 30 6 0 6.395160 0.201105 -0.638449 31 6 0 7.643591 0.592200 -1.211632 32 1 0 -1.525262 -2.012115 1.017886 33 1 0 -0.377244 1.029860 1.187206 34 1 0 -1.850609 0.392108 1.954388 35 1 0 -0.146627 -2.086550 -1.711578 36 1 0 -1.792511 -2.664852 -1.377635 37 1 0 -0.401228 -3.472204 -0.633128 38 1 0 -1.066728 1.250792 -1.305408 39 1 0 -2.801720 0.106033 -2.519869 40 1 0 -5.983992 -1.469832 0.928903 41 1 0 -5.197443 -0.269350 -3.123680 42 1 0 -3.552961 2.246164 2.319369 43 1 0 3.084807 -1.343930 3.196544 44 1 0 -2.712767 4.514244 -1.073018 45 1 0 5.075769 -0.777983 2.323888 46 1 0 3.135976 -0.261149 -1.475357 47 1 0 7.215827 -0.104279 1.335099 48 1 0 5.296896 0.418917 -2.483162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596149 4.267136 6.292371 0.000000 5 N 5.057225 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332329 8.711821 3.122602 4.813965 7 N 5.913711 4.733489 6.521546 2.773188 1.349557 8 N 7.137418 4.961899 6.344056 4.780264 2.187891 9 N 9.346041 12.853882 15.787946 9.554056 11.120722 10 C 3.849515 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655152 2.960625 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906508 14 C 3.917958 4.080564 6.375375 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968310 4.388136 5.656522 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647117 21 C 5.939121 3.807057 6.069665 4.200000 1.340823 22 C 1.710497 6.002162 10.143502 5.124921 5.859972 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635133 11.128238 5.189168 6.620560 25 C 7.055216 5.363244 6.576583 4.013969 2.087977 26 C 4.698414 8.709031 12.423461 6.536475 7.700225 27 C 4.972846 8.081596 11.081783 4.941191 6.764583 28 C 6.072905 9.988340 13.529933 7.465458 8.732937 29 C 6.289797 9.444354 12.303576 6.110507 7.916767 30 C 6.761410 10.323756 13.480321 7.286307 8.834097 31 C 8.185730 11.715226 14.740773 8.513632 10.076409 32 H 2.767326 2.329907 6.071624 3.302971 4.099131 33 H 3.258633 3.891408 7.434632 2.590971 2.072421 34 H 3.393639 2.307539 6.344913 3.353597 2.058699 35 H 4.382891 4.941020 6.928894 2.531852 5.190740 36 H 4.786464 3.888438 5.438710 3.106321 5.164701 37 H 3.829696 4.586408 7.060096 3.847276 5.932811 38 H 5.193025 4.597711 6.379710 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846758 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442253 42 H 5.844781 3.434046 6.098078 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169337 6.683873 44 H 7.989649 6.364162 7.067373 4.607779 3.129213 45 H 4.428913 8.667988 12.652651 7.015438 7.899708 46 H 4.904783 7.478061 10.168799 4.045851 6.162206 47 H 6.771399 10.836541 14.517370 8.493466 9.611010 48 H 7.113952 9.933480 12.431695 6.285172 8.261812 6 7 8 9 10 6 N 0.000000 7 N 5.093891 0.000000 8 N 6.965399 2.252685 0.000000 9 N 7.608588 10.732776 12.733468 0.000000 10 C 3.231041 2.969149 4.488064 10.391004 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587422 2.425713 3.605245 10.452526 1.545800 13 C 4.669504 3.409313 4.386258 11.830019 1.533406 14 C 3.018686 5.376512 7.009950 10.085398 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519623 4.296037 4.660129 12.929244 2.574570 17 C 5.495455 3.688778 4.700500 12.221555 2.546878 18 C 1.376538 5.988225 7.756364 6.861724 4.435863 19 C 6.849066 5.215028 5.202917 14.224259 3.864196 20 C 6.830161 4.713696 5.236713 13.573427 3.841978 21 C 6.059552 2.196954 1.323589 12.315401 3.594885 22 C 2.313969 6.459818 7.932383 7.769689 4.804957 23 C 7.391218 5.364012 5.450418 14.494117 4.329288 24 C 2.453236 6.715224 8.616312 5.392293 5.549724 25 C 6.403352 1.322766 1.352570 11.779514 4.116815 26 C 3.743585 7.843479 9.628975 4.830630 6.819524 27 C 2.828324 6.593680 8.677022 4.831220 5.637071 28 C 4.877517 8.717827 10.571919 3.509223 7.924438 29 C 4.213423 7.607655 9.709055 3.509459 6.928488 30 C 5.069994 8.616318 10.612987 2.590976 7.976513 31 C 6.464284 9.754743 11.758619 1.162664 9.295775 32 H 3.327766 4.959192 6.082604 10.933767 2.142261 33 H 2.973536 2.730990 4.162071 9.481240 2.159816 34 H 4.068081 3.300852 3.916560 11.132575 2.193591 35 H 2.788836 5.287425 7.161708 9.302571 2.828847 36 H 4.057087 5.499168 6.959211 11.051051 2.764492 37 H 3.250395 6.381111 7.969323 10.119474 3.498868 38 H 3.789006 1.921084 4.050876 9.739678 1.932029 39 H 5.268677 3.537898 4.939551 11.520572 2.709161 40 H 7.581052 6.051622 5.758118 15.063379 4.726864 41 H 7.571778 5.289398 5.822700 13.982366 4.712032 42 H 6.410650 3.226026 2.152659 12.919648 4.004137 43 H 3.358020 7.318677 8.674543 7.741225 5.824117 44 H 7.106070 2.102384 2.149528 11.945282 4.950610 45 H 4.108468 8.207041 9.827587 5.631446 7.095044 46 H 2.446468 5.911076 8.072872 5.650422 4.878994 47 H 5.844313 9.637571 11.410507 3.492106 8.893771 48 H 4.842074 7.792492 9.957144 3.492742 7.270046 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486576 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450086 5.905616 4.275577 2.218706 19 C 4.435433 4.400205 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571906 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526060 24 C 4.938479 5.579422 7.045116 5.325968 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680353 8.326396 6.619384 4.728363 27 C 5.218735 5.879451 7.078538 5.346599 4.120673 28 C 7.360457 7.819890 9.434201 7.689474 5.975600 29 C 6.581110 7.145195 8.348405 6.620390 5.505804 30 C 7.542311 8.028185 9.449021 7.694504 6.305354 31 C 8.916469 9.353580 10.749559 8.998818 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745984 39 H 3.762054 3.869206 2.130366 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919303 6.387185 5.615920 43 H 4.944806 5.449401 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821658 8.581997 6.943426 4.859583 46 H 4.565266 5.319980 6.249243 4.562474 3.713309 47 H 8.300213 8.702461 10.410427 8.674021 6.872180 48 H 7.043975 7.603688 8.609327 6.935423 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286214 6.826611 4.501885 4.967782 22 C 6.654424 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917261 7.797272 1.469653 9.267143 9.165168 25 C 4.877488 4.314637 7.252752 5.542820 5.040401 26 C 9.117261 9.143805 2.509709 10.483637 10.510452 27 C 8.134081 7.595444 2.481104 9.431177 8.962652 28 C 10.316563 10.141577 3.778455 11.674561 11.520310 29 C 9.455138 8.764255 3.760558 10.735265 10.121046 30 C 10.473501 9.976810 4.270777 11.794322 11.348975 31 C 11.820112 11.195757 5.699069 13.126229 12.557845 32 H 2.736683 3.856286 4.305575 3.967599 4.823021 33 H 4.135622 4.487363 3.629020 5.466150 5.742805 34 H 2.891524 4.123743 4.787554 4.167547 5.117435 35 H 4.547952 3.839387 4.089613 5.566168 4.988423 36 H 3.346859 3.002574 5.342231 4.128431 3.842499 37 H 4.527259 4.630623 4.294413 5.488908 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781629 7.099883 4.361800 5.342942 43 H 7.572991 8.328508 2.219779 8.915404 9.581951 44 H 5.763338 4.862445 7.957145 6.323672 5.493016 45 H 9.229143 9.525476 2.744169 10.600324 10.868292 46 H 7.384953 6.650397 2.668780 8.634368 8.002570 47 H 11.240524 11.164835 4.653911 12.608439 12.543364 48 H 9.804652 8.857526 4.628133 11.028459 10.178974 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829663 2.537068 9.800788 0.000000 25 C 2.089270 7.654270 5.589881 7.957357 0.000000 26 C 8.832651 3.023195 11.093399 1.402932 9.030861 27 C 8.048029 3.775624 9.772364 1.402361 7.829820 28 C 9.883712 4.406604 12.200199 2.424394 9.869748 29 C 9.186490 4.956929 11.007043 2.425275 8.779004 30 C 10.048959 5.215253 12.166259 2.801318 9.759010 31 C 11.281081 6.619915 13.437599 4.229629 10.842852 32 H 4.931903 4.210317 4.841205 5.685561 6.023754 33 H 3.201052 3.814152 6.125388 4.663112 3.870510 34 H 2.644231 4.596514 5.107454 6.057414 4.134354 35 H 6.395110 4.866672 5.723217 4.890112 6.515689 36 H 6.130184 5.780592 4.312058 6.390240 6.560777 37 H 6.992296 4.638651 5.929242 5.349200 7.579695 38 H 3.676265 5.656380 5.115772 5.627233 3.138913 39 H 4.673746 7.271876 3.372220 7.420033 4.258734 40 H 5.013411 8.508992 2.162167 9.982611 6.291857 41 H 5.752754 9.428333 2.144646 9.837154 5.505422 42 H 1.081205 6.933268 5.137669 8.217592 3.149054 43 H 7.602550 1.080620 9.816408 2.947109 8.460656 44 H 3.135041 8.473518 6.176474 8.521539 1.081467 45 H 8.943827 2.725095 11.329519 2.165031 9.367161 46 H 7.484525 4.041591 8.876841 2.146438 7.167227 47 H 10.711785 5.065638 13.185139 3.407463 10.755963 48 H 9.547053 5.899341 11.167889 3.408633 8.921662 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702506 5.026082 6.817216 6.260423 7.062953 34 H 7.053622 6.556066 8.283119 7.862555 8.645924 35 H 6.244967 4.653500 7.180731 5.842687 7.012842 36 H 7.699550 6.337421 8.754581 7.578577 8.706208 37 H 6.537537 5.502326 7.626165 6.755773 7.725550 38 H 6.922910 5.327675 7.787137 6.403604 7.564816 39 H 8.795926 7.039971 9.685875 8.116412 9.387831 40 H 11.140767 10.254037 12.380401 11.585569 12.589362 41 H 11.208727 9.502871 12.145383 10.583476 11.865333 42 H 9.153938 8.592635 10.284722 9.786831 10.578094 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592699 8.247146 10.320202 9.076945 10.086939 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383303 3.255799 0.000000 34 H 10.010173 2.600611 1.779354 0.000000 35 H 8.253069 3.058782 4.262411 4.742005 0.000000 36 H 9.983785 2.497201 4.715113 4.522252 1.776199 37 H 9.031787 2.474098 4.856210 4.871228 1.774236 38 H 8.735685 4.031688 2.595636 3.460936 3.485600 39 H 10.538138 4.316434 4.524815 4.583168 3.536986 40 H 13.947935 4.492468 6.144169 4.647935 6.436405 41 H 13.011162 5.802991 6.595908 6.117646 5.550404 42 H 11.856068 4.892685 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653828 5.377278 5.923117 44 H 11.075008 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856253 7.034228 6.728355 46 H 4.595253 5.568598 4.593328 6.087358 3.763426 47 H 2.674679 8.952491 7.678728 9.101109 8.210808 48 H 2.674657 8.044197 6.785332 8.413050 6.041908 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162436 4.703821 2.407402 0.000000 40 H 4.931198 6.133245 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394146 7.165919 4.506787 5.344413 4.653164 43 H 6.815877 5.598963 6.650970 8.332525 9.348860 44 H 7.244245 8.325868 3.662454 4.640433 7.107585 45 H 8.027130 6.782350 7.417411 9.289688 11.168839 46 H 5.484279 4.850984 4.469627 6.040038 9.508691 47 H 9.750159 8.557825 8.798250 10.735746 13.276481 48 H 7.809706 7.143674 6.524939 8.104741 11.935997 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473568 7.597248 0.000000 44 H 5.767287 4.166342 9.282200 0.000000 45 H 11.639312 9.143329 2.246275 10.010391 0.000000 46 H 8.494875 8.088785 4.796008 7.561352 4.296996 47 H 13.190800 11.066172 4.697556 11.211902 2.451821 48 H 10.536372 10.233431 6.345079 9.105763 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864306614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3102 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2717 1894. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000464 -0.000002880 -0.000001945 2 9 0.000000301 -0.000002227 -0.000000714 3 9 -0.000000147 0.000001160 -0.000000199 4 8 -0.000000203 0.000001351 0.000000550 5 7 -0.000000063 -0.000000980 0.000002719 6 7 0.000000102 -0.000000171 -0.000001294 7 7 -0.000000234 0.000000260 0.000003512 8 7 -0.000000169 -0.000001109 0.000004865 9 7 -0.000000297 0.000002463 -0.000000024 10 6 -0.000000016 0.000000015 0.000000097 11 6 0.000000116 -0.000000364 -0.000001570 12 6 0.000000074 -0.000001286 0.000001206 13 6 -0.000000050 0.000000323 -0.000000012 14 6 0.000000032 0.000001000 -0.000002646 15 6 0.000000195 -0.000000990 -0.000001502 16 6 0.000000133 -0.000000806 -0.000000389 17 6 -0.000000202 0.000001763 0.000000350 18 6 0.000000195 -0.000001056 -0.000001329 19 6 0.000000101 -0.000000563 -0.000000446 20 6 -0.000000271 0.000002072 0.000000249 21 6 0.000000047 -0.000001867 0.000003532 22 6 0.000000397 -0.000002557 -0.000001702 23 6 -0.000000078 0.000000899 -0.000000129 24 6 0.000000115 -0.000000313 -0.000001064 25 6 -0.000000279 0.000000155 0.000004709 26 6 0.000000194 -0.000001131 -0.000001177 27 6 -0.000000103 0.000001240 -0.000000709 28 6 0.000000097 -0.000000420 -0.000000904 29 6 -0.000000207 0.000001961 -0.000000428 30 6 -0.000000107 0.000001125 -0.000000521 31 6 -0.000000194 0.000001875 -0.000000255 32 1 0.000000272 -0.000001289 -0.000001983 33 1 0.000000087 -0.000001398 0.000001337 34 1 0.000000238 -0.000002375 0.000000808 35 1 -0.000000097 0.000001922 -0.000002251 36 1 -0.000000011 0.000001433 -0.000002688 37 1 0.000000141 0.000000676 -0.000003798 38 1 -0.000000258 0.000001394 0.000001679 39 1 -0.000000353 0.000002669 0.000000605 40 1 0.000000219 -0.000001479 -0.000000760 41 1 -0.000000410 0.000003199 0.000000501 42 1 0.000000163 -0.000002891 0.000003134 43 1 0.000000527 -0.000003463 -0.000001840 44 1 -0.000000452 0.000001031 0.000005622 45 1 0.000000355 -0.000002337 -0.000001465 46 1 -0.000000183 0.000001873 -0.000000614 47 1 0.000000186 -0.000001065 -0.000000986 48 1 -0.000000368 0.000003158 -0.000000131 ------------------------------------------------------------------- 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 0.000000036 RMS 0.000000007 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 84 DE= -2.96D-11 DEPred=-6.33D-12 R= 4.67D+00 Trust test= 4.67D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00045 0.00202 0.00291 0.00331 0.00459 Eigenvalues --- 0.00552 0.00992 0.01238 0.01483 0.01578 Eigenvalues --- 0.01621 0.01793 0.01907 0.01944 0.02072 Eigenvalues --- 0.02121 0.02138 0.02150 0.02171 0.02186 Eigenvalues --- 0.02198 0.02206 0.02223 0.02238 0.02249 Eigenvalues --- 0.02268 0.02277 0.02289 0.02301 0.02477 Eigenvalues --- 0.02520 0.02868 0.02966 0.03812 0.04776 Eigenvalues --- 0.04905 0.04970 0.05401 0.05466 0.05619 Eigenvalues --- 0.05700 0.05909 0.06309 0.06616 0.07139 Eigenvalues --- 0.07252 0.08152 0.08950 0.09266 0.12160 Eigenvalues --- 0.12905 0.14192 0.14854 0.15338 0.15919 Eigenvalues --- 0.15998 0.16003 0.16006 0.16010 0.16034 Eigenvalues --- 0.16064 0.16119 0.16157 0.16622 0.16876 Eigenvalues --- 0.17702 0.18376 0.20058 0.21602 0.21872 Eigenvalues --- 0.22450 0.22797 0.23285 0.23541 0.24013 Eigenvalues --- 0.24152 0.24285 0.24624 0.24823 0.24965 Eigenvalues --- 0.25001 0.25093 0.25932 0.26603 0.26793 Eigenvalues --- 0.28022 0.28237 0.29417 0.30251 0.31089 Eigenvalues --- 0.32184 0.33070 0.33996 0.34436 0.34487 Eigenvalues --- 0.34530 0.34565 0.34819 0.35271 0.35336 Eigenvalues --- 0.35405 0.35444 0.35464 0.35528 0.35568 Eigenvalues --- 0.35629 0.35691 0.35882 0.35985 0.36527 Eigenvalues --- 0.36667 0.41197 0.42229 0.42570 0.42809 Eigenvalues --- 0.43048 0.43705 0.45198 0.45560 0.46142 Eigenvalues --- 0.46537 0.47044 0.47560 0.47641 0.47750 Eigenvalues --- 0.48552 0.48914 0.50247 0.50411 0.52511 Eigenvalues --- 0.53219 0.54588 0.56061 0.57364 0.61615 Eigenvalues --- 0.63747 0.65656 1.26595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.12071649D-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: 0.85159 0.14841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.761090D-15 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701230 2.561140 2 9 0 -3.564275 -1.136564 1.728028 3 9 0 -6.998697 -1.092971 -1.444087 4 8 0 -0.864836 0.296947 -1.249644 5 7 0 -2.136039 2.031915 0.742857 6 7 0 1.551061 -1.019856 0.226880 7 7 0 -1.834018 2.740206 -0.365480 8 7 0 -3.515857 3.729759 0.760038 9 7 0 8.659864 0.910523 -1.678159 10 6 0 -1.554995 -0.206808 -0.135052 11 6 0 -0.884039 -1.559998 0.254997 12 6 0 -1.434372 0.798747 1.032770 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801515 -2.504261 -0.945467 15 6 0 0.479774 -1.381613 0.865117 16 6 0 -3.962329 -0.899201 0.459710 17 6 0 -3.507838 -0.231886 -1.769788 18 6 0 2.651016 -0.965470 1.052712 19 6 0 -5.296968 -1.122631 0.166480 20 6 0 -4.838915 -0.442211 -2.115266 21 6 0 -3.140291 2.632358 1.397650 22 6 0 2.402193 -1.304149 2.359767 23 6 0 -5.712394 -0.884575 -1.134751 24 6 0 3.947894 -0.566655 0.487969 25 6 0 -2.691350 3.746107 -0.312047 26 6 0 5.110701 -0.517373 1.271340 27 6 0 4.034031 -0.224389 -0.869252 28 6 0 6.322850 -0.138521 0.720282 29 6 0 5.241320 0.155978 -1.432137 30 6 0 6.395160 0.201108 -0.638447 31 6 0 7.643591 0.592203 -1.211629 32 1 0 -1.525262 -2.012116 1.017884 33 1 0 -0.377242 1.029859 1.187203 34 1 0 -1.850607 0.392108 1.954387 35 1 0 -0.146628 -2.086551 -1.711580 36 1 0 -1.792512 -2.664852 -1.377638 37 1 0 -0.401230 -3.472206 -0.633131 38 1 0 -1.066728 1.250790 -1.305411 39 1 0 -2.801722 0.106031 -2.519870 40 1 0 -5.983992 -1.469829 0.928906 41 1 0 -5.197446 -0.269350 -3.123678 42 1 0 -3.552956 2.246166 2.319370 43 1 0 3.084807 -1.343934 3.196543 44 1 0 -2.712766 4.514243 -1.073020 45 1 0 5.075766 -0.777979 2.323890 46 1 0 3.135977 -0.261152 -1.475358 47 1 0 7.215824 -0.104273 1.335103 48 1 0 5.296898 0.418915 -2.483162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057226 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711821 3.122603 4.813964 7 N 5.913713 4.733488 6.521544 2.773188 1.349557 8 N 7.137418 4.961899 6.344057 4.780265 2.187891 9 N 9.346041 12.853881 15.787948 9.554057 11.120718 10 C 3.849516 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655153 2.960624 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080565 6.375376 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613355 3.610214 2.745118 3.649659 18 C 2.535363 6.254212 9.968310 4.388137 5.656520 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133879 4.647117 21 C 5.939121 3.807057 6.069666 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124922 5.859972 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128239 5.189169 6.620557 25 C 7.055217 5.363243 6.576582 4.013969 2.087977 26 C 4.698414 8.709028 12.423460 6.536476 7.700221 27 C 4.972847 8.081595 11.081785 4.941193 6.764582 28 C 6.072904 9.988338 13.529933 7.465458 8.732932 29 C 6.289797 9.444354 12.303578 6.110509 7.916765 30 C 6.761410 10.323755 13.480322 7.286308 8.834094 31 C 8.185730 11.715224 14.740775 8.513633 10.076406 32 H 2.767326 2.329907 6.071624 3.302971 4.099131 33 H 3.258635 3.891408 7.434632 2.590971 2.072421 34 H 3.393638 2.307539 6.344912 3.353597 2.058699 35 H 4.382890 4.941021 6.928897 2.531851 5.190740 36 H 4.786464 3.888440 5.438712 3.106319 5.164701 37 H 3.829695 4.586409 7.060098 3.847276 5.932811 38 H 5.193026 4.597711 6.379710 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846758 40 H 6.933485 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442253 42 H 5.844780 3.434047 6.098080 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169339 6.683873 44 H 7.989650 6.364162 7.067372 4.607779 3.129213 45 H 4.428912 8.667984 12.652649 7.015437 7.899703 46 H 4.904783 7.478062 10.168801 4.045853 6.162207 47 H 6.771399 10.836538 14.517370 8.493466 9.611004 48 H 7.113952 9.933480 12.431699 6.285174 8.261811 6 7 8 9 10 6 N 0.000000 7 N 5.093890 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608589 10.732773 12.733463 0.000000 10 C 3.231040 2.969148 4.488065 10.391003 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587420 2.425713 3.605245 10.452523 1.545800 13 C 4.669503 3.409313 4.386259 11.830020 1.533406 14 C 3.018687 5.376512 7.009950 10.085400 2.550058 15 C 1.298410 4.884403 6.488623 8.867695 2.553583 16 C 5.519623 4.296037 4.660129 12.929244 2.574570 17 C 5.495455 3.688778 4.700501 12.221557 2.546877 18 C 1.376538 5.988224 7.756362 6.861724 4.435862 19 C 6.849066 5.215027 5.202918 14.224259 3.864196 20 C 6.830161 4.713695 5.236715 13.573429 3.841978 21 C 6.059550 2.196954 1.323589 12.315395 3.594885 22 C 2.313969 6.459819 7.932381 7.769688 4.804957 23 C 7.391219 5.364011 5.450419 14.494118 4.329288 24 C 2.453236 6.715222 8.616309 5.392293 5.549723 25 C 6.403350 1.322766 1.352570 11.779510 4.116815 26 C 3.743585 7.843476 9.628970 4.830630 6.819522 27 C 2.828324 6.593679 8.677020 4.831220 5.637071 28 C 4.877517 8.717824 10.571912 3.509223 7.924437 29 C 4.213424 7.607654 9.709052 3.509459 6.928488 30 C 5.069994 8.616316 10.612982 2.590976 7.976513 31 C 6.464284 9.754740 11.758614 1.162664 9.295774 32 H 3.327766 4.959193 6.082605 10.933767 2.142261 33 H 2.973534 2.730991 4.162071 9.481235 2.159816 34 H 4.068079 3.300852 3.916560 11.132571 2.193591 35 H 2.788837 5.287424 7.161708 9.302573 2.828847 36 H 4.057088 5.499167 6.959212 11.051053 2.764492 37 H 3.250396 6.381111 7.969323 10.119477 3.498868 38 H 3.789006 1.921084 4.050876 9.739678 1.932029 39 H 5.268678 3.537897 4.939553 11.520574 2.709161 40 H 7.581051 6.051621 5.758118 15.063379 4.726864 41 H 7.571779 5.289397 5.822702 13.982369 4.712032 42 H 6.410647 3.226026 2.152659 12.919642 4.004138 43 H 3.358020 7.318678 8.674542 7.741224 5.824117 44 H 7.106069 2.102384 2.149528 11.945279 4.950611 45 H 4.108468 8.207037 9.827580 5.631446 7.095042 46 H 2.446468 5.911077 8.072872 5.650422 4.878995 47 H 5.844313 9.637567 11.410499 3.492106 8.893769 48 H 4.842075 7.792492 9.957142 3.492742 7.270047 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450084 5.905616 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571905 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174548 6.526060 24 C 4.938479 5.579419 7.045116 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680349 8.326395 6.619385 4.728362 27 C 5.218735 5.879450 7.078539 5.346600 4.120673 28 C 7.360458 7.819886 9.434200 7.689475 5.975600 29 C 6.581111 7.145193 8.348406 6.620392 5.505805 30 C 7.542312 8.028182 9.449021 7.694506 6.305355 31 C 8.916470 9.353577 10.749559 8.998820 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089947 2.829964 4.230686 3.124623 35 H 2.165285 4.185055 3.537845 1.091004 2.743845 36 H 2.170604 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762054 3.869206 2.130365 3.645984 4.943626 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919305 6.387186 5.615919 43 H 4.944806 5.449401 7.188717 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821653 8.581995 6.943427 4.859582 46 H 4.565267 5.319980 6.249245 4.562474 3.713310 47 H 8.300214 8.702456 10.410426 8.674023 6.872180 48 H 7.043976 7.603686 8.609329 6.935425 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286216 6.826608 4.501886 4.967783 22 C 6.654423 7.289131 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917261 7.797273 1.469653 9.267142 9.165169 25 C 4.877488 4.314637 7.252751 5.542819 5.040401 26 C 9.117259 9.143805 2.509709 10.483636 10.510452 27 C 8.134082 7.595446 2.481104 9.431178 8.962654 28 C 10.316562 10.141577 3.778455 11.674559 11.520311 29 C 9.455139 8.764257 3.760558 10.735266 10.121049 30 C 10.473500 9.976812 4.270777 11.794322 11.348977 31 C 11.820112 11.195759 5.699069 13.126229 12.557847 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629018 5.466149 5.742805 34 H 2.891524 4.123743 4.787551 4.167547 5.117435 35 H 4.547953 3.839388 4.089614 5.566170 4.988424 36 H 3.346861 3.002574 5.342231 4.128433 3.842500 37 H 4.527260 4.630623 4.294414 5.488909 5.574105 38 H 4.015298 2.893612 4.928912 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781631 7.099880 4.361802 5.342944 43 H 7.572989 8.328508 2.219779 8.915403 9.581951 44 H 5.763337 4.862445 7.957144 6.323671 5.493016 45 H 9.229140 9.525475 2.744169 10.600321 10.868291 46 H 7.384954 6.650400 2.668780 8.634370 8.002573 47 H 11.240522 11.164836 4.653910 12.608437 12.543364 48 H 9.804653 8.857529 4.628133 11.028461 10.178978 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829659 2.537068 9.800789 0.000000 25 C 2.089270 7.654270 5.589880 7.957355 0.000000 26 C 8.832645 3.023194 11.093399 1.402932 9.030856 27 C 8.048027 3.775624 9.772366 1.402361 7.829819 28 C 9.883705 4.406603 12.200199 2.424394 9.869744 29 C 9.186487 4.956929 11.007045 2.425275 8.779002 30 C 10.048954 5.215253 12.166260 2.801318 9.759007 31 C 11.281076 6.619915 13.437601 4.229629 10.842848 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814152 6.125387 4.663109 3.870510 34 H 2.644231 4.596513 5.107454 6.057410 4.134354 35 H 6.395110 4.866673 5.723219 4.890113 6.515689 36 H 6.130185 5.780592 4.312060 6.390241 6.560777 37 H 6.992297 4.638651 5.929243 5.349202 7.579696 38 H 3.676265 5.656382 5.115771 5.627233 3.138913 39 H 4.673747 7.271876 3.372220 7.420035 4.258734 40 H 5.013412 8.508990 2.162167 9.982610 6.291856 41 H 5.752756 9.428334 2.144646 9.837155 5.505422 42 H 1.081205 6.933265 5.137671 8.217587 3.149054 43 H 7.602549 1.080620 9.816408 2.947109 8.460656 44 H 3.135041 8.473518 6.176473 8.521538 1.081467 45 H 8.943819 2.725094 11.329517 2.165031 9.367156 46 H 7.484525 4.041592 8.876843 2.146438 7.167228 47 H 10.711777 5.065638 13.185138 3.407463 10.755958 48 H 9.547051 5.899341 11.167892 3.408633 8.921662 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515975 8.388974 33 H 5.702501 5.026080 6.817211 6.260420 7.062949 34 H 7.053617 6.556064 8.283114 7.862553 8.645920 35 H 6.244969 4.653501 7.180732 5.842688 7.012844 36 H 7.699551 6.337422 8.754582 7.578578 8.706210 37 H 6.537540 5.502327 7.626168 6.755775 7.725553 38 H 6.922909 5.327676 7.787136 6.403604 7.564816 39 H 8.795927 7.039974 9.685876 8.116414 9.387834 40 H 11.140765 10.254037 12.380399 11.585569 12.589362 41 H 11.208728 9.502874 12.145384 10.583480 11.865336 42 H 9.153931 8.592632 10.284715 9.786827 10.578088 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592696 8.247146 10.320198 9.076945 10.086937 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383299 3.255800 0.000000 34 H 10.010169 2.600612 1.779354 0.000000 35 H 8.253071 3.058782 4.262410 4.742005 0.000000 36 H 9.983787 2.497201 4.715112 4.522253 1.776199 37 H 9.031789 2.474098 4.856210 4.871228 1.774236 38 H 8.735685 4.031688 2.595636 3.460936 3.485600 39 H 10.538141 4.316434 4.524815 4.583168 3.536987 40 H 13.947935 4.492468 6.144168 4.647935 6.436407 41 H 13.011165 5.802991 6.595908 6.117646 5.550406 42 H 11.856062 4.892686 3.584182 2.543371 6.828182 43 H 6.630469 5.142544 4.653829 5.377277 5.923117 44 H 11.075005 6.955244 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856247 7.034222 6.728356 46 H 4.595253 5.568598 4.593327 6.087358 3.763426 47 H 2.674679 8.952491 7.678723 9.101103 8.210810 48 H 2.674657 8.044197 6.785330 8.413048 6.041910 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162435 4.703820 2.407402 0.000000 40 H 4.931200 6.133246 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344415 4.653166 43 H 6.815877 5.598963 6.650972 8.332526 9.348858 44 H 7.244244 8.325867 3.662455 4.640434 7.107585 45 H 8.027131 6.782353 7.417410 9.289688 11.168836 46 H 5.484280 4.850984 4.469629 6.040041 9.508692 47 H 9.750161 8.557828 8.798249 10.735747 13.276479 48 H 7.809708 7.143675 6.524941 8.104745 11.935998 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473568 7.597246 0.000000 44 H 5.767287 4.166342 9.282201 0.000000 45 H 11.639312 9.143321 2.246274 10.010386 0.000000 46 H 8.494879 8.088784 4.796008 7.561354 4.296996 47 H 13.190801 11.066163 4.697555 11.211897 2.451821 48 H 10.536376 10.233429 6.345079 9.105763 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864689587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3036 1656. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000515 -0.000002881 -0.000001919 2 9 0.000000301 -0.000002232 -0.000000705 3 9 -0.000000142 0.000001157 -0.000000199 4 8 -0.000000184 0.000001366 0.000000579 5 7 -0.000000037 -0.000000929 0.000002627 6 7 0.000000196 -0.000000140 -0.000001343 7 7 -0.000000276 0.000000240 0.000003575 8 7 -0.000000239 -0.000001080 0.000004883 9 7 -0.000000293 0.000002468 -0.000000026 10 6 -0.000000064 0.000000053 0.000000073 11 6 0.000000095 -0.000000373 -0.000001606 12 6 0.000000061 -0.000001244 0.000001219 13 6 -0.000000064 0.000000302 -0.000000007 14 6 0.000000028 0.000000992 -0.000002646 15 6 0.000000136 -0.000001007 -0.000001457 16 6 0.000000141 -0.000000791 -0.000000428 17 6 -0.000000200 0.000001764 0.000000363 18 6 0.000000213 -0.000001064 -0.000001239 19 6 0.000000110 -0.000000568 -0.000000431 20 6 -0.000000244 0.000002077 0.000000247 21 6 0.000000071 -0.000001936 0.000003561 22 6 0.000000371 -0.000002551 -0.000001743 23 6 -0.000000100 0.000000893 -0.000000130 24 6 0.000000107 -0.000000319 -0.000001060 25 6 -0.000000176 0.000000108 0.000004662 26 6 0.000000202 -0.000001134 -0.000001183 27 6 -0.000000119 0.000001238 -0.000000683 28 6 0.000000084 -0.000000447 -0.000000861 29 6 -0.000000226 0.000001968 -0.000000452 30 6 -0.000000111 0.000001125 -0.000000515 31 6 -0.000000168 0.000001878 -0.000000269 32 1 0.000000270 -0.000001282 -0.000001970 33 1 0.000000096 -0.000001411 0.000001335 34 1 0.000000241 -0.000002380 0.000000806 35 1 -0.000000091 0.000001927 -0.000002257 36 1 -0.000000006 0.000001436 -0.000002685 37 1 0.000000144 0.000000672 -0.000003794 38 1 -0.000000256 0.000001391 0.000001674 39 1 -0.000000365 0.000002667 0.000000611 40 1 0.000000212 -0.000001480 -0.000000762 41 1 -0.000000413 0.000003197 0.000000501 42 1 0.000000148 -0.000002894 0.000003152 43 1 0.000000479 -0.000003461 -0.000001884 44 1 -0.000000459 0.000001046 0.000005620 45 1 0.000000375 -0.000002334 -0.000001484 46 1 -0.000000191 0.000001871 -0.000000620 47 1 0.000000190 -0.000001069 -0.000000994 48 1 -0.000000363 0.000003169 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000021 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 85 Trust test= 0.00D+00 RLast= 7.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00199 0.00294 0.00332 0.00460 Eigenvalues --- 0.00560 0.00992 0.01239 0.01483 0.01588 Eigenvalues --- 0.01616 0.01799 0.01919 0.01948 0.02072 Eigenvalues --- 0.02122 0.02138 0.02150 0.02171 0.02188 Eigenvalues --- 0.02198 0.02206 0.02223 0.02238 0.02249 Eigenvalues --- 0.02268 0.02277 0.02289 0.02303 0.02477 Eigenvalues --- 0.02520 0.02871 0.02980 0.03814 0.04783 Eigenvalues --- 0.04908 0.04978 0.05418 0.05467 0.05619 Eigenvalues --- 0.05701 0.05913 0.06316 0.06623 0.07135 Eigenvalues --- 0.07279 0.08158 0.08946 0.09267 0.12163 Eigenvalues --- 0.12890 0.14243 0.14836 0.15307 0.15923 Eigenvalues --- 0.15998 0.16004 0.16006 0.16011 0.16033 Eigenvalues --- 0.16062 0.16121 0.16157 0.16636 0.16883 Eigenvalues --- 0.17708 0.18374 0.20044 0.21603 0.21861 Eigenvalues --- 0.22452 0.22797 0.23286 0.23578 0.24012 Eigenvalues --- 0.24148 0.24301 0.24641 0.24848 0.24976 Eigenvalues --- 0.25006 0.25092 0.25934 0.26607 0.26799 Eigenvalues --- 0.28017 0.28277 0.29422 0.30260 0.31081 Eigenvalues --- 0.32175 0.33064 0.34013 0.34434 0.34484 Eigenvalues --- 0.34529 0.34563 0.34823 0.35263 0.35337 Eigenvalues --- 0.35404 0.35443 0.35465 0.35526 0.35569 Eigenvalues --- 0.35635 0.35689 0.35887 0.35990 0.36530 Eigenvalues --- 0.36651 0.41181 0.42226 0.42564 0.42794 Eigenvalues --- 0.43054 0.43689 0.45183 0.45567 0.46138 Eigenvalues --- 0.46529 0.47039 0.47569 0.47635 0.47746 Eigenvalues --- 0.48569 0.48915 0.50217 0.50415 0.52515 Eigenvalues --- 0.53224 0.54575 0.56060 0.57376 0.61645 Eigenvalues --- 0.63730 0.65673 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.85169133D-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= 5.18823368D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 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-0.00000 2.09332 A78 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14075 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00000 -0.00000 -0.98476 D11 1.10157 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0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00000 -0.00000 -0.92406 D31 1.24446 -0.00000 0.00000 -0.00000 -0.00000 1.24446 D32 -2.99049 -0.00000 0.00000 -0.00000 -0.00000 -2.99049 D33 -2.99458 0.00000 0.00000 -0.00000 -0.00000 -2.99458 D34 -0.82606 -0.00000 0.00000 -0.00000 -0.00000 -0.82606 D35 1.22217 -0.00000 0.00000 -0.00000 -0.00000 1.22217 D36 1.17256 -0.00000 0.00000 -0.00000 -0.00000 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00000 -0.00000 -2.94211 D38 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09565 D49 0.04991 -0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12690 -0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 0.00000 0.00000 -0.00000 -0.00000 1.12691 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 -0.00000 -0.00000 -3.06440 D57 -1.06922 -0.00000 0.00000 -0.00000 -0.00000 -1.06922 D58 3.11139 -0.00000 0.00000 -0.00000 -0.00000 3.11139 D59 1.02266 -0.00000 0.00000 -0.00000 -0.00000 1.02266 D60 -3.11721 0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 0.00000 0.00000 -0.00000 -0.00000 -1.02533 D63 1.91778 0.00000 0.00000 0.00001 0.00001 1.91779 D64 -1.25111 -0.00000 0.00000 0.00000 0.00000 -1.25111 D65 -2.18523 0.00000 0.00000 0.00001 0.00001 -2.18523 D66 0.92906 -0.00000 0.00000 0.00000 0.00000 0.92906 D67 -0.12012 0.00000 0.00000 0.00001 0.00001 -0.12012 D68 2.99417 -0.00000 0.00000 0.00000 0.00000 2.99417 D69 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 0.00001 0.00001 3.13853 D87 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11936 0.00000 0.00000 0.00004 0.00004 -3.11932 D90 0.02247 0.00000 0.00000 0.00004 0.00004 0.02251 D91 0.02104 0.00000 0.00000 0.00005 0.00005 0.02108 D92 -3.12031 0.00000 0.00000 0.00005 0.00005 -3.12027 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00193 -0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.836157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701226 2.561149 2 9 0 -3.564277 -1.136554 1.728032 3 9 0 -6.998694 -1.092979 -1.444088 4 8 0 -0.864833 0.296940 -1.249644 5 7 0 -2.136038 2.031919 0.742847 6 7 0 1.551060 -1.019855 0.226887 7 7 0 -1.834013 2.740205 -0.365492 8 7 0 -3.515857 3.729761 0.760015 9 7 0 8.659855 0.910536 -1.678164 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559997 0.255007 12 6 0 -1.434372 0.798751 1.032767 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801516 -2.504267 -0.945453 15 6 0 0.479774 -1.381610 0.865126 16 6 0 -3.962329 -0.899199 0.459712 17 6 0 -3.507835 -0.231895 -1.769788 18 6 0 2.651016 -0.965470 1.052718 19 6 0 -5.296967 -1.122630 0.166481 20 6 0 -4.838911 -0.442221 -2.115267 21 6 0 -3.140292 2.632363 1.397633 22 6 0 2.402194 -1.304148 2.359773 23 6 0 -5.712392 -0.884581 -1.134751 24 6 0 3.947893 -0.566656 0.487973 25 6 0 -2.691345 3.746106 -0.312067 26 6 0 5.110713 -0.517424 1.271329 27 6 0 4.034016 -0.224337 -0.869236 28 6 0 6.322860 -0.138569 0.720268 29 6 0 5.241303 0.156034 -1.432123 30 6 0 6.395155 0.201114 -0.638448 31 6 0 7.643584 0.592213 -1.211632 32 1 0 -1.525263 -2.012111 1.017895 33 1 0 -0.377242 1.029863 1.187200 34 1 0 -1.850608 0.392117 1.954385 35 1 0 -0.146628 -2.086562 -1.711568 36 1 0 -1.792512 -2.664860 -1.377623 37 1 0 -0.401231 -3.472210 -0.633111 38 1 0 -1.066724 1.250783 -1.305415 39 1 0 -2.801718 0.106019 -2.519871 40 1 0 -5.983993 -1.469825 0.928908 41 1 0 -5.197441 -0.269366 -3.123681 42 1 0 -3.552960 2.246176 2.319354 43 1 0 3.084808 -1.343929 3.196550 44 1 0 -2.712758 4.514239 -1.073043 45 1 0 5.075791 -0.778077 2.323867 46 1 0 3.135953 -0.261063 -1.475330 47 1 0 7.215844 -0.104362 1.335077 48 1 0 5.296870 0.419012 -2.483138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596152 4.267136 6.292371 0.000000 5 N 5.057232 3.612434 6.180057 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122601 4.813962 7 N 5.913717 4.733489 6.521549 2.773188 1.349557 8 N 7.137426 4.961898 6.344057 4.780263 2.187891 9 N 9.346042 12.853877 15.787939 9.554047 11.120705 10 C 3.849519 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363492 2.390095 3.835016 12 C 3.655159 2.960624 6.377707 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080565 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249056 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254214 9.968310 4.388137 5.656522 19 C 6.530158 2.332563 2.343221 4.864607 4.502761 20 C 7.395758 4.108252 2.353429 4.133880 4.647119 21 C 5.939129 3.807055 6.069665 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124924 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635132 11.128237 5.189166 6.620556 25 C 7.055223 5.363244 6.576585 4.013968 2.087977 26 C 4.698416 8.709038 12.423465 6.536486 7.700249 27 C 4.972845 8.081584 11.081773 4.941171 6.764545 28 C 6.072906 9.988345 13.529935 7.465464 8.732953 29 C 6.289797 9.444343 12.303565 6.110488 7.916729 30 C 6.761411 10.323753 13.480316 7.286300 8.834086 31 C 8.185731 11.715221 14.740767 8.513624 10.076395 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258641 3.891408 7.434633 2.590971 2.072421 34 H 3.393645 2.307539 6.344913 3.353597 2.058699 35 H 4.382888 4.941021 6.928894 2.531852 5.190740 36 H 4.786462 3.888439 5.438710 3.106321 5.164701 37 H 3.829690 4.586409 7.060096 3.847276 5.932811 38 H 5.193029 4.597711 6.379711 0.976569 2.439053 39 H 6.457729 4.491120 4.495499 2.324102 3.846759 40 H 6.933489 2.569960 2.608207 5.837238 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442255 42 H 5.844790 3.434043 6.098076 4.874760 2.130481 43 H 2.445334 6.812480 11.102951 6.169340 6.683878 44 H 7.989655 6.364163 7.067377 4.607779 3.129213 45 H 4.428915 8.668004 12.652661 7.015458 7.899757 46 H 4.904781 7.478041 10.168783 4.045812 6.162139 47 H 6.771401 10.836551 14.517376 8.493478 9.611042 48 H 7.113951 9.933462 12.431679 6.285141 8.261753 6 7 8 9 10 6 N 0.000000 7 N 5.093887 0.000000 8 N 6.965395 2.252685 0.000000 9 N 7.608587 10.732756 12.733448 0.000000 10 C 3.231039 2.969149 4.488063 10.390996 0.000000 11 C 2.494444 4.447381 5.929843 10.046223 1.559949 12 C 3.587419 2.425713 3.605245 10.452515 1.545800 13 C 4.669502 3.409315 4.386257 11.830012 1.533406 14 C 3.018687 5.376513 7.009949 10.085399 2.550058 15 C 1.298410 4.884402 6.488623 8.867693 2.553584 16 C 5.519622 4.296039 4.660128 12.929238 2.574570 17 C 5.495454 3.688781 4.700499 12.221547 2.546877 18 C 1.376538 5.988224 7.756365 6.861724 4.435863 19 C 6.849065 5.215031 5.202917 14.224253 3.864196 20 C 6.830160 4.713700 5.236713 13.573419 3.841978 21 C 6.059549 2.196954 1.323589 12.315384 3.594884 22 C 2.313969 6.459822 7.932389 7.769690 4.804959 23 C 7.391217 5.364015 5.450418 14.494110 4.329288 24 C 2.453236 6.715219 8.616309 5.392293 5.549722 25 C 6.403347 1.322766 1.352570 11.779491 4.116815 26 C 3.743584 7.843503 9.629005 4.830631 6.819533 27 C 2.828322 6.593636 8.676978 4.831220 5.637054 28 C 4.877516 8.717843 10.571940 3.509223 7.924444 29 C 4.213422 7.607611 9.709009 3.509459 6.928471 30 C 5.069993 8.616304 10.612973 2.590976 7.976508 31 C 6.464283 9.754725 11.758602 1.162664 9.295768 32 H 3.327767 4.959193 6.082603 10.933766 2.142261 33 H 2.973532 2.730989 4.162072 9.481227 2.159816 34 H 4.068079 3.300852 3.916560 11.132565 2.193591 35 H 2.788837 5.287425 7.161706 9.302572 2.828847 36 H 4.057089 5.499169 6.959210 11.051052 2.764492 37 H 3.250397 6.381111 7.969322 10.119480 3.498868 38 H 3.789003 1.921084 4.050874 9.739664 1.932029 39 H 5.268676 3.537900 4.939550 11.520563 2.709161 40 H 7.581051 6.051624 5.758117 15.063374 4.726865 41 H 7.571777 5.289401 5.822700 13.982358 4.712032 42 H 6.410647 3.226026 2.152659 12.919634 4.004136 43 H 3.358020 7.318680 8.674549 7.741227 5.824119 44 H 7.106065 2.102384 2.149528 11.945257 4.950610 45 H 4.108468 8.207091 9.827647 5.631446 7.095064 46 H 2.446466 5.910999 8.072795 5.650423 4.878963 47 H 5.844313 9.637603 11.410548 3.492107 8.893783 48 H 4.842073 7.792422 9.957071 3.492742 7.270021 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813329 4.486576 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450087 5.905616 4.275577 2.218706 19 C 4.435432 4.400205 2.450312 4.832639 5.824595 20 C 4.744326 4.800107 2.441085 4.681993 6.168760 21 C 4.896137 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571911 6.187063 4.756949 2.436324 23 C 5.069576 5.082637 2.795977 5.174546 6.526060 24 C 4.938479 5.579419 7.045115 5.325968 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680371 8.326403 6.619374 4.728363 27 C 5.218733 5.879422 7.078524 5.346612 4.120671 28 C 7.360457 7.819902 9.434205 7.689466 5.975600 29 C 6.581108 7.145167 8.348391 6.620401 5.505803 30 C 7.542310 8.028177 9.449016 7.694505 6.305354 31 C 8.916468 9.353570 10.749553 8.998819 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537844 1.091004 2.743844 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726982 3.781576 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084907 3.426300 5.607261 6.464683 41 H 5.629093 5.707681 3.426358 5.391068 7.026978 42 H 5.086415 2.870324 3.919301 6.387184 5.615920 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010579 7.275201 6.979240 45 H 6.356977 6.821697 8.582013 6.943408 4.859584 46 H 4.565264 5.319928 6.249219 4.562499 3.713307 47 H 8.300213 8.702485 10.410437 8.674008 6.872180 48 H 7.043973 7.603645 8.609306 6.935441 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745313 4.286213 6.826612 4.501884 4.967781 22 C 6.654425 7.289132 1.372956 8.007532 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797271 1.469653 9.267142 9.165167 25 C 4.877489 4.314638 7.252752 5.542821 5.040403 26 C 9.117267 9.143811 2.509710 10.483643 10.510457 27 C 8.134069 7.595431 2.481104 9.431166 8.962640 28 C 10.316568 10.141580 3.778456 11.674564 11.520313 29 C 9.455126 8.764241 3.760558 10.735253 10.121034 30 C 10.473496 9.976805 4.270777 11.794318 11.348970 31 C 11.820107 11.195750 5.699070 13.126224 12.557838 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629020 5.466150 5.742806 34 H 2.891524 4.123743 4.787554 4.167548 5.117436 35 H 4.547952 3.839387 4.089613 5.566168 4.988422 36 H 3.346860 3.002573 5.342230 4.128431 3.842498 37 H 4.527259 4.630622 4.294412 5.488908 5.574103 38 H 4.015299 2.893613 4.928911 5.068977 4.213255 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676850 4.781627 7.099885 4.361797 5.342940 43 H 7.572992 8.328509 2.219779 8.915405 9.581952 44 H 5.763339 4.862447 7.957144 6.323674 5.493019 45 H 9.229158 9.525490 2.744170 10.600337 10.868304 46 H 7.384932 6.650374 2.668779 8.634350 8.002550 47 H 11.240533 11.164844 4.653911 12.608447 12.543371 48 H 9.804633 8.857504 4.628133 11.028442 10.178955 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829660 2.537068 9.800787 0.000000 25 C 2.089270 7.654275 5.589883 7.957353 0.000000 26 C 8.832678 3.023197 11.093404 1.402932 9.030888 27 C 8.047990 3.775624 9.772354 1.402361 7.829773 28 C 9.883731 4.406605 12.200202 2.424394 9.869767 29 C 9.186451 4.956929 11.007032 2.425275 8.778955 30 C 10.048948 5.215254 12.166254 2.801318 9.758995 31 C 11.281067 6.619916 13.437594 4.229629 10.842832 32 H 4.931902 4.210317 4.841204 5.685561 6.023753 33 H 3.201052 3.814158 6.125388 4.663109 3.870510 34 H 2.644231 4.596519 5.107455 6.057411 4.134354 35 H 6.395108 4.866670 5.723217 4.890112 6.515689 36 H 6.130183 5.780591 4.312058 6.390240 6.560777 37 H 6.992296 4.638647 5.929241 5.349201 7.579695 38 H 3.676264 5.656384 5.115773 5.627230 3.138912 39 H 4.673745 7.271877 3.372220 7.420032 4.258734 40 H 5.013411 8.508993 2.162167 9.982610 6.291858 41 H 5.752754 9.428334 2.144646 9.837152 5.505425 42 H 1.081205 6.933275 5.137667 8.217590 3.149055 43 H 7.602557 1.080620 9.816409 2.947110 8.460661 44 H 3.135041 8.473523 6.176477 8.521534 1.081467 45 H 8.943882 2.725098 11.329531 2.165031 9.367218 46 H 7.484457 4.041590 8.876823 2.146438 7.167146 47 H 10.711822 5.065640 13.185146 3.407463 10.756002 48 H 9.546990 5.899341 11.167871 3.408633 8.921585 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702528 5.026047 6.817230 6.260390 7.062944 34 H 7.053639 6.556040 8.283131 7.862530 8.645917 35 H 6.244957 4.653513 7.180722 5.842698 7.012843 36 H 7.699541 6.337432 8.754573 7.578586 8.706209 37 H 6.537520 5.502349 7.626152 6.755794 7.725554 38 H 6.922926 5.327644 7.787147 6.403573 7.564806 39 H 8.795933 7.039957 9.685879 8.116396 9.387825 40 H 11.140773 10.254027 12.380404 11.585558 12.589358 41 H 11.208732 9.502860 12.145385 10.583464 11.865328 42 H 9.153965 8.592599 10.284742 9.786795 10.578084 43 H 2.914425 4.322626 4.250864 5.322121 5.296485 44 H 9.592727 8.247097 10.320222 9.076893 10.086922 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383292 3.255799 0.000000 34 H 10.010164 2.600611 1.779354 0.000000 35 H 8.253070 3.058782 4.262410 4.742005 0.000000 36 H 9.983786 2.497201 4.715113 4.522252 1.776199 37 H 9.031792 2.474098 4.856210 4.871228 1.774236 38 H 8.735673 4.031688 2.595636 3.460936 3.485600 39 H 10.538131 4.316434 4.524815 4.583168 3.536986 40 H 13.947931 4.492467 6.144169 4.647935 6.436405 41 H 13.011155 5.802990 6.595908 6.117647 5.550403 42 H 11.856056 4.892684 3.584184 2.543371 6.828180 43 H 6.630471 5.142544 4.653833 5.377282 5.923115 44 H 11.074986 6.955243 4.764893 5.186570 7.110788 45 H 4.579412 6.841222 5.856298 7.034264 6.728337 46 H 4.595253 5.568598 4.593267 6.087314 3.763454 47 H 2.674679 8.952490 7.678756 9.101131 8.210794 48 H 2.674657 8.044197 6.785283 8.413013 6.041927 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162435 4.703820 2.407403 0.000000 40 H 4.931198 6.133245 6.047598 4.950175 0.000000 41 H 4.514494 6.282100 4.762327 2.498997 4.299214 42 H 6.394145 7.165918 4.506787 5.344411 4.653162 43 H 6.815876 5.598960 6.650973 8.332527 9.348861 44 H 7.244245 8.325867 3.662454 4.640435 7.107588 45 H 8.027114 6.782318 7.417443 9.289702 11.168852 46 H 5.484301 4.851027 4.469569 6.040013 9.508674 47 H 9.750147 8.557803 8.798270 10.735755 13.276489 48 H 7.809723 7.143708 6.524891 8.104717 11.935981 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473569 7.597256 0.000000 44 H 5.767290 4.166342 9.282204 0.000000 45 H 11.639324 9.143384 2.246280 10.010449 0.000000 46 H 8.494856 8.088723 4.796006 7.561268 4.296996 47 H 13.190807 11.066209 4.697559 11.211942 2.451821 48 H 10.536352 10.233375 6.345079 9.105679 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760337 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866282326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2454 740. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000389 -0.000002914 -0.000001942 2 9 0.000000313 -0.000002223 -0.000000723 3 9 -0.000000107 0.000001170 -0.000000188 4 8 -0.000000214 0.000001346 0.000000552 5 7 -0.000000027 -0.000001093 0.000002777 6 7 -0.000000078 -0.000000229 -0.000001173 7 7 -0.000000221 0.000000309 0.000003425 8 7 -0.000000081 -0.000001131 0.000004817 9 7 -0.000000297 0.000002459 -0.000000023 10 6 0.000000059 0.000000018 0.000000076 11 6 0.000000186 -0.000000367 -0.000001484 12 6 0.000000111 -0.000001356 0.000001211 13 6 0.000000014 0.000000346 0.000000052 14 6 0.000000044 0.000001035 -0.000002638 15 6 0.000000309 -0.000000932 -0.000001658 16 6 0.000000109 -0.000000828 -0.000000316 17 6 -0.000000257 0.000001771 0.000000255 18 6 0.000000223 -0.000001038 -0.000001512 19 6 0.000000064 -0.000000558 -0.000000493 20 6 -0.000000284 0.000002067 0.000000258 21 6 -0.000000035 -0.000001725 0.000003491 22 6 0.000000436 -0.000002540 -0.000001671 23 6 -0.000000100 0.000000893 -0.000000126 24 6 0.000000098 -0.000000306 -0.000001088 25 6 -0.000000390 0.000000202 0.000004793 26 6 0.000000118 -0.000001149 -0.000001169 27 6 -0.000000083 0.000001221 -0.000000676 28 6 0.000000155 -0.000000381 -0.000000975 29 6 -0.000000201 0.000001942 -0.000000405 30 6 -0.000000130 0.000001128 -0.000000536 31 6 -0.000000202 0.000001877 -0.000000237 32 1 0.000000257 -0.000001292 -0.000001996 33 1 0.000000078 -0.000001398 0.000001330 34 1 0.000000226 -0.000002368 0.000000811 35 1 -0.000000107 0.000001911 -0.000002244 36 1 -0.000000024 0.000001424 -0.000002700 37 1 0.000000138 0.000000678 -0.000003805 38 1 -0.000000268 0.000001378 0.000001690 39 1 -0.000000337 0.000002674 0.000000595 40 1 0.000000229 -0.000001474 -0.000000761 41 1 -0.000000400 0.000003201 0.000000512 42 1 0.000000170 -0.000002917 0.000003147 43 1 0.000000602 -0.000003469 -0.000001758 44 1 -0.000000444 0.000000999 0.000005641 45 1 0.000000319 -0.000002333 -0.000001437 46 1 -0.000000178 0.000001878 -0.000000605 47 1 0.000000185 -0.000001057 -0.000000979 48 1 -0.000000367 0.000003149 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000032 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 74 86 DE= 3.77D-11 DEPred=-2.84D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00203 0.00287 0.00335 0.00463 Eigenvalues --- 0.00561 0.00992 0.01243 0.01482 0.01586 Eigenvalues --- 0.01612 0.01797 0.01917 0.01944 0.02073 Eigenvalues --- 0.02121 0.02138 0.02150 0.02171 0.02188 Eigenvalues --- 0.02198 0.02206 0.02224 0.02238 0.02249 Eigenvalues --- 0.02268 0.02277 0.02289 0.02305 0.02478 Eigenvalues --- 0.02520 0.02874 0.02995 0.03815 0.04781 Eigenvalues --- 0.04916 0.04981 0.05433 0.05470 0.05620 Eigenvalues --- 0.05703 0.05917 0.06331 0.06631 0.07137 Eigenvalues --- 0.07293 0.08154 0.08960 0.09272 0.12173 Eigenvalues --- 0.12899 0.14304 0.14900 0.15336 0.15923 Eigenvalues --- 0.15999 0.16004 0.16006 0.16012 0.16034 Eigenvalues --- 0.16066 0.16129 0.16157 0.16618 0.16886 Eigenvalues --- 0.17717 0.18371 0.20103 0.21604 0.21930 Eigenvalues --- 0.22456 0.22803 0.23294 0.23588 0.24048 Eigenvalues --- 0.24164 0.24327 0.24658 0.24911 0.24991 Eigenvalues --- 0.25052 0.25205 0.25940 0.26656 0.26838 Eigenvalues --- 0.28114 0.28339 0.29433 0.30336 0.31142 Eigenvalues --- 0.32221 0.33059 0.34018 0.34435 0.34497 Eigenvalues --- 0.34529 0.34568 0.34824 0.35276 0.35342 Eigenvalues --- 0.35405 0.35444 0.35466 0.35532 0.35570 Eigenvalues --- 0.35638 0.35717 0.35897 0.36007 0.36535 Eigenvalues --- 0.36710 0.41204 0.42243 0.42584 0.42801 Eigenvalues --- 0.43069 0.43732 0.45191 0.45577 0.46173 Eigenvalues --- 0.46566 0.47051 0.47577 0.47649 0.47759 Eigenvalues --- 0.48600 0.48935 0.50330 0.50497 0.52499 Eigenvalues --- 0.53229 0.54642 0.56066 0.57384 0.61622 Eigenvalues --- 0.63729 0.65738 1.26609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.30782680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30975 0.69025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 -0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 -0.00000 0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.251869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701221 2.561145 2 9 0 -3.564277 -1.136564 1.728027 3 9 0 -6.998694 -1.092977 -1.444093 4 8 0 -0.864835 0.296949 -1.249640 5 7 0 -2.136043 2.031917 0.742857 6 7 0 1.551061 -1.019855 0.226883 7 7 0 -1.834019 2.740208 -0.365479 8 7 0 -3.515864 3.729758 0.760033 9 7 0 8.659864 0.910516 -1.678165 10 6 0 -1.554995 -0.206807 -0.135049 11 6 0 -0.884038 -1.559995 0.255002 12 6 0 -1.434375 0.798749 1.032772 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801514 -2.504260 -0.945462 15 6 0 0.479775 -1.381609 0.865121 16 6 0 -3.962329 -0.899202 0.459709 17 6 0 -3.507835 -0.231887 -1.769788 18 6 0 2.651017 -0.965467 1.052714 19 6 0 -5.296967 -1.122634 0.166476 20 6 0 -4.838912 -0.442214 -2.115268 21 6 0 -3.140297 2.632357 1.397647 22 6 0 2.402194 -1.304142 2.359770 23 6 0 -5.712392 -0.884579 -1.134755 24 6 0 3.947895 -0.566655 0.487970 25 6 0 -2.691353 3.746108 -0.312049 26 6 0 5.110706 -0.517388 1.271336 27 6 0 4.034028 -0.224376 -0.869249 28 6 0 6.322855 -0.138537 0.720276 29 6 0 5.241317 0.155989 -1.432135 30 6 0 6.395160 0.201105 -0.638450 31 6 0 7.643591 0.592198 -1.211634 32 1 0 -1.525262 -2.012113 1.017889 33 1 0 -0.377246 1.029862 1.187207 34 1 0 -1.850611 0.392111 1.954388 35 1 0 -0.146627 -2.086551 -1.711575 36 1 0 -1.792510 -2.664853 -1.377632 37 1 0 -0.401227 -3.472204 -0.633124 38 1 0 -1.066727 1.250792 -1.305408 39 1 0 -2.801719 0.106031 -2.519869 40 1 0 -5.983992 -1.469833 0.928902 41 1 0 -5.197441 -0.269353 -3.123681 42 1 0 -3.552965 2.246165 2.319365 43 1 0 3.084808 -1.343925 3.196546 44 1 0 -2.712767 4.514244 -1.073022 45 1 0 5.075775 -0.778005 2.323883 46 1 0 3.135971 -0.261128 -1.475351 47 1 0 7.215832 -0.104302 1.335093 48 1 0 5.296891 0.418937 -2.483158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596148 4.267136 6.292371 0.000000 5 N 5.057225 3.612434 6.180056 2.931916 0.000000 6 N 2.560017 5.332330 8.711820 3.122602 4.813966 7 N 5.913710 4.733489 6.521547 2.773188 1.349557 8 N 7.137418 4.961899 6.344056 4.780264 2.187891 9 N 9.346041 12.853883 15.787945 9.554056 11.120723 10 C 3.849515 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655152 2.960625 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917958 4.080563 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222213 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613355 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968310 4.388136 5.656524 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647118 21 C 5.939121 3.807057 6.069664 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124920 5.859973 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635134 11.128238 5.189168 6.620562 25 C 7.055215 5.363244 6.576584 4.013969 2.087977 26 C 4.698414 8.709034 12.423462 6.536478 7.700234 27 C 4.972846 8.081594 11.081780 4.941187 6.764578 28 C 6.072905 9.988343 13.529934 7.465460 8.732945 29 C 6.289797 9.444353 12.303573 6.110504 7.916762 30 C 6.761410 10.323757 13.480320 7.286306 8.834099 31 C 8.185730 11.715226 14.740772 8.513632 10.076411 32 H 2.767327 2.329907 6.071624 3.302971 4.099131 33 H 3.258633 3.891408 7.434633 2.590971 2.072421 34 H 3.393639 2.307539 6.344913 3.353597 2.058699 35 H 4.382891 4.941019 6.928893 2.531852 5.190740 36 H 4.786465 3.888437 5.438709 3.106321 5.164701 37 H 3.829696 4.586407 7.060096 3.847276 5.932811 38 H 5.193024 4.597712 6.379711 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846758 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442253 42 H 5.844782 3.434045 6.098077 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169336 6.683874 44 H 7.989648 6.364163 7.067375 4.607779 3.129213 45 H 4.428913 8.667993 12.652653 7.015443 7.899722 46 H 4.904783 7.478058 10.168794 4.045842 6.162194 47 H 6.771399 10.836545 14.517372 8.493469 9.611021 48 H 7.113952 9.933477 12.431691 6.285166 8.261803 6 7 8 9 10 6 N 0.000000 7 N 5.093891 0.000000 8 N 6.965400 2.252685 0.000000 9 N 7.608588 10.732777 12.733471 0.000000 10 C 3.231041 2.969149 4.488064 10.391004 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587424 2.425713 3.605245 10.452528 1.545800 13 C 4.669504 3.409314 4.386258 11.830019 1.533406 14 C 3.018685 5.376513 7.009949 10.085396 2.550058 15 C 1.298410 4.884403 6.488624 8.867694 2.553583 16 C 5.519623 4.296038 4.660129 12.929244 2.574570 17 C 5.495455 3.688779 4.700499 12.221554 2.546877 18 C 1.376538 5.988226 7.756366 6.861724 4.435863 19 C 6.849066 5.215030 5.202917 14.224259 3.864196 20 C 6.830161 4.713698 5.236713 13.573425 3.841978 21 C 6.059554 2.196954 1.323589 12.315403 3.594884 22 C 2.313969 6.459818 7.932384 7.769689 4.804957 23 C 7.391218 5.364013 5.450418 14.494116 4.329288 24 C 2.453236 6.715225 8.616314 5.392293 5.549724 25 C 6.403352 1.322766 1.352570 11.779515 4.116815 26 C 3.743584 7.843487 9.628986 4.830631 6.819527 27 C 2.828323 6.593672 8.677015 4.831220 5.637068 28 C 4.877517 8.717834 10.571928 3.509223 7.924441 29 C 4.213423 7.607649 9.709049 3.509459 6.928485 30 C 5.069994 8.616319 10.612989 2.590976 7.976514 31 C 6.464284 9.754743 11.758622 1.162664 9.295775 32 H 3.327766 4.959192 6.082604 10.933766 2.142261 33 H 2.973538 2.730990 4.162071 9.481242 2.159816 34 H 4.068083 3.300852 3.916560 11.132577 2.193591 35 H 2.788835 5.287425 7.161707 9.302569 2.828847 36 H 4.057087 5.499169 6.959210 11.051050 2.764492 37 H 3.250394 6.381111 7.969322 10.119472 3.498868 38 H 3.789006 1.921084 4.050875 9.739677 1.932029 39 H 5.268677 3.537898 4.939550 11.520570 2.709161 40 H 7.581052 6.051623 5.758118 15.063379 4.726864 41 H 7.571777 5.289399 5.822699 13.982364 4.712032 42 H 6.410652 3.226026 2.152659 12.919652 4.004136 43 H 3.358020 7.318676 8.674544 7.741225 5.824117 44 H 7.106070 2.102384 2.149528 11.945283 4.950611 45 H 4.108468 8.207054 9.827604 5.631446 7.095049 46 H 2.446468 5.911060 8.072857 5.650422 4.878988 47 H 5.844313 9.637582 11.410521 3.492107 8.893775 48 H 4.842074 7.792480 9.957132 3.492742 7.270042 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813328 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450088 5.905616 4.275577 2.218706 19 C 4.435432 4.400205 2.450312 4.832638 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571907 6.187062 4.756951 2.436324 23 C 5.069577 5.082637 2.795977 5.174545 6.526060 24 C 4.938479 5.579424 7.045116 5.325967 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680360 8.326398 6.619380 4.728362 27 C 5.218735 5.879447 7.078535 5.346601 4.120672 28 C 7.360457 7.819896 9.434203 7.689471 5.975600 29 C 6.581110 7.145192 8.348403 6.620391 5.505804 30 C 7.542311 8.028187 9.449021 7.694503 6.305354 31 C 8.916469 9.353582 10.749559 8.998817 7.715510 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170604 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726982 3.781576 3.745984 39 H 3.762054 3.869205 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607260 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615920 43 H 4.944806 5.449402 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979240 45 H 6.356977 6.821669 8.582001 6.943421 4.859583 46 H 4.565266 5.319971 6.249238 4.562479 3.713309 47 H 8.300213 8.702470 10.410430 8.674017 6.872180 48 H 7.043975 7.603681 8.609323 6.935426 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286213 6.826613 4.501885 4.967781 22 C 6.654424 7.289131 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917262 7.797272 1.469653 9.267143 9.165168 25 C 4.877489 4.314637 7.252753 5.542821 5.040401 26 C 9.117263 9.143806 2.509709 10.483639 10.510453 27 C 8.134079 7.595441 2.481104 9.431175 8.962649 28 C 10.316565 10.141578 3.778455 11.674562 11.520311 29 C 9.455137 8.764252 3.760558 10.735263 10.121043 30 C 10.473501 9.976809 4.270777 11.794322 11.348974 31 C 11.820112 11.195756 5.699070 13.126229 12.557844 32 H 2.736683 3.856286 4.305575 3.967599 4.823021 33 H 4.135622 4.487363 3.629022 5.466150 5.742805 34 H 2.891524 4.123743 4.787555 4.167547 5.117435 35 H 4.547951 3.839386 4.089612 5.566167 4.988422 36 H 3.346858 3.002574 5.342230 4.128429 3.842499 37 H 4.527258 4.630623 4.294412 5.488907 5.574104 38 H 4.015299 2.893612 4.928911 5.068976 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781627 7.099886 4.361798 5.342941 43 H 7.572991 8.328508 2.219779 8.915405 9.581951 44 H 5.763338 4.862446 7.957145 6.323673 5.493017 45 H 9.229147 9.525479 2.744169 10.600328 10.868294 46 H 7.384949 6.650392 2.668780 8.634364 8.002565 47 H 11.240527 11.164838 4.653911 12.608442 12.543366 48 H 9.804648 8.857521 4.628133 11.028456 10.178970 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829666 2.537068 9.800788 0.000000 25 C 2.089270 7.654270 5.589882 7.957359 0.000000 26 C 8.832661 3.023195 11.093401 1.402932 9.030870 27 C 8.048024 3.775624 9.772362 1.402361 7.829812 28 C 9.883721 4.406604 12.200200 2.424394 9.869757 29 C 9.186486 4.956929 11.007041 2.425275 8.778997 30 C 10.048962 5.215254 12.166258 2.801318 9.759011 31 C 11.281084 6.619915 13.437599 4.229629 10.842853 32 H 4.931903 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814153 6.125388 4.663115 3.870510 34 H 2.644231 4.596516 5.107454 6.057416 4.134354 35 H 6.395109 4.866672 5.723216 4.890111 6.515689 36 H 6.130183 5.780592 4.312057 6.390239 6.560777 37 H 6.992296 4.638650 5.929241 5.349199 7.579695 38 H 3.676265 5.656380 5.115772 5.627233 3.138912 39 H 4.673745 7.271876 3.372220 7.420033 4.258733 40 H 5.013411 8.508993 2.162167 9.982612 6.291858 41 H 5.752753 9.428333 2.144646 9.837153 5.505423 42 H 1.081205 6.933270 5.137668 8.217595 3.149054 43 H 7.602552 1.080620 9.816409 2.947109 8.460656 44 H 3.135041 8.473518 6.176475 8.521540 1.081467 45 H 8.943843 2.725095 11.329522 2.165031 9.367177 46 H 7.484512 4.041591 8.876836 2.146438 7.167211 47 H 10.711799 5.065638 13.185141 3.407463 10.755977 48 H 9.547043 5.899341 11.167885 3.408633 8.921649 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702514 5.026078 6.817223 6.260419 7.062955 34 H 7.053629 6.556063 8.283126 7.862553 8.645926 35 H 6.244964 4.653502 7.180727 5.842688 7.012841 36 H 7.699547 6.337422 8.754578 7.578578 8.706207 37 H 6.537531 5.502329 7.626159 6.755776 7.725549 38 H 6.922915 5.327669 7.787140 6.403598 7.564816 39 H 8.795928 7.039968 9.685876 8.116408 9.387830 40 H 11.140769 10.254035 12.380402 11.585567 12.589362 41 H 11.208728 9.502868 12.145383 10.583473 11.865332 42 H 9.153949 8.592630 10.284732 9.786827 10.578097 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592708 8.247138 10.320211 9.076937 10.086940 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383305 3.255798 0.000000 34 H 10.010175 2.600611 1.779354 0.000000 35 H 8.253068 3.058782 4.262411 4.742005 0.000000 36 H 9.983784 2.497200 4.715113 4.522252 1.776199 37 H 9.031785 2.474098 4.856210 4.871228 1.774236 38 H 8.735685 4.031688 2.595636 3.460936 3.485600 39 H 10.538137 4.316435 4.524815 4.583168 3.536986 40 H 13.947935 4.492468 6.144169 4.647935 6.436404 41 H 13.011161 5.802992 6.595908 6.117646 5.550403 42 H 11.856071 4.892684 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653829 5.377279 5.923117 44 H 11.075008 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841222 5.856266 7.034239 6.728350 46 H 4.595253 5.568598 4.593317 6.087350 3.763432 47 H 2.674679 8.952490 7.678739 9.101118 8.210804 48 H 2.674657 8.044197 6.785325 8.413045 6.041912 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162437 4.703821 2.407403 0.000000 40 H 4.931196 6.133244 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344412 4.653163 43 H 6.815877 5.598963 6.650969 8.332525 9.348861 44 H 7.244245 8.325868 3.662454 4.640433 7.107587 45 H 8.027125 6.782341 7.417419 9.289691 11.168843 46 H 5.484284 4.850992 4.469615 6.040032 9.508687 47 H 9.750155 8.557817 8.798256 10.735749 13.276484 48 H 7.809709 7.143679 6.524931 8.104736 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473568 7.597251 0.000000 44 H 5.767288 4.166342 9.282199 0.000000 45 H 11.639314 9.143346 2.246276 10.010407 0.000000 46 H 8.494870 8.088774 4.796007 7.561335 4.296996 47 H 13.190802 11.066186 4.697556 11.211916 2.451821 48 H 10.536367 10.233423 6.345079 9.105748 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864151827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3185 2875. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000452 -0.000002891 -0.000001962 2 9 0.000000305 -0.000002224 -0.000000710 3 9 -0.000000122 0.000001166 -0.000000190 4 8 -0.000000202 0.000001347 0.000000551 5 7 -0.000000022 -0.000001045 0.000002736 6 7 0.000000049 -0.000000179 -0.000001271 7 7 -0.000000237 0.000000296 0.000003451 8 7 -0.000000113 -0.000001127 0.000004814 9 7 -0.000000238 0.000002488 -0.000000046 10 6 0.000000019 0.000000017 0.000000090 11 6 0.000000149 -0.000000360 -0.000001545 12 6 0.000000088 -0.000001316 0.000001213 13 6 -0.000000021 0.000000332 0.000000008 14 6 0.000000038 0.000001011 -0.000002639 15 6 0.000000205 -0.000000981 -0.000001529 16 6 0.000000106 -0.000000818 -0.000000352 17 6 -0.000000238 0.000001764 0.000000294 18 6 0.000000206 -0.000001055 -0.000001348 19 6 0.000000081 -0.000000557 -0.000000473 20 6 -0.000000272 0.000002066 0.000000261 21 6 -0.000000012 -0.000001781 0.000003530 22 6 0.000000393 -0.000002562 -0.000001682 23 6 -0.000000089 0.000000898 -0.000000129 24 6 0.000000096 -0.000000316 -0.000001081 25 6 -0.000000331 0.000000168 0.000004770 26 6 0.000000263 -0.000001134 -0.000001167 27 6 -0.000000082 0.000001262 -0.000000743 28 6 0.000000132 -0.000000388 -0.000001076 29 6 -0.000000067 0.000001985 -0.000000338 30 6 -0.000000013 0.000001162 -0.000000557 31 6 -0.000000490 0.000001776 -0.000000124 32 1 0.000000264 -0.000001287 -0.000001983 33 1 0.000000088 -0.000001397 0.000001332 34 1 0.000000232 -0.000002372 0.000000806 35 1 -0.000000099 0.000001920 -0.000002251 36 1 -0.000000019 0.000001430 -0.000002694 37 1 0.000000141 0.000000673 -0.000003800 38 1 -0.000000265 0.000001394 0.000001682 39 1 -0.000000345 0.000002666 0.000000602 40 1 0.000000222 -0.000001473 -0.000000760 41 1 -0.000000404 0.000003197 0.000000506 42 1 0.000000162 -0.000002908 0.000003158 43 1 0.000000532 -0.000003464 -0.000001832 44 1 -0.000000447 0.000001011 0.000005631 45 1 0.000000352 -0.000002367 -0.000001454 46 1 -0.000000207 0.000001889 -0.000000608 47 1 0.000000154 -0.000001095 -0.000000992 48 1 -0.000000394 0.000003177 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000035 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 74 87 DE= -3.64D-12 DEPred=-7.25D-12 R= 5.02D-01 Trust test= 5.02D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00065 0.00186 0.00289 0.00329 0.00463 Eigenvalues --- 0.00562 0.00992 0.01239 0.01481 0.01599 Eigenvalues --- 0.01608 0.01798 0.01919 0.01948 0.02072 Eigenvalues --- 0.02118 0.02137 0.02150 0.02171 0.02191 Eigenvalues --- 0.02198 0.02206 0.02221 0.02238 0.02249 Eigenvalues --- 0.02268 0.02277 0.02289 0.02309 0.02477 Eigenvalues --- 0.02520 0.02863 0.02970 0.03814 0.04790 Eigenvalues --- 0.04900 0.04978 0.05442 0.05465 0.05619 Eigenvalues --- 0.05701 0.05907 0.06316 0.06622 0.07138 Eigenvalues --- 0.07307 0.08163 0.08919 0.09267 0.12157 Eigenvalues --- 0.12880 0.14243 0.14693 0.15270 0.15926 Eigenvalues --- 0.15998 0.16004 0.16005 0.16010 0.16031 Eigenvalues --- 0.16059 0.16114 0.16156 0.16616 0.16900 Eigenvalues --- 0.17703 0.18357 0.20052 0.21601 0.21795 Eigenvalues --- 0.22453 0.22796 0.23291 0.23552 0.24005 Eigenvalues --- 0.24144 0.24294 0.24671 0.24881 0.24987 Eigenvalues --- 0.25038 0.25110 0.25935 0.26646 0.26820 Eigenvalues --- 0.27955 0.28363 0.29434 0.30241 0.31064 Eigenvalues --- 0.32153 0.33043 0.34014 0.34433 0.34476 Eigenvalues --- 0.34527 0.34556 0.34827 0.35244 0.35345 Eigenvalues --- 0.35404 0.35443 0.35466 0.35519 0.35570 Eigenvalues --- 0.35640 0.35672 0.35883 0.35986 0.36538 Eigenvalues --- 0.36580 0.41157 0.42221 0.42535 0.42789 Eigenvalues --- 0.43070 0.43619 0.45216 0.45573 0.46092 Eigenvalues --- 0.46488 0.47023 0.47557 0.47621 0.47737 Eigenvalues --- 0.48543 0.48918 0.50040 0.50353 0.52490 Eigenvalues --- 0.53224 0.54532 0.56075 0.57383 0.61614 Eigenvalues --- 0.63712 0.65634 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.62877612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29022 0.70978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 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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 0.000019 0.000004 NO Predicted change in Energy=-1.246333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701238 2.561144 2 9 0 -3.564275 -1.136553 1.728033 3 9 0 -6.998698 -1.092969 -1.444080 4 8 0 -0.864834 0.296935 -1.249648 5 7 0 -2.136031 2.031916 0.742845 6 7 0 1.551058 -1.019859 0.226885 7 7 0 -1.834008 2.740201 -0.365496 8 7 0 -3.515846 3.729763 0.760017 9 7 0 8.659852 0.910549 -1.678156 10 6 0 -1.554993 -0.206813 -0.135053 11 6 0 -0.884041 -1.560002 0.255003 12 6 0 -1.434367 0.798748 1.032764 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801519 -2.504271 -0.945457 15 6 0 0.479773 -1.381618 0.865122 16 6 0 -3.962329 -0.899196 0.459714 17 6 0 -3.507837 -0.231895 -1.769787 18 6 0 2.651014 -0.965475 1.052715 19 6 0 -5.296968 -1.122624 0.166486 20 6 0 -4.838915 -0.442218 -2.115264 21 6 0 -3.140282 2.632364 1.397635 22 6 0 2.402193 -1.304157 2.359769 23 6 0 -5.712395 -0.884574 -1.134746 24 6 0 3.947891 -0.566656 0.487972 25 6 0 -2.691338 3.746105 -0.312067 26 6 0 5.110706 -0.517411 1.271333 27 6 0 4.034017 -0.224346 -0.869239 28 6 0 6.322854 -0.138552 0.720274 29 6 0 5.241305 0.156028 -1.432124 30 6 0 6.395152 0.201121 -0.638444 31 6 0 7.643581 0.592224 -1.211626 32 1 0 -1.525265 -2.012116 1.017892 33 1 0 -0.377237 1.029858 1.187195 34 1 0 -1.850603 0.392115 1.954383 35 1 0 -0.146630 -2.086567 -1.711571 36 1 0 -1.792515 -2.664862 -1.377627 37 1 0 -0.401236 -3.472215 -0.633116 38 1 0 -1.066724 1.250778 -1.305419 39 1 0 -2.801721 0.106017 -2.519872 40 1 0 -5.983994 -1.469817 0.928914 41 1 0 -5.197446 -0.269361 -3.123677 42 1 0 -3.552948 2.246178 2.319357 43 1 0 3.084808 -1.343941 3.196545 44 1 0 -2.712752 4.514237 -1.073044 45 1 0 5.075781 -0.778054 2.323873 46 1 0 3.135957 -0.261081 -1.475337 47 1 0 7.215835 -0.104334 1.335087 48 1 0 5.296874 0.418999 -2.483140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596155 4.267136 6.292371 0.000000 5 N 5.057234 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813957 7 N 5.913721 4.733488 6.521546 2.773188 1.349557 8 N 7.137428 4.961898 6.344056 4.780264 2.187891 9 N 9.346041 12.853873 15.787941 9.554046 11.120693 10 C 3.849520 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655161 2.960624 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917954 4.080566 6.375377 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254210 9.968310 4.388136 5.656517 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647118 21 C 5.939130 3.807055 6.069665 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124925 5.859976 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635128 11.128236 5.189165 6.620547 25 C 7.055226 5.363243 6.576583 4.013969 2.087977 26 C 4.698414 8.709031 12.423462 6.536481 7.700232 27 C 4.972846 8.081584 11.081776 4.941173 6.764543 28 C 6.072905 9.988338 13.529933 7.465460 8.732936 29 C 6.289797 9.444342 12.303569 6.110489 7.916725 30 C 6.761410 10.323748 13.480317 7.286299 8.834074 31 C 8.185730 11.715217 14.740769 8.513622 10.076383 32 H 2.767326 2.329908 6.071623 3.302971 4.099132 33 H 3.258644 3.891408 7.434632 2.590971 2.072421 34 H 3.393646 2.307538 6.344912 3.353597 2.058699 35 H 4.382887 4.941022 6.928898 2.531851 5.190740 36 H 4.786461 3.888443 5.438713 3.106318 5.164701 37 H 3.829688 4.586410 7.060098 3.847275 5.932811 38 H 5.193032 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846759 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844790 3.434045 6.098078 4.874761 2.130481 43 H 2.445334 6.812477 11.102950 6.169341 6.683878 44 H 7.989659 6.364162 7.067373 4.607779 3.129213 45 H 4.428912 8.667993 12.652655 7.015451 7.899735 46 H 4.904782 7.478044 10.168788 4.045818 6.162145 47 H 6.771399 10.836542 14.517373 8.493472 9.611020 48 H 7.113952 9.933463 12.431685 6.285145 8.261753 6 7 8 9 10 6 N 0.000000 7 N 5.093883 0.000000 8 N 6.965390 2.252685 0.000000 9 N 7.608588 10.732745 12.733431 0.000000 10 C 3.231037 2.969149 4.488064 10.390993 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587414 2.425713 3.605246 10.452505 1.545800 13 C 4.669501 3.409314 4.386259 11.830011 1.533406 14 C 3.018689 5.376512 7.009950 10.085405 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519620 4.296037 4.660128 12.929236 2.574570 17 C 5.495453 3.688779 4.700501 12.221548 2.546878 18 C 1.376538 5.988221 7.756358 6.861724 4.435861 19 C 6.849064 5.215028 5.202917 14.224252 3.864196 20 C 6.830160 4.713697 5.236714 13.573421 3.841978 21 C 6.059543 2.196954 1.323589 12.315369 3.594885 22 C 2.313969 6.459823 7.932386 7.769688 4.804959 23 C 7.391217 5.364012 5.450418 14.494111 4.329288 24 C 2.453236 6.715212 8.616298 5.392293 5.549719 25 C 6.403343 1.322766 1.352570 11.779478 4.116815 26 C 3.743584 7.843488 9.628984 4.830630 6.819527 27 C 2.828324 6.593635 8.676975 4.831220 5.637054 28 C 4.877517 8.717827 10.571918 3.509223 7.924438 29 C 4.213423 7.607608 9.709003 3.509459 6.928471 30 C 5.069993 8.616293 10.612959 2.590976 7.976505 31 C 6.464283 9.754714 11.758586 1.162664 9.295765 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973526 2.730990 4.162071 9.481216 2.159816 34 H 4.068073 3.300852 3.916560 11.132555 2.193591 35 H 2.788839 5.287424 7.161708 9.302578 2.828847 36 H 4.057090 5.499167 6.959211 11.051058 2.764492 37 H 3.250401 6.381111 7.969323 10.119489 3.498868 38 H 3.789001 1.921084 4.050875 9.739660 1.932029 39 H 5.268676 3.537899 4.939553 11.520565 2.709161 40 H 7.581050 6.051621 5.758117 15.063372 4.726864 41 H 7.571777 5.289399 5.822701 13.982361 4.712032 42 H 6.410641 3.226026 2.152659 12.919617 4.004137 43 H 3.358021 7.318682 8.674547 7.741224 5.824119 44 H 7.106061 2.102384 2.149528 11.945244 4.950611 45 H 4.108467 8.207071 9.827620 5.631446 7.095054 46 H 2.446468 5.911007 8.072802 5.650422 4.878967 47 H 5.844313 9.637584 11.410520 3.492106 8.893775 48 H 4.842074 7.792424 9.957071 3.492742 7.270024 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905614 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832642 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609395 6.111049 5.431428 22 C 3.910861 4.571909 6.187062 4.756949 2.436324 23 C 5.069577 5.082636 2.795977 5.174548 6.526060 24 C 4.938479 5.579411 7.045113 5.325971 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680358 8.326398 6.619379 4.728362 27 C 5.218735 5.879419 7.078526 5.346614 4.120672 28 C 7.360457 7.819889 9.434201 7.689472 5.975600 29 C 6.581110 7.145163 8.348393 6.620404 5.505804 30 C 7.542311 8.028167 9.449014 7.694510 6.305354 31 C 8.916469 9.353560 10.749551 8.998825 7.715509 32 H 1.094338 2.812372 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919303 6.387186 5.615918 43 H 4.944807 5.449404 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356975 6.821678 8.582005 6.943414 4.859582 46 H 4.565266 5.319932 6.249224 4.562499 3.713309 47 H 8.300213 8.702468 10.410431 8.674015 6.872180 48 H 7.043975 7.603644 8.609309 6.935444 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286215 6.826605 4.501885 4.967782 22 C 6.654423 7.289132 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917257 7.797270 1.469653 9.267140 9.165167 25 C 4.877488 4.314638 7.252747 5.542819 5.040401 26 C 9.117262 9.143808 2.509709 10.483638 10.510454 27 C 8.134070 7.595434 2.481104 9.431168 8.962643 28 C 10.316562 10.141578 3.778455 11.674560 11.520311 29 C 9.455127 8.764244 3.760558 10.735255 10.121038 30 C 10.473494 9.976805 4.270777 11.794316 11.348971 31 C 11.820104 11.195751 5.699069 13.126223 12.557840 32 H 2.736683 3.856285 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629014 5.466149 5.742805 34 H 2.891523 4.123743 4.787548 4.167547 5.117435 35 H 4.547955 3.839389 4.089614 5.566172 4.988426 36 H 3.346863 3.002573 5.342231 4.128435 3.842500 37 H 4.527261 4.630623 4.294416 5.488910 5.574104 38 H 4.015298 2.893612 4.928910 5.068976 4.213254 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781629 7.099877 4.361799 5.342943 43 H 7.572990 8.328510 2.219779 8.915403 9.581952 44 H 5.763337 4.862446 7.957140 6.323671 5.493017 45 H 9.229149 9.525484 2.744169 10.600329 10.868298 46 H 7.384936 6.650380 2.668780 8.634354 8.002556 47 H 11.240526 11.164840 4.653910 12.608441 12.543368 48 H 9.804636 8.857509 4.628133 11.028446 10.178961 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829649 2.537068 9.800786 0.000000 25 C 2.089270 7.654274 5.589881 7.957344 0.000000 26 C 8.832658 3.023195 11.093401 1.402932 9.030870 27 C 8.047986 3.775624 9.772356 1.402361 7.829772 28 C 9.883710 4.406604 12.200199 2.424394 9.869748 29 C 9.186445 4.956929 11.007035 2.425275 8.778952 30 C 10.048934 5.215253 12.166254 2.801318 9.758982 31 C 11.281051 6.619915 13.437594 4.229629 10.842819 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201052 3.814156 6.125387 4.663100 3.870510 34 H 2.644231 4.596515 5.107454 6.057403 4.134354 35 H 6.395109 4.866670 5.723220 4.890115 6.515689 36 H 6.130184 5.780591 4.312061 6.390242 6.560777 37 H 6.992297 4.638648 5.929243 5.349207 7.579695 38 H 3.676265 5.656385 5.115772 5.627226 3.138913 39 H 4.673747 7.271878 3.372220 7.420032 4.258735 40 H 5.013410 8.508991 2.162167 9.982608 6.291856 41 H 5.752755 9.428335 2.144646 9.837153 5.505424 42 H 1.081205 6.933270 5.137669 8.217578 3.149054 43 H 7.602554 1.080620 9.816409 2.947109 8.460661 44 H 3.135041 8.473522 6.176474 8.521526 1.081467 45 H 8.943856 2.725095 11.329524 2.165031 9.367194 46 H 7.484462 4.041591 8.876828 2.146438 7.167154 47 H 10.711796 5.065638 13.185142 3.407463 10.755978 48 H 9.546989 5.899341 11.167877 3.408633 8.921587 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388974 33 H 5.702511 5.026044 6.817214 6.260385 7.062933 34 H 7.053625 6.556037 8.283117 7.862526 8.645907 35 H 6.244962 4.653515 7.180728 5.842701 7.012848 36 H 7.699546 6.337433 8.754579 7.578589 8.706214 37 H 6.537530 5.502352 7.626163 6.755799 7.725563 38 H 6.922917 5.327645 7.787138 6.403573 7.564802 39 H 8.795930 7.039960 9.685877 8.116400 9.387827 40 H 11.140767 10.254028 12.380399 11.585559 12.589357 41 H 11.208730 9.502864 12.145385 10.583469 11.865330 42 H 9.153944 8.592595 10.284720 9.786788 10.578069 43 H 2.914423 4.322626 4.250861 5.322120 5.296483 44 H 9.592710 8.247097 10.320203 9.076890 10.086910 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383280 3.255800 0.000000 34 H 10.010154 2.600612 1.779354 0.000000 35 H 8.253075 3.058782 4.262409 4.742004 0.000000 36 H 9.983791 2.497201 4.715112 4.522253 1.776199 37 H 9.031801 2.474098 4.856209 4.871228 1.774236 38 H 8.735668 4.031688 2.595636 3.460936 3.485599 39 H 10.538132 4.316433 4.524815 4.583168 3.536987 40 H 13.947929 4.492467 6.144168 4.647934 6.436409 41 H 13.011158 5.802990 6.595908 6.117646 5.550407 42 H 11.856039 4.892686 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653833 5.377280 5.923115 44 H 11.074973 6.955244 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856277 7.034245 6.728342 46 H 4.595253 5.568600 4.593270 6.087317 3.763453 47 H 2.674679 8.952490 7.678736 9.101114 8.210801 48 H 2.674657 8.044199 6.785281 8.413012 6.041930 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931202 6.133247 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506787 5.344414 4.653163 43 H 6.815876 5.598960 6.650975 8.332528 9.348859 44 H 7.244244 8.325867 3.662454 4.640435 7.107585 45 H 8.027119 6.782330 7.417431 9.289697 11.168843 46 H 5.484300 4.851026 4.469577 6.040019 9.508678 47 H 9.750153 8.557816 8.798260 10.735752 13.276482 48 H 7.809725 7.143711 6.524895 8.104723 11.935984 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473569 7.597251 0.000000 44 H 5.767288 4.166342 9.282206 0.000000 45 H 11.639319 9.143356 2.246276 10.010426 0.000000 46 H 8.494863 8.088727 4.796007 7.561276 4.296996 47 H 13.190805 11.066182 4.697556 11.211918 2.451821 48 H 10.536360 10.233372 6.345079 9.105682 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868787340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2328 1789. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002905 -0.000001904 2 9 0.000000304 -0.000002236 -0.000000688 3 9 -0.000000111 0.000001164 -0.000000190 4 8 -0.000000199 0.000001350 0.000000593 5 7 -0.000000069 -0.000001009 0.000002762 6 7 0.000000089 -0.000000175 -0.000001212 7 7 -0.000000204 0.000000281 0.000003434 8 7 -0.000000126 -0.000001193 0.000004857 9 7 -0.000000282 0.000002473 -0.000000024 10 6 -0.000000025 0.000000031 0.000000057 11 6 0.000000159 -0.000000390 -0.000001542 12 6 0.000000100 -0.000001317 0.000001232 13 6 -0.000000032 0.000000315 0.000000024 14 6 0.000000035 0.000001013 -0.000002622 15 6 0.000000221 -0.000000968 -0.000001583 16 6 0.000000108 -0.000000796 -0.000000435 17 6 -0.000000239 0.000001764 0.000000311 18 6 0.000000212 -0.000001021 -0.000001404 19 6 0.000000095 -0.000000565 -0.000000459 20 6 -0.000000228 0.000002081 0.000000258 21 6 -0.000000028 -0.000001782 0.000003553 22 6 0.000000390 -0.000002560 -0.000001696 23 6 -0.000000132 0.000000883 -0.000000107 24 6 0.000000068 -0.000000319 -0.000001105 25 6 -0.000000303 0.000000189 0.000004741 26 6 0.000000251 -0.000001124 -0.000001157 27 6 -0.000000109 0.000001233 -0.000000671 28 6 0.000000112 -0.000000431 -0.000000867 29 6 -0.000000243 0.000001957 -0.000000441 30 6 -0.000000110 0.000001129 -0.000000519 31 6 -0.000000192 0.000001867 -0.000000267 32 1 0.000000263 -0.000001268 -0.000001991 33 1 0.000000087 -0.000001392 0.000001331 34 1 0.000000241 -0.000002365 0.000000795 35 1 -0.000000098 0.000001919 -0.000002259 36 1 -0.000000013 0.000001429 -0.000002694 37 1 0.000000141 0.000000673 -0.000003804 38 1 -0.000000264 0.000001403 0.000001669 39 1 -0.000000361 0.000002670 0.000000610 40 1 0.000000216 -0.000001478 -0.000000763 41 1 -0.000000410 0.000003199 0.000000500 42 1 0.000000180 -0.000002909 0.000003136 43 1 0.000000482 -0.000003464 -0.000001860 44 1 -0.000000440 0.000001026 0.000005618 45 1 0.000000392 -0.000002329 -0.000001474 46 1 -0.000000185 0.000001848 -0.000000617 47 1 0.000000179 -0.000001061 -0.000000988 48 1 -0.000000359 0.000003162 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 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 74 88 DE= -1.27D-11 DEPred=-1.25D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00206 0.00291 0.00336 0.00460 Eigenvalues --- 0.00560 0.00991 0.01244 0.01483 0.01599 Eigenvalues --- 0.01605 0.01800 0.01936 0.01943 0.02073 Eigenvalues --- 0.02120 0.02138 0.02151 0.02171 0.02190 Eigenvalues --- 0.02198 0.02207 0.02223 0.02238 0.02250 Eigenvalues --- 0.02268 0.02277 0.02289 0.02308 0.02479 Eigenvalues --- 0.02521 0.02882 0.03000 0.03810 0.04784 Eigenvalues --- 0.04897 0.04974 0.05428 0.05474 0.05620 Eigenvalues --- 0.05705 0.05909 0.06343 0.06640 0.07145 Eigenvalues --- 0.07308 0.08155 0.08961 0.09271 0.12192 Eigenvalues --- 0.12895 0.14371 0.14928 0.15340 0.15924 Eigenvalues --- 0.15998 0.16004 0.16006 0.16011 0.16032 Eigenvalues --- 0.16063 0.16132 0.16157 0.16632 0.16887 Eigenvalues --- 0.17744 0.18352 0.20123 0.21601 0.21996 Eigenvalues --- 0.22458 0.22805 0.23296 0.23593 0.24058 Eigenvalues --- 0.24170 0.24334 0.24668 0.24932 0.24994 Eigenvalues --- 0.25046 0.25327 0.25947 0.26690 0.26867 Eigenvalues --- 0.28095 0.28364 0.29438 0.30357 0.31179 Eigenvalues --- 0.32267 0.33067 0.33991 0.34435 0.34508 Eigenvalues --- 0.34528 0.34572 0.34819 0.35280 0.35348 Eigenvalues --- 0.35404 0.35446 0.35466 0.35531 0.35570 Eigenvalues --- 0.35641 0.35740 0.35908 0.36030 0.36530 Eigenvalues --- 0.36705 0.41209 0.42232 0.42586 0.42774 Eigenvalues --- 0.43114 0.43753 0.45233 0.45615 0.46198 Eigenvalues --- 0.46590 0.47041 0.47571 0.47661 0.47767 Eigenvalues --- 0.48567 0.48925 0.50359 0.50572 0.52501 Eigenvalues --- 0.53238 0.54694 0.56084 0.57398 0.61612 Eigenvalues --- 0.63762 0.65663 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.11707368D-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: 0.78285 0.21715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 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1.98258 0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 -0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 0.00000 -0.00000 0.00194 D103 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.041478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701231 2.561145 2 9 0 -3.564276 -1.136555 1.728031 3 9 0 -6.998696 -1.092974 -1.444086 4 8 0 -0.864834 0.296940 -1.249645 5 7 0 -2.136036 2.031917 0.742849 6 7 0 1.551060 -1.019857 0.226885 7 7 0 -1.834014 2.740204 -0.365491 8 7 0 -3.515853 3.729761 0.760023 9 7 0 8.659856 0.910538 -1.678160 10 6 0 -1.554994 -0.206810 -0.135051 11 6 0 -0.884040 -1.559999 0.255003 12 6 0 -1.434370 0.798749 1.032767 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801517 -2.504267 -0.945458 15 6 0 0.479773 -1.381613 0.865122 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507836 -0.231893 -1.769788 18 6 0 2.651015 -0.965472 1.052715 19 6 0 -5.296968 -1.122628 0.166482 20 6 0 -4.838913 -0.442218 -2.115266 21 6 0 -3.140288 2.632362 1.397639 22 6 0 2.402194 -1.304151 2.359770 23 6 0 -5.712393 -0.884577 -1.134749 24 6 0 3.947893 -0.566656 0.487972 25 6 0 -2.691345 3.746106 -0.312061 26 6 0 5.110708 -0.517407 1.271333 27 6 0 4.034021 -0.224354 -0.869241 28 6 0 6.322856 -0.138551 0.720274 29 6 0 5.241308 0.156017 -1.432127 30 6 0 6.395155 0.201115 -0.638446 31 6 0 7.643585 0.592214 -1.211629 32 1 0 -1.525264 -2.012114 1.017891 33 1 0 -0.377240 1.029860 1.187199 34 1 0 -1.850605 0.392114 1.954385 35 1 0 -0.146628 -2.086561 -1.711572 36 1 0 -1.792513 -2.664859 -1.377628 37 1 0 -0.401232 -3.472211 -0.633118 38 1 0 -1.066726 1.250783 -1.305416 39 1 0 -2.801720 0.106020 -2.519871 40 1 0 -5.983993 -1.469822 0.928910 41 1 0 -5.197443 -0.269361 -3.123679 42 1 0 -3.552954 2.246174 2.319360 43 1 0 3.084808 -1.343935 3.196546 44 1 0 -2.712760 4.514239 -1.073037 45 1 0 5.075781 -0.778044 2.323875 46 1 0 3.135961 -0.261093 -1.475340 47 1 0 7.215836 -0.104329 1.335087 48 1 0 5.296879 0.418983 -2.483145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596153 4.267136 6.292371 0.000000 5 N 5.057231 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122601 4.813960 7 N 5.913718 4.733487 6.521546 2.773188 1.349557 8 N 7.137424 4.961897 6.344057 4.780264 2.187891 9 N 9.346041 12.853877 15.787942 9.554049 11.120704 10 C 3.849519 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655158 2.960624 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080566 6.375375 2.818386 5.020786 15 C 1.747005 4.142343 7.832194 3.016248 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465105 17 C 6.249055 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254212 9.968310 4.388137 5.656520 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133879 4.647119 21 C 5.939127 3.807055 6.069666 4.200000 1.340823 22 C 1.710497 6.002162 10.143502 5.124924 5.859975 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635130 11.128237 5.189167 6.620554 25 C 7.055223 5.363242 6.576583 4.013969 2.087977 26 C 4.698415 8.709033 12.423463 6.536482 7.700236 27 C 4.972846 8.081587 11.081777 4.941177 6.764554 28 C 6.072905 9.988341 13.529934 7.465462 8.732942 29 C 6.289797 9.444345 12.303570 6.110494 7.916737 30 C 6.761411 10.323752 13.480318 7.286302 8.834084 31 C 8.185730 11.715221 14.740769 8.513626 10.076394 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258641 3.891408 7.434633 2.590971 2.072421 34 H 3.393643 2.307539 6.344914 3.353597 2.058699 35 H 4.382888 4.941022 6.928896 2.531852 5.190740 36 H 4.786462 3.888441 5.438711 3.106320 5.164701 37 H 3.829690 4.586410 7.060097 3.847276 5.932811 38 H 5.193030 4.597711 6.379710 0.976569 2.439054 39 H 6.457729 4.491120 4.495499 2.324102 3.846759 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442255 42 H 5.844787 3.434044 6.098080 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169340 6.683877 44 H 7.989656 6.364161 7.067374 4.607779 3.129213 45 H 4.428914 8.667996 12.652656 7.015451 7.899736 46 H 4.904782 7.478048 10.168789 4.045825 6.162159 47 H 6.771400 10.836545 14.517374 8.493473 9.611025 48 H 7.113951 9.933467 12.431686 6.285151 8.261768 6 7 8 9 10 6 N 0.000000 7 N 5.093887 0.000000 8 N 6.965394 2.252685 0.000000 9 N 7.608588 10.732757 12.733446 0.000000 10 C 3.231039 2.969149 4.488064 10.390997 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587417 2.425713 3.605245 10.452513 1.545800 13 C 4.669502 3.409313 4.386258 11.830014 1.533406 14 C 3.018688 5.376512 7.009950 10.085402 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296037 4.660128 12.929239 2.574570 17 C 5.495454 3.688779 4.700501 12.221550 2.546877 18 C 1.376538 5.988224 7.756362 6.861724 4.435862 19 C 6.849065 5.215028 5.202917 14.224254 3.864196 20 C 6.830160 4.713697 5.236715 13.573422 3.841978 21 C 6.059547 2.196954 1.323589 12.315381 3.594885 22 C 2.313969 6.459822 7.932386 7.769689 4.804959 23 C 7.391218 5.364012 5.450419 14.494112 4.329288 24 C 2.453236 6.715219 8.616305 5.392293 5.549722 25 C 6.403347 1.322766 1.352570 11.779492 4.116815 26 C 3.743584 7.843492 9.628989 4.830630 6.819528 27 C 2.828323 6.593648 8.676988 4.831220 5.637058 28 C 4.877517 8.717834 10.571925 3.509222 7.924440 29 C 4.213423 7.607622 9.709019 3.509459 6.928475 30 C 5.069993 8.616304 10.612971 2.590976 7.976508 31 C 6.464283 9.754726 11.758600 1.162664 9.295768 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973530 2.730990 4.162071 9.481225 2.159816 34 H 4.068076 3.300852 3.916560 11.132562 2.193591 35 H 2.788838 5.287424 7.161708 9.302574 2.828847 36 H 4.057089 5.499168 6.959211 11.051054 2.764492 37 H 3.250398 6.381111 7.969323 10.119482 3.498868 38 H 3.789004 1.921084 4.050876 9.739666 1.932029 39 H 5.268677 3.537899 4.939554 11.520566 2.709161 40 H 7.581051 6.051621 5.758117 15.063375 4.726865 41 H 7.571777 5.289399 5.822703 13.982362 4.712032 42 H 6.410645 3.226026 2.152659 12.919629 4.004137 43 H 3.358020 7.318681 8.674547 7.741225 5.824118 44 H 7.106066 2.102384 2.149528 11.945260 4.950610 45 H 4.108468 8.207071 9.827621 5.631446 7.095055 46 H 2.446467 5.911023 8.072818 5.650422 4.878973 47 H 5.844313 9.637588 11.410526 3.492106 8.893777 48 H 4.842074 7.792442 9.957090 3.492742 7.270029 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450084 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571909 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579416 7.045114 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680361 8.326399 6.619379 4.728363 27 C 5.218734 5.879428 7.078529 5.346610 4.120672 28 C 7.360457 7.819893 9.434202 7.689471 5.975600 29 C 6.581110 7.145172 8.348396 6.620400 5.505804 30 C 7.542311 8.028175 9.449017 7.694507 6.305354 31 C 8.916468 9.353568 10.749554 8.998821 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829965 4.230685 3.124623 35 H 2.165285 4.185055 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026978 42 H 5.086416 2.870324 3.919304 6.387185 5.615918 43 H 4.944806 5.449404 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356977 6.821679 8.582006 6.943416 4.859583 46 H 4.565265 5.319943 6.249227 4.562492 3.713308 47 H 8.300213 8.702471 10.410432 8.674015 6.872180 48 H 7.043974 7.603655 8.609313 6.935438 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286216 6.826608 4.501885 4.967784 22 C 6.654424 7.289132 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797271 1.469653 9.267141 9.165167 25 C 4.877487 4.314638 7.252751 5.542819 5.040402 26 C 9.117264 9.143808 2.509710 10.483640 10.510455 27 C 8.134073 7.595436 2.481104 9.431170 8.962645 28 C 10.316565 10.141579 3.778455 11.674562 11.520312 29 C 9.455130 8.764246 3.760558 10.735257 10.121039 30 C 10.473497 9.976806 4.270777 11.794319 11.348972 31 C 11.820107 11.195753 5.699069 13.126225 12.557841 32 H 2.736683 3.856285 4.305575 3.967598 4.823019 33 H 4.135622 4.487363 3.629017 5.466150 5.742806 34 H 2.891524 4.123744 4.787550 4.167548 5.117436 35 H 4.547953 3.839388 4.089613 5.566170 4.988423 36 H 3.346861 3.002573 5.342231 4.128433 3.842499 37 H 4.527260 4.630622 4.294414 5.488909 5.574104 38 H 4.015298 2.893612 4.928912 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781630 7.099880 4.361800 5.342944 43 H 7.572991 8.328509 2.219779 8.915404 9.581951 44 H 5.763336 4.862446 7.957144 6.323671 5.493017 45 H 9.229151 9.525484 2.744170 10.600331 10.868299 46 H 7.384939 6.650383 2.668780 8.634356 8.002558 47 H 11.240528 11.164840 4.653911 12.608443 12.543368 48 H 9.804639 8.857512 4.628133 11.028448 10.178963 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039601 8.845012 0.000000 24 C 7.829656 2.537068 9.800787 0.000000 25 C 2.089270 7.654274 5.589881 7.957351 0.000000 26 C 8.832662 3.023196 11.093402 1.402932 9.030875 27 C 8.047998 3.775624 9.772358 1.402361 7.829786 28 C 9.883717 4.406605 12.200200 2.424394 9.869756 29 C 9.186458 4.956929 11.007036 2.425275 8.778967 30 C 10.048944 5.215254 12.166256 2.801318 9.758994 31 C 11.281063 6.619915 13.437596 4.229629 10.842833 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201052 3.814156 6.125388 4.663106 3.870510 34 H 2.644231 4.596515 5.107455 6.057408 4.134354 35 H 6.395110 4.866671 5.723218 4.890113 6.515689 36 H 6.130184 5.780591 4.312059 6.390241 6.560777 37 H 6.992296 4.638648 5.929242 5.349204 7.579695 38 H 3.676265 5.656384 5.115772 5.627231 3.138913 39 H 4.673748 7.271877 3.372220 7.420032 4.258735 40 H 5.013411 8.508992 2.162167 9.982610 6.291856 41 H 5.752756 9.428334 2.144646 9.837153 5.505424 42 H 1.081205 6.933269 5.137671 8.217584 3.149054 43 H 7.602553 1.080620 9.816409 2.947109 8.460660 44 H 3.135041 8.473522 6.176474 8.521534 1.081467 45 H 8.943857 2.725096 11.329526 2.165031 9.367195 46 H 7.484476 4.041591 8.876830 2.146438 7.167171 47 H 10.711801 5.065639 13.185143 3.407463 10.755983 48 H 9.547005 5.899341 11.167879 3.408633 8.921607 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702515 5.026054 6.817219 6.260395 7.062941 34 H 7.053628 6.556045 8.283121 7.862534 8.645914 35 H 6.244962 4.653511 7.180727 5.842697 7.012845 36 H 7.699546 6.337430 8.754578 7.578585 8.706211 37 H 6.537529 5.502344 7.626160 6.755791 7.725557 38 H 6.922920 5.327654 7.787142 6.403582 7.564808 39 H 8.795931 7.039962 9.685878 8.116402 9.387828 40 H 11.140769 10.254030 12.380401 11.585562 12.589359 41 H 11.208730 9.502865 12.145385 10.583469 11.865331 42 H 9.153948 8.592605 10.284726 9.786800 10.578079 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592714 8.247111 10.320211 9.076907 10.086923 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383289 3.255799 0.000000 34 H 10.010161 2.600611 1.779354 0.000000 35 H 8.253072 3.058782 4.262410 4.742005 0.000000 36 H 9.983788 2.497201 4.715112 4.522253 1.776199 37 H 9.031794 2.474098 4.856210 4.871228 1.774236 38 H 8.735675 4.031688 2.595636 3.460937 3.485600 39 H 10.538134 4.316433 4.524815 4.583169 3.536986 40 H 13.947931 4.492468 6.144169 4.647935 6.436407 41 H 13.011158 5.802990 6.595908 6.117647 5.550404 42 H 11.856051 4.892685 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653832 5.377279 5.923116 44 H 11.074988 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841222 5.856278 7.034247 6.728344 46 H 4.595253 5.568599 4.593283 6.087326 3.763447 47 H 2.674679 8.952490 7.678740 9.101117 8.210801 48 H 2.674657 8.044197 6.785294 8.413021 6.041924 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931200 6.133246 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394147 7.165919 4.506788 5.344415 4.653164 43 H 6.815876 5.598961 6.650974 8.332527 9.348859 44 H 7.244245 8.325867 3.662454 4.640435 7.107584 45 H 8.027121 6.782332 7.417431 9.289697 11.168845 46 H 5.484295 4.851015 4.469588 6.040022 9.508681 47 H 9.750153 8.557814 8.798262 10.735752 13.276484 48 H 7.809720 7.143700 6.524906 8.104726 11.935986 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473568 7.597250 0.000000 44 H 5.767289 4.166342 9.282205 0.000000 45 H 11.639319 9.143357 2.246278 10.010427 0.000000 46 H 8.494864 8.088740 4.796007 7.561294 4.296996 47 H 13.190805 11.066187 4.697557 11.211924 2.451821 48 H 10.536361 10.233387 6.345079 9.105704 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866508795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2335 2249. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1544 430. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000383 -0.000002916 -0.000001950 2 9 0.000000322 -0.000002230 -0.000000685 3 9 -0.000000126 0.000001169 -0.000000193 4 8 -0.000000174 0.000001327 0.000000557 5 7 -0.000000151 -0.000001071 0.000002913 6 7 -0.000000029 -0.000000220 -0.000001165 7 7 -0.000000128 0.000000299 0.000003323 8 7 -0.000000064 -0.000001250 0.000004892 9 7 -0.000000299 0.000002467 -0.000000023 10 6 0.000000012 0.000000003 0.000000083 11 6 0.000000171 -0.000000369 -0.000001498 12 6 0.000000144 -0.000001379 0.000001182 13 6 -0.000000041 0.000000335 0.000000024 14 6 0.000000036 0.000001024 -0.000002641 15 6 0.000000303 -0.000000924 -0.000001632 16 6 0.000000100 -0.000000801 -0.000000423 17 6 -0.000000221 0.000001765 0.000000319 18 6 0.000000179 -0.000001035 -0.000001519 19 6 0.000000090 -0.000000554 -0.000000466 20 6 -0.000000271 0.000002071 0.000000251 21 6 -0.000000043 -0.000001678 0.000003458 22 6 0.000000448 -0.000002552 -0.000001644 23 6 -0.000000101 0.000000888 -0.000000102 24 6 0.000000107 -0.000000315 -0.000001089 25 6 -0.000000418 0.000000244 0.000004804 26 6 0.000000185 -0.000001144 -0.000001168 27 6 -0.000000103 0.000001245 -0.000000693 28 6 0.000000117 -0.000000417 -0.000000938 29 6 -0.000000215 0.000001959 -0.000000395 30 6 -0.000000102 0.000001136 -0.000000548 31 6 -0.000000211 0.000001869 -0.000000241 32 1 0.000000268 -0.000001287 -0.000001991 33 1 0.000000083 -0.000001392 0.000001333 34 1 0.000000226 -0.000002360 0.000000803 35 1 -0.000000107 0.000001911 -0.000002246 36 1 -0.000000011 0.000001429 -0.000002693 37 1 0.000000137 0.000000678 -0.000003807 38 1 -0.000000273 0.000001405 0.000001688 39 1 -0.000000346 0.000002666 0.000000604 40 1 0.000000226 -0.000001473 -0.000000761 41 1 -0.000000409 0.000003200 0.000000498 42 1 0.000000191 -0.000002895 0.000003106 43 1 0.000000574 -0.000003470 -0.000001785 44 1 -0.000000435 0.000001010 0.000005620 45 1 0.000000341 -0.000002346 -0.000001450 46 1 -0.000000177 0.000001882 -0.000000603 47 1 0.000000183 -0.000001071 -0.000000982 48 1 -0.000000370 0.000003166 -0.000000125 ------------------------------------------------------------------- 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 0.000000159 RMS 0.000000027 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 89 DE= 3.18D-11 DEPred=-1.04D-12 R=-3.06D+01 Trust test=-3.06D+01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00186 0.00286 0.00332 0.00464 Eigenvalues --- 0.00561 0.00992 0.01241 0.01481 0.01602 Eigenvalues --- 0.01603 0.01798 0.01922 0.01944 0.02073 Eigenvalues --- 0.02117 0.02137 0.02151 0.02171 0.02191 Eigenvalues --- 0.02198 0.02207 0.02222 0.02238 0.02250 Eigenvalues --- 0.02268 0.02277 0.02289 0.02311 0.02478 Eigenvalues --- 0.02520 0.02871 0.02995 0.03813 0.04791 Eigenvalues --- 0.04910 0.04981 0.05450 0.05473 0.05620 Eigenvalues --- 0.05703 0.05911 0.06334 0.06636 0.07143 Eigenvalues --- 0.07329 0.08156 0.08932 0.09271 0.12171 Eigenvalues --- 0.12870 0.14326 0.14741 0.15272 0.15928 Eigenvalues --- 0.15999 0.16004 0.16006 0.16010 0.16030 Eigenvalues --- 0.16058 0.16118 0.16157 0.16613 0.16900 Eigenvalues --- 0.17713 0.18348 0.20100 0.21599 0.21861 Eigenvalues --- 0.22457 0.22797 0.23294 0.23575 0.24019 Eigenvalues --- 0.24140 0.24315 0.24675 0.24917 0.24995 Eigenvalues --- 0.25059 0.25216 0.25944 0.26657 0.26846 Eigenvalues --- 0.28020 0.28417 0.29433 0.30303 0.31102 Eigenvalues --- 0.32206 0.33056 0.34009 0.34434 0.34487 Eigenvalues --- 0.34528 0.34558 0.34825 0.35265 0.35349 Eigenvalues --- 0.35404 0.35445 0.35467 0.35526 0.35571 Eigenvalues --- 0.35646 0.35700 0.35890 0.35996 0.36545 Eigenvalues --- 0.36609 0.41145 0.42210 0.42544 0.42789 Eigenvalues --- 0.43102 0.43638 0.45218 0.45603 0.46146 Eigenvalues --- 0.46517 0.47032 0.47555 0.47630 0.47744 Eigenvalues --- 0.48549 0.48921 0.50131 0.50387 0.52483 Eigenvalues --- 0.53234 0.54550 0.56081 0.57399 0.61615 Eigenvalues --- 0.63766 0.65634 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.18034074D-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= 5.44378251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 -0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-8.457258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701279 2.561146 2 9 0 -3.564271 -1.136519 1.728049 3 9 0 -6.998708 -1.092954 -1.444050 4 8 0 -0.864831 0.296900 -1.249666 5 7 0 -2.136003 2.031918 0.742812 6 7 0 1.551051 -1.019867 0.226893 7 7 0 -1.833981 2.740186 -0.365541 8 7 0 -3.515804 3.729776 0.759968 9 7 0 8.659821 0.910636 -1.678135 10 6 0 -1.554989 -0.206827 -0.135060 11 6 0 -0.884046 -1.560016 0.255011 12 6 0 -1.434348 0.798748 1.032743 13 6 0 -3.029967 -0.450549 -0.476195 14 6 0 -0.801531 -2.504300 -0.945439 15 6 0 0.479768 -1.381636 0.865129 16 6 0 -3.962329 -0.899179 0.459729 17 6 0 -3.507840 -0.231918 -1.769786 18 6 0 2.651010 -0.965494 1.052722 19 6 0 -5.296971 -1.122600 0.166509 20 6 0 -4.838921 -0.442234 -2.115253 21 6 0 -3.140245 2.632383 1.397599 22 6 0 2.402193 -1.304194 2.359772 23 6 0 -5.712401 -0.884567 -1.134724 24 6 0 3.947882 -0.566659 0.487981 25 6 0 -2.691302 3.746097 -0.312121 26 6 0 5.110715 -0.517492 1.271320 27 6 0 4.033986 -0.224252 -0.869207 28 6 0 6.322857 -0.138611 0.720265 29 6 0 5.241267 0.156146 -1.432089 30 6 0 6.395132 0.201163 -0.638429 31 6 0 7.643555 0.592290 -1.211608 32 1 0 -1.525275 -2.012117 1.017904 33 1 0 -0.377214 1.029850 1.187165 34 1 0 -1.850582 0.392130 1.954369 35 1 0 -0.146637 -2.086608 -1.711557 36 1 0 -1.792528 -2.664887 -1.377609 37 1 0 -0.401256 -3.472244 -0.633087 38 1 0 -1.066714 1.250744 -1.305449 39 1 0 -2.801724 0.105975 -2.519879 40 1 0 -5.983996 -1.469773 0.928947 41 1 0 -5.197455 -0.269391 -3.123667 42 1 0 -3.552910 2.246213 2.319328 43 1 0 3.084808 -1.343982 3.196547 44 1 0 -2.712714 4.514219 -1.073108 45 1 0 5.075809 -0.778219 2.323841 46 1 0 3.135912 -0.260928 -1.475289 47 1 0 7.215851 -0.104455 1.335061 48 1 0 5.296819 0.419195 -2.483087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596172 4.267136 6.292370 0.000000 5 N 5.057262 3.612428 6.180056 2.931916 0.000000 6 N 2.560017 5.332317 8.711818 3.122594 4.813932 7 N 5.913751 4.733483 6.521545 2.773188 1.349557 8 N 7.137456 4.961891 6.344056 4.780264 2.187891 9 N 9.346041 12.853846 15.787929 9.554018 11.120615 10 C 3.849534 2.893565 5.668576 1.404423 2.473908 11 C 2.830276 3.087523 6.363493 2.390096 3.835015 12 C 3.655187 2.960622 6.377707 2.405325 1.448134 13 C 5.008280 2.369542 4.135255 2.417592 2.906509 14 C 3.917941 4.080576 6.375384 2.818383 5.020785 15 C 1.747005 4.142338 7.832193 3.016253 4.302275 16 C 5.222216 1.350340 3.589083 3.734585 3.465102 17 C 6.249062 3.613355 3.610214 2.745117 3.649663 18 C 2.535363 6.254201 9.968308 4.388139 5.656502 19 C 6.530157 2.332563 2.343221 4.864606 4.502758 20 C 7.395760 4.108252 2.353429 4.133879 4.647121 21 C 5.939157 3.807049 6.069666 4.200000 1.340823 22 C 1.710497 6.002156 10.143501 5.124938 5.859985 23 C 7.489832 3.587954 1.339288 4.990792 4.982133 24 C 3.975881 7.635114 11.128233 5.189158 6.620514 25 C 7.055256 5.363237 6.576581 4.013969 2.087977 26 C 4.698416 8.709029 12.423466 6.536494 7.700243 27 C 4.972845 8.081552 11.081761 4.941129 6.764442 28 C 6.072907 9.988331 13.529934 7.465464 8.732927 29 C 6.289796 9.444308 12.303552 6.110444 7.916618 30 C 6.761411 10.323727 13.480308 7.286278 8.834012 31 C 8.185730 11.715192 14.740758 8.513597 10.076311 32 H 2.767323 2.329911 6.071618 3.302971 4.099133 33 H 3.258678 3.891407 7.434633 2.590971 2.072421 34 H 3.393667 2.307536 6.344914 3.353597 2.058699 35 H 4.382876 4.941031 6.928909 2.531849 5.190738 36 H 4.786451 3.888457 5.438722 3.106312 5.164702 37 H 3.829666 4.586420 7.060103 3.847274 5.932811 38 H 5.193055 4.597709 6.379709 0.976569 2.439054 39 H 6.457738 4.491120 4.495500 2.324101 3.846764 40 H 6.933485 2.569960 2.608207 5.837237 5.206106 41 H 8.351492 5.192143 2.596899 4.754387 5.442258 42 H 5.844814 3.434038 6.098080 4.874762 2.130481 43 H 2.445335 6.812473 11.102948 6.169356 6.683891 44 H 7.989690 6.364155 7.067371 4.607779 3.129214 45 H 4.428916 8.668006 12.652668 7.015485 7.899795 46 H 4.904779 7.478000 10.168764 4.045741 6.161997 47 H 6.771402 10.836542 14.517379 8.493487 9.611037 48 H 7.113950 9.933420 12.431660 6.285079 8.261607 6 7 8 9 10 6 N 0.000000 7 N 5.093861 0.000000 8 N 6.965365 2.252685 0.000000 9 N 7.608586 10.732662 12.733332 0.000000 10 C 3.231026 2.969149 4.488064 10.390965 0.000000 11 C 2.494444 4.447381 5.929843 10.046222 1.559949 12 C 3.587389 2.425714 3.605246 10.452446 1.545800 13 C 4.669495 3.409313 4.386258 11.829988 1.533406 14 C 3.018699 5.376511 7.009950 10.085425 2.550058 15 C 1.298410 4.884403 6.488620 8.867692 2.553583 16 C 5.519614 4.296034 4.660124 12.929213 2.574570 17 C 5.495450 3.688782 4.700505 12.221530 2.546878 18 C 1.376538 5.988211 7.756343 6.861724 4.435857 19 C 6.849059 5.215025 5.202913 14.224233 3.864197 20 C 6.830158 4.713699 5.236718 13.573407 3.841978 21 C 6.059517 2.196954 1.323589 12.315280 3.594885 22 C 2.313969 6.459838 7.932396 7.769690 4.804965 23 C 7.391214 5.364011 5.450418 14.494096 4.329288 24 C 2.453235 6.715182 8.616261 5.392293 5.549707 25 C 6.403321 1.322766 1.352570 11.779382 4.116815 26 C 3.743583 7.843506 9.628998 4.830630 6.819533 27 C 2.828322 6.593528 8.676859 4.831220 5.637013 28 C 4.877515 8.717824 10.571908 3.509222 7.924436 29 C 4.213422 7.607491 9.708875 3.509459 6.928429 30 C 5.069992 8.616229 10.612883 2.590976 7.976482 31 C 6.464282 9.754638 11.758496 1.162664 9.295738 32 H 3.327768 4.959194 6.082605 10.933768 2.142261 33 H 2.973495 2.730991 4.162072 9.481148 2.159815 34 H 4.068048 3.300852 3.916560 11.132497 2.193591 35 H 2.788848 5.287422 7.161707 9.302596 2.828847 36 H 4.057097 5.499165 6.959213 11.051076 2.764491 37 H 3.250418 6.381110 7.969323 10.119529 3.498868 38 H 3.788990 1.921084 4.050875 9.739612 1.932029 39 H 5.268674 3.537904 4.939559 11.520548 2.709161 40 H 7.581045 6.051618 5.758111 15.063353 4.726865 41 H 7.571777 5.289402 5.822707 13.982350 4.712032 42 H 6.410615 3.226026 2.152659 12.919530 4.004137 43 H 3.358020 7.318701 8.674562 7.741227 5.824126 44 H 7.106041 2.102384 2.149528 11.945143 4.950610 45 H 4.108466 8.207140 9.827692 5.631446 7.095080 46 H 2.446466 5.910843 8.072634 5.650423 4.878903 47 H 5.844312 9.637608 11.410543 3.492106 8.893783 48 H 4.842073 7.792260 9.956891 3.492742 7.269966 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066596 0.000000 15 C 1.504677 2.906201 3.870957 2.486012 0.000000 16 C 3.155066 3.098708 1.395178 3.813339 4.486573 17 C 3.570426 3.635356 1.396259 3.628688 4.915856 18 C 3.672386 4.450066 5.905611 4.275582 2.218706 19 C 4.435434 4.400204 2.450312 4.832651 5.824593 20 C 4.744325 4.800108 2.441085 4.681998 6.168760 21 C 4.896137 2.530894 3.609396 6.111050 5.431424 22 C 3.910861 4.571915 6.187065 4.756944 2.436324 23 C 5.069577 5.082637 2.795977 5.174555 6.526059 24 C 4.938478 5.579382 7.045104 5.325980 3.582492 25 C 5.634062 3.474977 4.213485 6.560472 6.142902 26 C 6.169028 6.680364 8.326403 6.619371 4.728362 27 C 5.218733 5.879338 7.078495 5.346648 4.120670 28 C 7.360456 7.819879 9.434200 7.689470 5.975599 29 C 6.581108 7.145080 8.348360 6.620438 5.505802 30 C 7.542309 8.028118 9.448997 7.694526 6.305353 31 C 8.916466 9.353505 10.749531 8.998843 7.715508 32 H 1.094338 2.812374 2.633424 2.149596 2.107378 33 H 2.798785 1.093063 3.463444 4.149489 2.579417 34 H 2.762768 1.089946 2.829965 4.230686 3.124615 35 H 2.165285 4.185052 3.537852 1.091004 2.743844 36 H 2.170605 4.234956 2.692043 1.092993 3.440920 37 H 2.162965 4.699323 4.008163 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781572 3.745989 39 H 3.762051 3.869208 2.130365 3.645980 4.943627 40 H 5.145078 5.084905 3.426300 5.607274 6.464680 41 H 5.629092 5.707683 3.426358 5.391071 7.026979 42 H 5.086416 2.870324 3.919305 6.387188 5.615913 43 H 4.944807 5.449414 7.188722 5.797069 3.496164 44 H 6.481070 4.457977 5.010577 7.275200 6.979241 45 H 6.356975 6.821722 8.582026 6.943390 4.859583 46 H 4.565263 5.319813 6.249176 4.562555 3.713306 47 H 8.300212 8.702478 10.410438 8.674004 6.872180 48 H 7.043972 7.603534 8.609264 6.935492 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640202 6.814405 0.000000 19 C 1.384617 2.782722 7.998778 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745311 4.286219 6.826587 4.501882 4.967786 22 C 6.654422 7.289136 1.372956 8.007528 8.555849 23 C 2.367540 2.385234 8.645120 1.386524 1.385663 24 C 7.917247 7.797266 1.469653 9.267132 9.165164 25 C 4.877484 4.314641 7.252736 5.542815 5.040404 26 C 9.117263 9.143816 2.509710 10.483640 10.510462 27 C 8.134042 7.595409 2.481103 9.431145 8.962624 28 C 10.316559 10.141581 3.778455 11.674557 11.520314 29 C 9.455097 8.764218 3.760557 10.735231 10.121016 30 C 10.473476 9.976792 4.270777 11.794302 11.348961 31 C 11.820084 11.195735 5.699069 13.126205 12.557827 32 H 2.736681 3.856279 4.305576 3.967595 4.823013 33 H 4.135621 4.487364 3.628996 5.466149 5.742806 34 H 2.891523 4.123745 4.787529 4.167547 5.117437 35 H 4.547963 3.839394 4.089616 5.566182 4.988433 36 H 3.346875 3.002572 5.342234 4.128447 3.842502 37 H 4.527267 4.630622 4.294423 5.488917 5.574105 38 H 4.015297 2.893613 4.928909 5.068974 4.213254 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650604 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676850 4.781634 7.099857 4.361798 5.342948 43 H 7.572989 8.328515 2.219780 8.915401 9.581955 44 H 5.763333 4.862449 7.957131 6.323667 5.493019 45 H 9.229164 9.525505 2.744170 10.600342 10.868317 46 H 7.384895 6.650339 2.668779 8.634321 8.002524 47 H 11.240530 11.164850 4.653911 12.608444 12.543377 48 H 9.804595 8.857469 4.628132 11.028412 10.178929 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829612 2.537069 9.800781 0.000000 25 C 2.089270 7.654289 5.589880 7.957311 0.000000 26 C 8.832667 3.023197 11.093405 1.402932 9.030889 27 C 8.047880 3.775623 9.772337 1.402361 7.829656 28 C 9.883698 4.406606 12.200200 2.424394 9.869744 29 C 9.186329 4.956929 11.007014 2.425275 8.778823 30 C 10.048864 5.215254 12.166243 2.801318 9.758910 31 C 11.280970 6.619916 13.437581 4.229629 10.842732 32 H 4.931905 4.210317 4.841199 5.685562 6.023755 33 H 3.201052 3.814167 6.125388 4.663064 3.870511 34 H 2.644232 4.596515 5.107456 6.057372 4.134354 35 H 6.395109 4.866665 5.723231 4.890123 6.515688 36 H 6.130187 5.780587 4.312070 6.390250 6.560776 37 H 6.992297 4.638639 5.929248 5.349226 7.579695 38 H 3.676265 5.656400 5.115771 5.627212 3.138913 39 H 4.673753 7.271885 3.372220 7.420029 4.258741 40 H 5.013406 8.508986 2.162167 9.982599 6.291850 41 H 5.752760 9.428338 2.144646 9.837152 5.505428 42 H 1.081205 6.933272 5.137671 8.217540 3.149054 43 H 7.602565 1.080620 9.816408 2.947110 8.460680 44 H 3.135041 8.473539 6.176472 8.521494 1.081467 45 H 8.943919 2.725099 11.329539 2.165031 9.367270 46 H 7.484309 4.041589 8.876799 2.146437 7.166982 47 H 10.711813 5.065641 13.185148 3.407462 10.756005 48 H 9.546831 5.899340 11.167847 3.408633 8.921404 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137021 8.074143 7.515977 8.388974 33 H 5.702519 5.025945 6.817203 6.260286 7.062874 34 H 7.053625 6.555963 8.283103 7.862449 8.645858 35 H 6.244953 4.653551 7.180725 5.842736 7.012863 36 H 7.699539 6.337463 8.754577 7.578619 8.706228 37 H 6.537518 5.502415 7.626163 6.755862 7.725596 38 H 6.922935 5.327575 7.787142 6.403500 7.564766 39 H 8.795942 7.039935 9.685883 8.116373 9.387815 40 H 11.140767 10.254007 12.380395 11.585536 12.589341 41 H 11.208739 9.502848 12.145390 10.583451 11.865323 42 H 9.153949 8.592493 10.284705 9.786677 10.578000 43 H 2.914426 4.322625 4.250865 5.322120 5.296485 44 H 9.592732 8.246978 10.320202 9.076756 10.086836 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383216 3.255804 0.000000 34 H 10.010100 2.600615 1.779354 0.000000 35 H 8.253093 3.058782 4.262402 4.742002 0.000000 36 H 9.983808 2.497201 4.715110 4.522257 1.776199 37 H 9.031838 2.474098 4.856207 4.871228 1.774236 38 H 8.735625 4.031688 2.595636 3.460936 3.485597 39 H 10.538117 4.316427 4.524816 4.583170 3.536989 40 H 13.947911 4.492466 6.144168 4.647934 6.436420 41 H 13.011149 5.802983 6.595909 6.117649 5.550414 42 H 11.855960 4.892687 3.584184 2.543372 6.828182 43 H 6.630471 5.142544 4.653848 5.377282 5.923109 44 H 11.074882 6.955244 4.764894 5.186570 7.110787 45 H 4.579412 6.841219 5.856331 7.034281 6.728318 46 H 4.595253 5.568602 4.593128 6.087213 3.763517 47 H 2.674679 8.952489 7.678748 9.101118 8.210789 48 H 2.674657 8.044201 6.785153 8.412912 6.041980 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982987 4.816795 0.000000 39 H 3.162425 4.703815 2.407404 0.000000 40 H 4.931218 6.133256 6.047595 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498998 4.299214 42 H 6.394153 7.165921 4.506788 5.344420 4.653160 43 H 6.815871 5.598950 6.650993 8.332536 9.348853 44 H 7.244242 8.325866 3.662454 4.640440 7.107578 45 H 8.027097 6.782288 7.417481 9.289722 11.168852 46 H 5.484349 4.851124 4.469459 6.039975 9.508648 47 H 9.750143 8.557799 8.798281 10.735765 13.276483 48 H 7.809768 7.143797 6.524788 8.104681 11.935953 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473573 7.597257 0.000000 44 H 5.767292 4.166341 9.282227 0.000000 45 H 11.639338 9.143412 2.246283 10.010507 0.000000 46 H 8.494835 8.088585 4.796005 7.561099 4.296996 47 H 13.190816 11.066193 4.697561 11.211951 2.451821 48 H 10.536331 10.233224 6.345079 9.105487 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760330 0.0623247 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3879415909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3086 1655. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000002887 -0.000001846 2 9 0.000000302 -0.000002236 -0.000000714 3 9 -0.000000099 0.000001163 -0.000000191 4 8 -0.000000212 0.000001365 0.000000588 5 7 0.000000101 -0.000001005 0.000002493 6 7 0.000000208 -0.000000145 -0.000001406 7 7 -0.000000345 0.000000275 0.000003605 8 7 -0.000000266 -0.000000968 0.000004800 9 7 -0.000000249 0.000002468 -0.000000058 10 6 -0.000000065 0.000000124 0.000000052 11 6 0.000000112 -0.000000417 -0.000001623 12 6 0.000000038 -0.000001243 0.000001272 13 6 0.000000006 0.000000298 0.000000065 14 6 0.000000026 0.000001020 -0.000002636 15 6 0.000000078 -0.000001005 -0.000001503 16 6 0.000000142 -0.000000805 -0.000000387 17 6 -0.000000275 0.000001771 0.000000273 18 6 0.000000282 -0.000001069 -0.000001120 19 6 0.000000091 -0.000000578 -0.000000447 20 6 -0.000000205 0.000002093 0.000000258 21 6 0.000000027 -0.000001876 0.000003585 22 6 0.000000347 -0.000002529 -0.000001812 23 6 -0.000000147 0.000000888 -0.000000137 24 6 0.000000066 -0.000000321 -0.000001016 25 6 -0.000000141 0.000000016 0.000004735 26 6 0.000000178 -0.000001129 -0.000001155 27 6 -0.000000102 0.000001213 -0.000000684 28 6 0.000000119 -0.000000401 -0.000000906 29 6 -0.000000172 0.000001956 -0.000000491 30 6 -0.000000091 0.000001129 -0.000000521 31 6 -0.000000264 0.000001856 -0.000000203 32 1 0.000000255 -0.000001273 -0.000001981 33 1 0.000000094 -0.000001412 0.000001334 34 1 0.000000247 -0.000002389 0.000000812 35 1 -0.000000087 0.000001926 -0.000002267 36 1 -0.000000020 0.000001435 -0.000002690 37 1 0.000000147 0.000000665 -0.000003790 38 1 -0.000000256 0.000001389 0.000001676 39 1 -0.000000366 0.000002676 0.000000604 40 1 0.000000211 -0.000001484 -0.000000762 41 1 -0.000000408 0.000003199 0.000000512 42 1 0.000000133 -0.000002948 0.000003216 43 1 0.000000452 -0.000003464 -0.000001908 44 1 -0.000000456 0.000001033 0.000005636 45 1 0.000000368 -0.000002315 -0.000001500 46 1 -0.000000207 0.000001849 -0.000000638 47 1 0.000000172 -0.000001058 -0.000000991 48 1 -0.000000366 0.000003149 -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 0.000000161 RMS 0.000000039 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 74 90 DE= -1.82D-12 DEPred=-8.46D-12 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00217 0.00283 0.00343 0.00462 Eigenvalues --- 0.00560 0.00991 0.01247 0.01485 0.01598 Eigenvalues --- 0.01600 0.01799 0.01926 0.01941 0.02074 Eigenvalues --- 0.02119 0.02137 0.02152 0.02171 0.02191 Eigenvalues --- 0.02199 0.02207 0.02225 0.02239 0.02250 Eigenvalues --- 0.02268 0.02277 0.02289 0.02312 0.02479 Eigenvalues --- 0.02521 0.02881 0.03034 0.03812 0.04811 Eigenvalues --- 0.04921 0.04994 0.05443 0.05488 0.05622 Eigenvalues --- 0.05710 0.05917 0.06365 0.06650 0.07148 Eigenvalues --- 0.07335 0.08155 0.08994 0.09275 0.12229 Eigenvalues --- 0.12914 0.14422 0.15121 0.15533 0.15925 Eigenvalues --- 0.15998 0.16005 0.16006 0.16010 0.16033 Eigenvalues --- 0.16064 0.16155 0.16159 0.16648 0.16898 Eigenvalues --- 0.17755 0.18363 0.20266 0.21596 0.21942 Eigenvalues --- 0.22457 0.22807 0.23298 0.23640 0.24047 Eigenvalues --- 0.24190 0.24415 0.24703 0.24942 0.25000 Eigenvalues --- 0.25053 0.25350 0.25966 0.26684 0.26900 Eigenvalues --- 0.28236 0.28459 0.29450 0.30502 0.31185 Eigenvalues --- 0.32312 0.33138 0.34042 0.34435 0.34511 Eigenvalues --- 0.34530 0.34593 0.34822 0.35295 0.35358 Eigenvalues --- 0.35405 0.35445 0.35467 0.35536 0.35574 Eigenvalues --- 0.35650 0.35762 0.35917 0.36050 0.36555 Eigenvalues --- 0.36949 0.41230 0.42243 0.42654 0.42815 Eigenvalues --- 0.43126 0.44042 0.45233 0.45625 0.46224 Eigenvalues --- 0.46660 0.47066 0.47576 0.47666 0.47788 Eigenvalues --- 0.48647 0.48939 0.50438 0.51146 0.52492 Eigenvalues --- 0.53231 0.54845 0.56084 0.57425 0.61718 Eigenvalues --- 0.63880 0.65852 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.08103758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22114 0.77886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 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 0.000044 0.000004 NO Predicted change in Energy=-2.710928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701251 2.561143 2 9 0 -3.564274 -1.136544 1.728037 3 9 0 -6.998701 -1.092963 -1.444072 4 8 0 -0.864833 0.296926 -1.249653 5 7 0 -2.136024 2.031916 0.742838 6 7 0 1.551056 -1.019861 0.226886 7 7 0 -1.834002 2.740197 -0.365506 8 7 0 -3.515834 3.729766 0.760008 9 7 0 8.659845 0.910572 -1.678149 10 6 0 -1.554992 -0.206817 -0.135055 11 6 0 -0.884042 -1.560006 0.255004 12 6 0 -1.434362 0.798747 1.032759 13 6 0 -3.029967 -0.450544 -0.476197 14 6 0 -0.801522 -2.504279 -0.945454 15 6 0 0.479771 -1.381623 0.865122 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507838 -0.231900 -1.769787 18 6 0 2.651013 -0.965481 1.052716 19 6 0 -5.296969 -1.122617 0.166492 20 6 0 -4.838917 -0.442221 -2.115261 21 6 0 -3.140271 2.632369 1.397628 22 6 0 2.402193 -1.304168 2.359769 23 6 0 -5.712397 -0.884571 -1.134740 24 6 0 3.947889 -0.566657 0.487974 25 6 0 -2.691329 3.746103 -0.312079 26 6 0 5.110707 -0.517425 1.271331 27 6 0 4.034011 -0.224329 -0.869233 28 6 0 6.322853 -0.138560 0.720274 29 6 0 5.241296 0.156052 -1.432116 30 6 0 6.395147 0.201132 -0.638440 31 6 0 7.643575 0.592241 -1.211620 32 1 0 -1.525268 -2.012117 1.017894 33 1 0 -0.377230 1.029855 1.187187 34 1 0 -1.850596 0.392118 1.954380 35 1 0 -0.146632 -2.086577 -1.711569 36 1 0 -1.792519 -2.664868 -1.377624 37 1 0 -0.401242 -3.472223 -0.633111 38 1 0 -1.066721 1.250770 -1.305427 39 1 0 -2.801722 0.106007 -2.519874 40 1 0 -5.983994 -1.469804 0.928923 41 1 0 -5.197448 -0.269368 -3.123674 42 1 0 -3.552936 2.246186 2.319352 43 1 0 3.084808 -1.343955 3.196544 44 1 0 -2.712743 4.514233 -1.073058 45 1 0 5.075785 -0.778084 2.323868 46 1 0 3.135948 -0.261054 -1.475328 47 1 0 7.215836 -0.104353 1.335084 48 1 0 5.296863 0.419038 -2.483129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596159 4.267136 6.292371 0.000000 5 N 5.057242 3.612431 6.180055 2.931916 0.000000 6 N 2.560017 5.332323 8.711819 3.122598 4.813950 7 N 5.913729 4.733486 6.521544 2.773188 1.349557 8 N 7.137435 4.961895 6.344056 4.780265 2.187891 9 N 9.346041 12.853866 15.787938 9.554039 11.120673 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655168 2.960623 6.377706 2.405325 1.448134 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080569 6.375379 2.818385 5.020785 15 C 1.747005 4.142341 7.832194 3.016250 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465103 17 C 6.249058 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254208 9.968309 4.388137 5.656512 19 C 6.530157 2.332563 2.343221 4.864607 4.502758 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939137 3.807053 6.069665 4.200000 1.340823 22 C 1.710497 6.002159 10.143502 5.124928 5.859978 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635124 11.128236 5.189163 6.620538 25 C 7.055234 5.363240 6.576581 4.013969 2.087977 26 C 4.698415 8.709029 12.423463 6.536483 7.700230 27 C 4.972846 8.081577 11.081773 4.941164 6.764520 28 C 6.072905 9.988335 13.529933 7.465460 8.732930 29 C 6.289797 9.444334 12.303566 6.110479 7.916700 30 C 6.761410 10.323743 13.480315 7.286293 8.834057 31 C 8.185730 11.715210 14.740766 8.513616 10.076364 32 H 2.767325 2.329909 6.071622 3.302971 4.099132 33 H 3.258654 3.891407 7.434632 2.590971 2.072421 34 H 3.393651 2.307538 6.344913 3.353597 2.058699 35 H 4.382884 4.941025 6.928901 2.531851 5.190740 36 H 4.786458 3.888447 5.438716 3.106317 5.164701 37 H 3.829682 4.586413 7.060100 3.847275 5.932811 38 H 5.193039 4.597710 6.379709 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846761 40 H 6.933486 2.569960 2.608207 5.837237 5.206107 41 H 8.351490 5.192143 2.596899 4.754387 5.442255 42 H 5.844795 3.434042 6.098079 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169345 6.683881 44 H 7.989668 6.364159 7.067372 4.607780 3.129213 45 H 4.428913 8.667994 12.652657 7.015457 7.899743 46 H 4.904782 7.478035 10.168784 4.045803 6.162115 47 H 6.771400 10.836540 14.517373 8.493474 9.611019 48 H 7.113951 9.933454 12.431680 6.285131 8.261721 6 7 8 9 10 6 N 0.000000 7 N 5.093877 0.000000 8 N 6.965383 2.252685 0.000000 9 N 7.608588 10.732724 12.733405 0.000000 10 C 3.231034 2.969149 4.488064 10.390986 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587407 2.425714 3.605246 10.452489 1.545800 13 C 4.669499 3.409313 4.386259 11.830005 1.533406 14 C 3.018692 5.376512 7.009950 10.085411 2.550058 15 C 1.298410 4.884403 6.488622 8.867694 2.553583 16 C 5.519619 4.296035 4.660127 12.929230 2.574570 17 C 5.495452 3.688779 4.700503 12.221544 2.546878 18 C 1.376538 5.988218 7.756354 6.861724 4.435859 19 C 6.849063 5.215026 5.202915 14.224247 3.864196 20 C 6.830159 4.713697 5.236716 13.573418 3.841978 21 C 6.059536 2.196954 1.323589 12.315345 3.594885 22 C 2.313969 6.459827 7.932388 7.769689 4.804960 23 C 7.391216 5.364011 5.450418 14.494108 4.329288 24 C 2.453236 6.715204 8.616287 5.392293 5.549716 25 C 6.403337 1.322766 1.352570 11.779453 4.116815 26 C 3.743584 7.843489 9.628982 4.830630 6.819527 27 C 2.828323 6.593612 8.676949 4.831220 5.637045 28 C 4.877516 8.717823 10.571910 3.509222 7.924436 29 C 4.213423 7.607582 9.708974 3.509459 6.928462 30 C 5.069993 8.616277 10.612938 2.590976 7.976499 31 C 6.464283 9.754695 11.758562 1.162664 9.295758 32 H 3.327767 4.959193 6.082604 10.933768 2.142261 33 H 2.973517 2.730991 4.162071 9.481197 2.159816 34 H 4.068066 3.300852 3.916560 11.132539 2.193591 35 H 2.788842 5.287424 7.161708 9.302583 2.828847 36 H 4.057092 5.499167 6.959212 11.051063 2.764492 37 H 3.250406 6.381111 7.969323 10.119500 3.498868 38 H 3.788998 1.921084 4.050876 9.739648 1.932029 39 H 5.268676 3.537900 4.939556 11.520561 2.709161 40 H 7.581048 6.051619 5.758114 15.063367 4.726864 41 H 7.571777 5.289399 5.822704 13.982359 4.712032 42 H 6.410633 3.226026 2.152659 12.919593 4.004137 43 H 3.358021 7.318687 8.674551 7.741225 5.824121 44 H 7.106056 2.102384 2.149528 11.945218 4.950611 45 H 4.108467 8.207081 9.827629 5.631446 7.095058 46 H 2.446468 5.910974 8.072767 5.650423 4.878954 47 H 5.844313 9.637584 11.410518 3.492106 8.893775 48 H 4.842074 7.792389 9.957032 3.492742 7.270011 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486574 17 C 3.570427 3.635354 1.396259 3.628688 4.915856 18 C 3.672386 4.450077 5.905613 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832645 5.824595 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431427 22 C 3.910861 4.571910 6.187063 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174550 6.526060 24 C 4.938479 5.579403 7.045110 5.325974 3.582492 25 C 5.634062 3.474977 4.213485 6.560472 6.142902 26 C 6.169029 6.680355 8.326398 6.619379 4.728362 27 C 5.218734 5.879401 7.078519 5.346622 4.120672 28 C 7.360457 7.819883 9.434199 7.689473 5.975599 29 C 6.581110 7.145144 8.348386 6.620412 5.505803 30 C 7.542310 8.028154 9.449010 7.694515 6.305354 31 C 8.916468 9.353545 10.749546 8.998830 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124620 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145077 5.084906 3.426300 5.607267 6.464682 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615916 43 H 4.944806 5.449406 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979241 45 H 6.356975 6.821683 8.582008 6.943411 4.859582 46 H 4.565265 5.319907 6.249214 4.562510 3.713308 47 H 8.300212 8.702466 10.410431 8.674015 6.872180 48 H 7.043974 7.603619 8.609300 6.935454 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814404 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745313 4.286217 6.826599 4.501884 4.967784 22 C 6.654423 7.289133 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797269 1.469653 9.267138 9.165166 25 C 4.877486 4.314639 7.252744 5.542817 5.040402 26 C 9.117261 9.143809 2.509709 10.483637 10.510455 27 C 8.134064 7.595429 2.481104 9.431163 8.962640 28 C 10.316560 10.141578 3.778455 11.674558 11.520311 29 C 9.455120 8.764239 3.760558 10.735250 10.121033 30 C 10.473489 9.976802 4.270777 11.794313 11.348969 31 C 11.820099 11.195747 5.699069 13.126218 12.557837 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629008 5.466149 5.742806 34 H 2.891524 4.123744 4.787542 4.167547 5.117436 35 H 4.547957 3.839390 4.089615 5.566175 4.988428 36 H 3.346866 3.002573 5.342232 4.128438 3.842501 37 H 4.527263 4.630623 4.294418 5.488913 5.574105 38 H 4.015297 2.893612 4.928910 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650608 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676852 4.781632 7.099870 4.361799 5.342945 43 H 7.572990 8.328511 2.219780 8.915402 9.581953 44 H 5.763335 4.862447 7.957138 6.323669 5.493017 45 H 9.229151 9.525487 2.744169 10.600330 10.868301 46 H 7.384928 6.650372 2.668780 8.634348 8.002550 47 H 11.240525 11.164841 4.653910 12.608440 12.543369 48 H 9.804627 8.857501 4.628133 11.028439 10.178955 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829639 2.537068 9.800785 0.000000 25 C 2.089270 7.654278 5.589880 7.957335 0.000000 26 C 8.832655 3.023195 11.093401 1.402932 9.030870 27 C 8.047962 3.775624 9.772353 1.402361 7.829747 28 C 9.883702 4.406604 12.200198 2.424394 9.869743 29 C 9.186418 4.956929 11.007031 2.425275 8.778923 30 C 10.048915 5.215253 12.166252 2.801318 9.758964 31 C 11.281029 6.619915 13.437591 4.229629 10.842797 32 H 4.931904 4.210317 4.841202 5.685562 6.023754 33 H 3.201052 3.814159 6.125388 4.663089 3.870511 34 H 2.644231 4.596514 5.107455 6.057394 4.134354 35 H 6.395110 4.866669 5.723223 4.890117 6.515689 36 H 6.130186 5.780590 4.312064 6.390245 6.560777 37 H 6.992297 4.638646 5.929245 5.349213 7.579695 38 H 3.676265 5.656389 5.115771 5.627223 3.138913 39 H 4.673750 7.271880 3.372220 7.420031 4.258737 40 H 5.013409 8.508989 2.162167 9.982605 6.291853 41 H 5.752757 9.428336 2.144646 9.837153 5.505425 42 H 1.081205 6.933269 5.137670 8.217567 3.149054 43 H 7.602556 1.080620 9.816408 2.947109 8.460666 44 H 3.135041 8.473527 6.176472 8.521518 1.081467 45 H 8.943863 2.725096 11.329526 2.165031 9.367205 46 H 7.484430 4.041590 8.876823 2.146438 7.167120 47 H 10.711793 5.065639 13.185142 3.407463 10.755978 48 H 9.546954 5.899340 11.167871 3.408633 8.921548 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137020 8.074143 7.515976 8.388974 33 H 5.702509 5.026021 6.817207 6.260361 7.062916 34 H 7.053621 6.556020 8.283110 7.862507 8.645893 35 H 6.244962 4.653523 7.180729 5.842710 7.012852 36 H 7.699546 6.337440 8.754580 7.578596 8.706218 37 H 6.537530 5.502366 7.626166 6.755814 7.725572 38 H 6.922920 5.327631 7.787137 6.403557 7.564793 39 H 8.795932 7.039956 9.685878 8.116395 9.387824 40 H 11.140766 10.254024 12.380397 11.585554 12.589353 41 H 11.208732 9.502861 12.145385 10.583466 11.865329 42 H 9.153939 8.592571 10.284711 9.786761 10.578050 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592711 8.247072 10.320199 9.076861 10.086892 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383263 3.255801 0.000000 34 H 10.010139 2.600613 1.779354 0.000000 35 H 8.253081 3.058782 4.262407 4.742004 0.000000 36 H 9.983796 2.497201 4.715112 4.522254 1.776199 37 H 9.031811 2.474098 4.856209 4.871228 1.774236 38 H 8.735658 4.031688 2.595636 3.460936 3.485599 39 H 10.538129 4.316431 4.524815 4.583169 3.536987 40 H 13.947924 4.492467 6.144168 4.647934 6.436412 41 H 13.011156 5.802988 6.595908 6.117647 5.550409 42 H 11.856017 4.892686 3.584183 2.543371 6.828182 43 H 6.630469 5.142544 4.653837 5.377279 5.923114 44 H 11.074950 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856284 7.034248 6.728339 46 H 4.595253 5.568600 4.593240 6.087294 3.763467 47 H 2.674679 8.952490 7.678734 9.101110 8.210801 48 H 2.674657 8.044199 6.785252 8.412989 6.041941 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162431 4.703818 2.407403 0.000000 40 H 4.931207 6.133250 6.047596 4.950175 0.000000 41 H 4.514494 6.282101 4.762326 2.498997 4.299214 42 H 6.394150 7.165920 4.506788 5.344417 4.653162 43 H 6.815875 5.598957 6.650980 8.332530 9.348857 44 H 7.244244 8.325867 3.662455 4.640437 7.107581 45 H 8.027116 6.782324 7.417440 9.289702 11.168843 46 H 5.484310 4.851046 4.469553 6.040011 9.508672 47 H 9.750153 8.557816 8.798262 10.735754 13.276481 48 H 7.809735 7.143730 6.524873 8.104715 11.935978 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473570 7.597251 0.000000 44 H 5.767289 4.166341 9.282212 0.000000 45 H 11.639322 9.143361 2.246277 10.010439 0.000000 46 H 8.494858 8.088697 4.796007 7.561241 4.296996 47 H 13.190807 11.066177 4.697557 11.211920 2.451821 48 H 10.536355 10.233339 6.345079 9.105641 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871569196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 761. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000002888 -0.000001916 2 9 0.000000287 -0.000002226 -0.000000741 3 9 -0.000000135 0.000001158 -0.000000194 4 8 -0.000000200 0.000001370 0.000000570 5 7 0.000000076 -0.000000996 0.000002555 6 7 0.000000173 -0.000000147 -0.000001293 7 7 -0.000000335 0.000000228 0.000003632 8 7 -0.000000197 -0.000000969 0.000004731 9 7 -0.000000291 0.000002483 -0.000000025 10 6 -0.000000029 0.000000055 0.000000066 11 6 0.000000123 -0.000000382 -0.000001553 12 6 0.000000028 -0.000001188 0.000001228 13 6 -0.000000054 0.000000304 -0.000000013 14 6 0.000000026 0.000000984 -0.000002632 15 6 0.000000160 -0.000001006 -0.000001504 16 6 0.000000138 -0.000000818 -0.000000335 17 6 -0.000000238 0.000001764 0.000000314 18 6 0.000000204 -0.000001049 -0.000001268 19 6 0.000000111 -0.000000562 -0.000000434 20 6 -0.000000249 0.000002074 0.000000265 21 6 0.000000092 -0.000001949 0.000003573 22 6 0.000000389 -0.000002557 -0.000001756 23 6 -0.000000089 0.000000909 -0.000000166 24 6 0.000000080 -0.000000326 -0.000001057 25 6 -0.000000245 0.000000107 0.000004750 26 6 0.000000233 -0.000001136 -0.000001181 27 6 -0.000000111 0.000001248 -0.000000695 28 6 0.000000092 -0.000000449 -0.000000869 29 6 -0.000000229 0.000001976 -0.000000447 30 6 -0.000000108 0.000001124 -0.000000506 31 6 -0.000000180 0.000001864 -0.000000269 32 1 0.000000270 -0.000001276 -0.000001989 33 1 0.000000088 -0.000001411 0.000001335 34 1 0.000000240 -0.000002392 0.000000818 35 1 -0.000000082 0.000001935 -0.000002272 36 1 -0.000000019 0.000001436 -0.000002692 37 1 0.000000142 0.000000673 -0.000003799 38 1 -0.000000257 0.000001386 0.000001670 39 1 -0.000000357 0.000002666 0.000000613 40 1 0.000000208 -0.000001480 -0.000000756 41 1 -0.000000408 0.000003196 0.000000510 42 1 0.000000127 -0.000002920 0.000003217 43 1 0.000000472 -0.000003462 -0.000001885 44 1 -0.000000453 0.000001024 0.000005636 45 1 0.000000387 -0.000002342 -0.000001483 46 1 -0.000000191 0.000001867 -0.000000620 47 1 0.000000184 -0.000001074 -0.000000994 48 1 -0.000000366 0.000003175 -0.000000141 ------------------------------------------------------------------- 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 0.000000161 RMS 0.000000026 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 91 DE= 5.55D-11 DEPred=-2.71D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00190 0.00287 0.00330 0.00466 Eigenvalues --- 0.00563 0.00992 0.01241 0.01481 0.01596 Eigenvalues --- 0.01611 0.01798 0.01926 0.01942 0.02072 Eigenvalues --- 0.02115 0.02136 0.02151 0.02171 0.02191 Eigenvalues --- 0.02198 0.02207 0.02222 0.02238 0.02250 Eigenvalues --- 0.02268 0.02277 0.02289 0.02314 0.02478 Eigenvalues --- 0.02520 0.02875 0.02986 0.03811 0.04797 Eigenvalues --- 0.04906 0.04985 0.05452 0.05474 0.05620 Eigenvalues --- 0.05700 0.05912 0.06343 0.06648 0.07148 Eigenvalues --- 0.07352 0.08169 0.08929 0.09265 0.12173 Eigenvalues --- 0.12866 0.14319 0.14725 0.15274 0.15929 Eigenvalues --- 0.15997 0.16005 0.16005 0.16006 0.16022 Eigenvalues --- 0.16048 0.16111 0.16157 0.16625 0.16916 Eigenvalues --- 0.17720 0.18343 0.20122 0.21593 0.21820 Eigenvalues --- 0.22454 0.22792 0.23291 0.23580 0.23974 Eigenvalues --- 0.24127 0.24313 0.24676 0.24908 0.24997 Eigenvalues --- 0.25027 0.25142 0.25945 0.26634 0.26853 Eigenvalues --- 0.28011 0.28377 0.29420 0.30298 0.31111 Eigenvalues --- 0.32239 0.33045 0.34026 0.34435 0.34486 Eigenvalues --- 0.34528 0.34562 0.34830 0.35278 0.35355 Eigenvalues --- 0.35404 0.35446 0.35465 0.35526 0.35569 Eigenvalues --- 0.35648 0.35718 0.35896 0.35990 0.36566 Eigenvalues --- 0.36605 0.41112 0.42206 0.42541 0.42770 Eigenvalues --- 0.43122 0.43628 0.45232 0.45622 0.46167 Eigenvalues --- 0.46512 0.47030 0.47525 0.47629 0.47743 Eigenvalues --- 0.48517 0.48927 0.50074 0.50409 0.52502 Eigenvalues --- 0.53223 0.54506 0.56084 0.57404 0.61604 Eigenvalues --- 0.63748 0.65644 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.98123628D-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: 0.71454 0.28546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00209 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 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D86 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D87 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11932 0.00000 0.00001 0.00000 0.00002 -3.11930 D90 0.02251 0.00000 0.00002 0.00000 0.00002 0.02253 D91 0.02108 0.00000 0.00002 0.00000 0.00002 0.02110 D92 -3.12027 0.00000 0.00002 0.00000 0.00002 -3.12025 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 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=-3.711995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701247 2.561147 2 9 0 -3.564275 -1.136541 1.728038 3 9 0 -6.998699 -1.092970 -1.444074 4 8 0 -0.864833 0.296925 -1.249652 5 7 0 -2.136024 2.031918 0.742834 6 7 0 1.551057 -1.019860 0.226889 7 7 0 -1.834002 2.740197 -0.365511 8 7 0 -3.515835 3.729769 0.760001 9 7 0 8.659842 0.910575 -1.678152 10 6 0 -1.554992 -0.206816 -0.135054 11 6 0 -0.884042 -1.560004 0.255007 12 6 0 -1.434363 0.798750 1.032758 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801522 -2.504279 -0.945449 15 6 0 0.479771 -1.381621 0.865126 16 6 0 -3.962329 -0.899191 0.459718 17 6 0 -3.507837 -0.231904 -1.769788 18 6 0 2.651014 -0.965480 1.052719 19 6 0 -5.296969 -1.122619 0.166491 20 6 0 -4.838915 -0.442227 -2.115262 21 6 0 -3.140272 2.632372 1.397623 22 6 0 2.402193 -1.304166 2.359772 23 6 0 -5.712396 -0.884576 -1.134741 24 6 0 3.947889 -0.566657 0.487976 25 6 0 -2.691329 3.746103 -0.312086 26 6 0 5.110713 -0.517447 1.271327 27 6 0 4.034006 -0.224309 -0.869226 28 6 0 6.322858 -0.138581 0.720268 29 6 0 5.241291 0.156072 -1.432111 30 6 0 6.395146 0.201132 -0.638441 31 6 0 7.643573 0.592243 -1.211622 32 1 0 -1.525268 -2.012114 1.017898 33 1 0 -0.377231 1.029858 1.187187 34 1 0 -1.850598 0.392122 1.954379 35 1 0 -0.146632 -2.086579 -1.711565 36 1 0 -1.792518 -2.664870 -1.377618 37 1 0 -0.401240 -3.472223 -0.633104 38 1 0 -1.066722 1.250769 -1.305428 39 1 0 -2.801720 0.106002 -2.519874 40 1 0 -5.983995 -1.469805 0.928922 41 1 0 -5.197446 -0.269376 -3.123676 42 1 0 -3.552937 2.246192 2.319348 43 1 0 3.084808 -1.343950 3.196548 44 1 0 -2.712743 4.514232 -1.073066 45 1 0 5.075796 -0.778124 2.323859 46 1 0 3.135939 -0.261019 -1.475317 47 1 0 7.215845 -0.104390 1.335073 48 1 0 5.296853 0.419075 -2.483120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596160 4.267137 6.292371 0.000000 5 N 5.057244 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332324 8.711819 3.122598 4.813950 7 N 5.913731 4.733486 6.521546 2.773188 1.349557 8 N 7.137437 4.961896 6.344061 4.780264 2.187891 9 N 9.346041 12.853866 15.787936 9.554037 11.120671 10 C 3.849525 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655170 2.960624 6.377707 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917949 4.080569 6.375377 2.818385 5.020785 15 C 1.747005 4.142342 7.832193 3.016250 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745118 3.649662 18 C 2.535363 6.254209 9.968309 4.388138 5.656514 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939139 3.807054 6.069669 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124929 5.859980 23 C 7.489832 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635125 11.128235 5.189164 6.620540 25 C 7.055236 5.363241 6.576585 4.013969 2.087977 26 C 4.698416 8.709034 12.423465 6.536488 7.700244 27 C 4.972845 8.081573 11.081769 4.941157 6.764509 28 C 6.072906 9.988340 13.529934 7.465464 8.732942 29 C 6.289796 9.444331 12.303561 6.110473 7.916689 30 C 6.761411 10.323743 13.480314 7.286292 8.834058 31 C 8.185730 11.715211 14.740764 8.513614 10.076363 32 H 2.767325 2.329909 6.071621 3.302971 4.099131 33 H 3.258655 3.891408 7.434633 2.590971 2.072421 34 H 3.393654 2.307538 6.344914 3.353597 2.058699 35 H 4.382884 4.941025 6.928899 2.531851 5.190740 36 H 4.786458 3.888446 5.438714 3.106318 5.164701 37 H 3.829681 4.586413 7.060098 3.847275 5.932811 38 H 5.193040 4.597710 6.379710 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846761 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442257 42 H 5.844798 3.434044 6.098084 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169346 6.683883 44 H 7.989669 6.364159 7.067375 4.607779 3.129213 45 H 4.428915 8.668004 12.652663 7.015467 7.899767 46 H 4.904780 7.478028 10.168777 4.045789 6.162090 47 H 6.771401 10.836547 14.517377 8.493481 9.611037 48 H 7.113951 9.933448 12.431673 6.285120 8.261701 6 7 8 9 10 6 N 0.000000 7 N 5.093877 0.000000 8 N 6.965383 2.252685 0.000000 9 N 7.608587 10.732722 12.733403 0.000000 10 C 3.231034 2.969148 4.488065 10.390984 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587408 2.425713 3.605246 10.452488 1.545800 13 C 4.669500 3.409313 4.386260 11.830003 1.533406 14 C 3.018692 5.376511 7.009950 10.085410 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553584 16 C 5.519619 4.296036 4.660128 12.929229 2.574570 17 C 5.495452 3.688780 4.700505 12.221541 2.546878 18 C 1.376538 5.988220 7.756356 6.861724 4.435861 19 C 6.849063 5.215027 5.202918 14.224246 3.864197 20 C 6.830159 4.713698 5.236719 13.573415 3.841978 21 C 6.059536 2.196954 1.323589 12.315343 3.594885 22 C 2.313969 6.459829 7.932391 7.769690 4.804961 23 C 7.391216 5.364012 5.450422 14.494105 4.329288 24 C 2.453236 6.715206 8.616289 5.392293 5.549717 25 C 6.403337 1.322766 1.352570 11.779450 4.116815 26 C 3.743584 7.843503 9.628998 4.830630 6.819532 27 C 2.828322 6.593599 8.676935 4.831220 5.637040 28 C 4.877516 8.717835 10.571924 3.509222 7.924440 29 C 4.213422 7.607569 9.708960 3.509459 6.928456 30 C 5.069992 8.616277 10.612938 2.590976 7.976498 31 C 6.464282 9.754693 11.758560 1.162664 9.295757 32 H 3.327767 4.959192 6.082605 10.933767 2.142261 33 H 2.973518 2.730991 4.162071 9.481197 2.159816 34 H 4.068067 3.300852 3.916560 11.132539 2.193591 35 H 2.788842 5.287423 7.161708 9.302582 2.828847 36 H 4.057092 5.499166 6.959213 11.051062 2.764492 37 H 3.250405 6.381110 7.969323 10.119499 3.498868 38 H 3.788999 1.921083 4.050875 9.739646 1.932029 39 H 5.268675 3.537901 4.939557 11.520558 2.709161 40 H 7.581049 6.051620 5.758117 15.063366 4.726865 41 H 7.571777 5.289400 5.822707 13.982355 4.712032 42 H 6.410634 3.226026 2.152659 12.919592 4.004138 43 H 3.358020 7.318689 8.674553 7.741226 5.824122 44 H 7.106056 2.102384 2.149528 11.945215 4.950610 45 H 4.108467 8.207107 9.827658 5.631446 7.095068 46 H 2.446466 5.910946 8.072740 5.650423 4.878943 47 H 5.844312 9.637603 11.410540 3.492106 8.893782 48 H 4.842073 7.792366 9.957007 3.492742 7.270002 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066592 0.000000 15 C 1.504677 2.906204 3.870958 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431428 22 C 3.910861 4.571912 6.187064 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579405 7.045111 5.325973 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142903 26 C 6.169029 6.680367 8.326403 6.619374 4.728363 27 C 5.218733 5.879392 7.078514 5.346625 4.120671 28 C 7.360456 7.819892 9.434203 7.689469 5.975600 29 C 6.581108 7.145136 8.348381 6.620415 5.505803 30 C 7.542310 8.028154 9.449009 7.694514 6.305353 31 C 8.916467 9.353545 10.749545 8.998829 7.715509 32 H 1.094338 2.812372 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607266 6.464682 41 H 5.629092 5.707682 3.426358 5.391068 7.026978 42 H 5.086416 2.870324 3.919306 6.387187 5.615917 43 H 4.944806 5.449408 7.188720 5.797073 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356977 6.821703 8.582017 6.943403 4.859583 46 H 4.565264 5.319888 6.249205 4.562519 3.713307 47 H 8.300213 8.702480 10.410436 8.674008 6.872180 48 H 7.043973 7.603605 8.609292 6.935460 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286219 6.826601 4.501887 4.967787 22 C 6.654424 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797269 1.469653 9.267138 9.165166 25 C 4.877487 4.314640 7.252746 5.542819 5.040404 26 C 9.117265 9.143812 2.509710 10.483641 10.510458 27 C 8.134060 7.595424 2.481104 9.431159 8.962635 28 C 10.316564 10.141580 3.778455 11.674561 11.520313 29 C 9.455116 8.764233 3.760558 10.735246 10.121028 30 C 10.473489 9.976800 4.270777 11.794312 11.348967 31 C 11.820098 11.195745 5.699069 13.126217 12.557834 32 H 2.736682 3.856282 4.305576 3.967597 4.823017 33 H 4.135622 4.487363 3.629011 5.466150 5.742806 34 H 2.891524 4.123744 4.787544 4.167548 5.117437 35 H 4.547956 3.839389 4.089614 5.566174 4.988426 36 H 3.346865 3.002572 5.342232 4.128437 3.842499 37 H 4.527262 4.630622 4.294416 5.488911 5.574103 38 H 4.015298 2.893612 4.928912 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781634 7.099872 4.361803 5.342948 43 H 7.572991 8.328511 2.219779 8.915403 9.581953 44 H 5.763336 4.862448 7.957140 6.323671 5.493019 45 H 9.229159 9.525495 2.744170 10.600338 10.868308 46 H 7.384920 6.650363 2.668779 8.634340 8.002542 47 H 11.240531 11.164846 4.653911 12.608445 12.543373 48 H 9.804620 8.857493 4.628133 11.028432 10.178946 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039604 8.845012 0.000000 24 C 7.829641 2.537068 9.800785 0.000000 25 C 2.089270 7.654280 5.589883 7.957337 0.000000 26 C 8.832670 3.023197 11.093404 1.402932 9.030886 27 C 8.047950 3.775624 9.772348 1.402361 7.829732 28 C 9.883715 4.406606 12.200201 2.424394 9.869756 29 C 9.186406 4.956929 11.007026 2.425275 8.778908 30 C 10.048915 5.215254 12.166250 2.801318 9.758963 31 C 11.281028 6.619916 13.437589 4.229629 10.842795 32 H 4.931904 4.210317 4.841202 5.685562 6.023754 33 H 3.201051 3.814161 6.125388 4.663092 3.870511 34 H 2.644231 4.596517 5.107456 6.057396 4.134354 35 H 6.395110 4.866669 5.723221 4.890117 6.515689 36 H 6.130186 5.780589 4.312062 6.390244 6.560777 37 H 6.992297 4.638644 5.929243 5.349211 7.579695 38 H 3.676265 5.656391 5.115771 5.627225 3.138912 39 H 4.673751 7.271880 3.372220 7.420031 4.258738 40 H 5.013412 8.508990 2.162167 9.982606 6.291855 41 H 5.752760 9.428336 2.144646 9.837152 5.505427 42 H 1.081205 6.933272 5.137674 8.217569 3.149054 43 H 7.602558 1.080620 9.816409 2.947110 8.460668 44 H 3.135041 8.473529 6.176475 8.521520 1.081467 45 H 8.943890 2.725098 11.329533 2.165031 9.367233 46 H 7.484405 4.041589 8.876815 2.146438 7.167091 47 H 10.711813 5.065640 13.185146 3.407463 10.756000 48 H 9.546933 5.899340 11.167864 3.408633 8.921522 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388973 33 H 5.702522 5.026011 6.817218 6.260352 7.062917 34 H 7.053632 6.556012 8.283119 7.862501 8.645894 35 H 6.244957 4.653527 7.180724 5.842712 7.012851 36 H 7.699541 6.337443 8.754576 7.578599 8.706217 37 H 6.537521 5.502373 7.626157 6.755819 7.725570 38 H 6.922929 5.327621 7.787145 6.403548 7.564792 39 H 8.795936 7.039950 9.685880 8.116389 9.387822 40 H 11.140770 10.254020 12.380400 11.585551 12.589352 41 H 11.208734 9.502856 12.145387 10.583460 11.865326 42 H 9.153954 8.592560 10.284723 9.786751 10.578050 43 H 2.914425 4.322626 4.250864 5.322121 5.296485 44 H 9.592727 8.247056 10.320213 9.076845 10.086891 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383263 3.255800 0.000000 34 H 10.010140 2.600612 1.779354 0.000000 35 H 8.253079 3.058782 4.262407 4.742004 0.000000 36 H 9.983795 2.497201 4.715112 4.522254 1.776199 37 H 9.031810 2.474098 4.856208 4.871228 1.774236 38 H 8.735656 4.031688 2.595636 3.460937 3.485599 39 H 10.538126 4.316431 4.524816 4.583170 3.536986 40 H 13.947924 4.492467 6.144169 4.647935 6.436411 41 H 13.011153 5.802987 6.595909 6.117648 5.550406 42 H 11.856017 4.892686 3.584183 2.543371 6.828182 43 H 6.630471 5.142544 4.653838 5.377282 5.923113 44 H 11.074948 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856306 7.034267 6.728332 46 H 4.595253 5.568600 4.593218 6.087279 3.763477 47 H 2.674679 8.952489 7.678750 9.101124 8.210794 48 H 2.674657 8.044199 6.785237 8.412977 6.041947 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162431 4.703817 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282099 4.762326 2.498997 4.299214 42 H 6.394151 7.165921 4.506788 5.344418 4.653166 43 H 6.815874 5.598956 6.650981 8.332530 9.348858 44 H 7.244244 8.325867 3.662454 4.640437 7.107583 45 H 8.027109 6.782309 7.417456 9.289709 11.168851 46 H 5.484318 4.851061 4.469533 6.040001 9.508666 47 H 9.750147 8.557804 8.798273 10.735758 13.276486 48 H 7.809740 7.143740 6.524856 8.104705 11.935972 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473570 7.597253 0.000000 44 H 5.767292 4.166342 9.282213 0.000000 45 H 11.639328 9.143388 2.246281 10.010467 0.000000 46 H 8.494850 8.088674 4.796006 7.561210 4.296996 47 H 13.190810 11.066196 4.697560 11.211942 2.451821 48 H 10.536346 10.233320 6.345079 9.105612 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870504497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2130 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2423 761. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000432 -0.000002892 -0.000001960 2 9 0.000000304 -0.000002224 -0.000000750 3 9 -0.000000159 0.000001161 -0.000000196 4 8 -0.000000193 0.000001366 0.000000546 5 7 0.000000059 -0.000000973 0.000002543 6 7 0.000000026 -0.000000201 -0.000001255 7 7 -0.000000341 0.000000216 0.000003708 8 7 -0.000000204 -0.000000922 0.000004728 9 7 -0.000000253 0.000002472 -0.000000044 10 6 0.000000010 0.000000045 0.000000099 11 6 0.000000161 -0.000000371 -0.000001502 12 6 0.000000028 -0.000001191 0.000001213 13 6 -0.000000076 0.000000309 -0.000000025 14 6 0.000000033 0.000000999 -0.000002656 15 6 0.000000232 -0.000000962 -0.000001555 16 6 0.000000162 -0.000000813 -0.000000333 17 6 -0.000000220 0.000001766 0.000000337 18 6 0.000000183 -0.000001065 -0.000001360 19 6 0.000000092 -0.000000564 -0.000000453 20 6 -0.000000270 0.000002071 0.000000259 21 6 0.000000141 -0.000002033 0.000003560 22 6 0.000000430 -0.000002540 -0.000001708 23 6 -0.000000062 0.000000908 -0.000000149 24 6 0.000000090 -0.000000321 -0.000001056 25 6 -0.000000262 0.000000119 0.000004722 26 6 0.000000249 -0.000001110 -0.000001183 27 6 -0.000000099 0.000001239 -0.000000748 28 6 0.000000115 -0.000000372 -0.000001047 29 6 -0.000000102 0.000001953 -0.000000367 30 6 -0.000000015 0.000001141 -0.000000515 31 6 -0.000000418 0.000001814 -0.000000157 32 1 0.000000273 -0.000001296 -0.000001988 33 1 0.000000073 -0.000001423 0.000001335 34 1 0.000000241 -0.000002382 0.000000801 35 1 -0.000000096 0.000001924 -0.000002253 36 1 -0.000000019 0.000001432 -0.000002694 37 1 0.000000140 0.000000675 -0.000003802 38 1 -0.000000253 0.000001372 0.000001683 39 1 -0.000000348 0.000002670 0.000000613 40 1 0.000000218 -0.000001481 -0.000000755 41 1 -0.000000410 0.000003202 0.000000507 42 1 0.000000121 -0.000002900 0.000003198 43 1 0.000000559 -0.000003471 -0.000001809 44 1 -0.000000461 0.000001028 0.000005641 45 1 0.000000319 -0.000002316 -0.000001438 46 1 -0.000000189 0.000001857 -0.000000619 47 1 0.000000143 -0.000001047 -0.000000987 48 1 -0.000000383 0.000003128 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000041 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 92 DE= -3.23D-11 DEPred=-3.71D-12 R= 8.70D+00 Trust test= 8.70D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00215 0.00289 0.00344 0.00464 Eigenvalues --- 0.00565 0.00992 0.01246 0.01482 0.01593 Eigenvalues --- 0.01604 0.01792 0.01911 0.01941 0.02073 Eigenvalues --- 0.02116 0.02135 0.02152 0.02171 0.02190 Eigenvalues --- 0.02199 0.02207 0.02226 0.02239 0.02250 Eigenvalues --- 0.02268 0.02277 0.02290 0.02317 0.02479 Eigenvalues --- 0.02521 0.02884 0.03026 0.03812 0.04789 Eigenvalues --- 0.04919 0.04987 0.05430 0.05486 0.05623 Eigenvalues --- 0.05709 0.05921 0.06367 0.06661 0.07152 Eigenvalues --- 0.07351 0.08161 0.08994 0.09276 0.12208 Eigenvalues --- 0.12932 0.14413 0.15088 0.15508 0.15928 Eigenvalues --- 0.15998 0.16004 0.16006 0.16008 0.16029 Eigenvalues --- 0.16067 0.16153 0.16168 0.16640 0.16900 Eigenvalues --- 0.17751 0.18348 0.20292 0.21597 0.21954 Eigenvalues --- 0.22456 0.22808 0.23298 0.23645 0.24050 Eigenvalues --- 0.24178 0.24403 0.24681 0.24950 0.25000 Eigenvalues --- 0.25042 0.25389 0.25979 0.26677 0.26954 Eigenvalues --- 0.28242 0.28426 0.29447 0.30574 0.31219 Eigenvalues --- 0.32353 0.33102 0.34051 0.34434 0.34510 Eigenvalues --- 0.34533 0.34594 0.34822 0.35300 0.35358 Eigenvalues --- 0.35405 0.35445 0.35468 0.35539 0.35575 Eigenvalues --- 0.35656 0.35761 0.35931 0.36049 0.36562 Eigenvalues --- 0.36959 0.41216 0.42219 0.42642 0.42814 Eigenvalues --- 0.43128 0.44024 0.45245 0.45630 0.46246 Eigenvalues --- 0.46682 0.47080 0.47573 0.47676 0.47817 Eigenvalues --- 0.48640 0.48944 0.50458 0.51171 0.52550 Eigenvalues --- 0.53231 0.55067 0.56091 0.57426 0.61666 Eigenvalues --- 0.63825 0.65998 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.21903378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27864 0.72136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95563 0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94173 0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 0.00000 -0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 0.00000 -0.00000 0.00000 1.92532 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 A41 2.15793 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 -0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 -0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07752 0.00000 0.00000 -0.00000 0.00000 2.07752 A47 2.20519 -0.00000 -0.00000 0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 -0.00000 0.00000 2.12404 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 0.00000 2.09512 A54 1.92683 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-3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 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 0.000008 0.000004 NO Predicted change in Energy=-7.495153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701249 2.561145 2 9 0 -3.564275 -1.136545 1.728037 3 9 0 -6.998700 -1.092967 -1.444074 4 8 0 -0.864833 0.296927 -1.249652 5 7 0 -2.136024 2.031917 0.742837 6 7 0 1.551056 -1.019861 0.226887 7 7 0 -1.834002 2.740197 -0.365507 8 7 0 -3.515834 3.729768 0.760006 9 7 0 8.659843 0.910573 -1.678151 10 6 0 -1.554992 -0.206816 -0.135054 11 6 0 -0.884042 -1.560005 0.255005 12 6 0 -1.434363 0.798748 1.032760 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801522 -2.504278 -0.945452 15 6 0 0.479771 -1.381622 0.865124 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507837 -0.231901 -1.769787 18 6 0 2.651013 -0.965480 1.052717 19 6 0 -5.296969 -1.122619 0.166491 20 6 0 -4.838916 -0.442223 -2.115262 21 6 0 -3.140272 2.632370 1.397626 22 6 0 2.402193 -1.304167 2.359770 23 6 0 -5.712396 -0.884573 -1.134741 24 6 0 3.947889 -0.566657 0.487975 25 6 0 -2.691328 3.746103 -0.312081 26 6 0 5.110709 -0.517432 1.271330 27 6 0 4.034009 -0.224324 -0.869231 28 6 0 6.322855 -0.138567 0.720272 29 6 0 5.241295 0.156057 -1.432115 30 6 0 6.395147 0.201132 -0.638441 31 6 0 7.643574 0.592242 -1.211622 32 1 0 -1.525268 -2.012115 1.017895 33 1 0 -0.377231 1.029856 1.187188 34 1 0 -1.850598 0.392119 1.954380 35 1 0 -0.146632 -2.086577 -1.711568 36 1 0 -1.792519 -2.664869 -1.377622 37 1 0 -0.401241 -3.472222 -0.633108 38 1 0 -1.066721 1.250770 -1.305426 39 1 0 -2.801721 0.106006 -2.519873 40 1 0 -5.983995 -1.469806 0.928921 41 1 0 -5.197447 -0.269370 -3.123675 42 1 0 -3.552937 2.246189 2.319351 43 1 0 3.084808 -1.343953 3.196546 44 1 0 -2.712741 4.514233 -1.073060 45 1 0 5.075789 -0.778096 2.323865 46 1 0 3.135946 -0.261045 -1.475325 47 1 0 7.215839 -0.104364 1.335080 48 1 0 5.296860 0.419048 -2.483127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596159 4.267136 6.292371 0.000000 5 N 5.057242 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711819 3.122598 4.813950 7 N 5.913729 4.733487 6.521546 2.773188 1.349557 8 N 7.137436 4.961898 6.344060 4.780264 2.187891 9 N 9.346041 12.853866 15.787937 9.554038 11.120672 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655168 2.960624 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080569 6.375378 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016249 4.302277 16 C 5.222215 1.350340 3.589083 3.734585 3.465105 17 C 6.249058 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388137 5.656513 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939138 3.807055 6.069668 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124928 5.859979 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635125 11.128236 5.189163 6.620540 25 C 7.055234 5.363242 6.576584 4.013968 2.087977 26 C 4.698415 8.709031 12.423464 6.536484 7.700235 27 C 4.972846 8.081576 11.081772 4.941162 6.764518 28 C 6.072906 9.988337 13.529933 7.465461 8.732934 29 C 6.289797 9.444334 12.303564 6.110477 7.916698 30 C 6.761410 10.323743 13.480314 7.286293 8.834058 31 C 8.185730 11.715211 14.740765 8.513615 10.076364 32 H 2.767325 2.329909 6.071622 3.302971 4.099132 33 H 3.258653 3.891408 7.434633 2.590971 2.072421 34 H 3.393653 2.307538 6.344913 3.353597 2.058699 35 H 4.382884 4.941024 6.928900 2.531851 5.190740 36 H 4.786458 3.888446 5.438715 3.106317 5.164701 37 H 3.829682 4.586413 7.060099 3.847275 5.932811 38 H 5.193039 4.597711 6.379710 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442256 42 H 5.844797 3.434045 6.098082 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169345 6.683882 44 H 7.989668 6.364161 7.067375 4.607779 3.129213 45 H 4.428914 8.667998 12.652660 7.015460 7.899751 46 H 4.904781 7.478033 10.168781 4.045799 6.162108 47 H 6.771400 10.836543 14.517374 8.493476 9.611025 48 H 7.113951 9.933452 12.431678 6.285128 8.261716 6 7 8 9 10 6 N 0.000000 7 N 5.093877 0.000000 8 N 6.965383 2.252685 0.000000 9 N 7.608587 10.732723 12.733404 0.000000 10 C 3.231034 2.969148 4.488065 10.390985 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587408 2.425713 3.605246 10.452490 1.545800 13 C 4.669500 3.409313 4.386260 11.830005 1.533406 14 C 3.018692 5.376511 7.009951 10.085410 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519619 4.296036 4.660129 12.929230 2.574570 17 C 5.495452 3.688780 4.700504 12.221543 2.546878 18 C 1.376538 5.988219 7.756355 6.861724 4.435860 19 C 6.849063 5.215027 5.202918 14.224247 3.864197 20 C 6.830159 4.713698 5.236718 13.573416 3.841978 21 C 6.059537 2.196954 1.323589 12.315345 3.594885 22 C 2.313969 6.459827 7.932389 7.769689 4.804961 23 C 7.391216 5.364012 5.450421 14.494106 4.329288 24 C 2.453236 6.715205 8.616289 5.392293 5.549717 25 C 6.403337 1.322766 1.352570 11.779451 4.116815 26 C 3.743584 7.843493 9.628987 4.830630 6.819529 27 C 2.828323 6.593609 8.676946 4.831220 5.637044 28 C 4.877516 8.717827 10.571915 3.509222 7.924438 29 C 4.213423 7.607579 9.708970 3.509459 6.928460 30 C 5.069993 8.616277 10.612939 2.590976 7.976499 31 C 6.464283 9.754694 11.758561 1.162664 9.295758 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973518 2.730991 4.162071 9.481198 2.159816 34 H 4.068067 3.300852 3.916560 11.132541 2.193591 35 H 2.788842 5.287423 7.161708 9.302582 2.828847 36 H 4.057092 5.499166 6.959213 11.051062 2.764492 37 H 3.250405 6.381110 7.969323 10.119499 3.498868 38 H 3.788999 1.921083 4.050875 9.739647 1.932029 39 H 5.268676 3.537900 4.939556 11.520559 2.709161 40 H 7.581049 6.051621 5.758118 15.063367 4.726865 41 H 7.571777 5.289400 5.822706 13.982357 4.712032 42 H 6.410634 3.226026 2.152659 12.919594 4.004138 43 H 3.358020 7.318688 8.674552 7.741226 5.824121 44 H 7.106056 2.102384 2.149528 11.945216 4.950610 45 H 4.108467 8.207089 9.827638 5.631446 7.095062 46 H 2.446467 5.910966 8.072760 5.650423 4.878951 47 H 5.844312 9.637590 11.410525 3.492106 8.893777 48 H 4.842074 7.792383 9.957025 3.492742 7.270009 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570427 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450078 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832644 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431428 22 C 3.910861 4.571911 6.187063 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579405 7.045111 5.325973 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680360 8.326400 6.619377 4.728362 27 C 5.218734 5.879399 7.078518 5.346622 4.120672 28 C 7.360457 7.819887 9.434201 7.689471 5.975600 29 C 6.581109 7.145143 8.348384 6.620412 5.505803 30 C 7.542310 8.028155 9.449010 7.694514 6.305354 31 C 8.916468 9.353546 10.749546 8.998829 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089946 2.829964 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145077 5.084906 3.426300 5.607266 6.464682 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919306 6.387187 5.615917 43 H 4.944806 5.449408 7.188720 5.797073 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821690 8.582011 6.943409 4.859583 46 H 4.565265 5.319903 6.249212 4.562512 3.713308 47 H 8.300213 8.702471 10.410433 8.674013 6.872180 48 H 7.043974 7.603617 8.609297 6.935455 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286218 6.826600 4.501887 4.967786 22 C 6.654424 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797269 1.469653 9.267138 9.165166 25 C 4.877488 4.314639 7.252744 5.542820 5.040403 26 C 9.117263 9.143810 2.509710 10.483639 10.510456 27 C 8.134063 7.595427 2.481104 9.431162 8.962638 28 C 10.316562 10.141578 3.778455 11.674560 11.520312 29 C 9.455119 8.764237 3.760558 10.735249 10.121031 30 C 10.473489 9.976801 4.270777 11.794313 11.348968 31 C 11.820099 11.195746 5.699069 13.126218 12.557836 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629010 5.466150 5.742806 34 H 2.891524 4.123744 4.787544 4.167547 5.117436 35 H 4.547956 3.839390 4.089615 5.566174 4.988426 36 H 3.346865 3.002573 5.342232 4.128437 3.842500 37 H 4.527262 4.630622 4.294417 5.488912 5.574104 38 H 4.015298 2.893612 4.928910 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781633 7.099872 4.361802 5.342947 43 H 7.572991 8.328511 2.219779 8.915403 9.581953 44 H 5.763337 4.862447 7.957138 6.323671 5.493019 45 H 9.229154 9.525490 2.744169 10.600333 10.868304 46 H 7.384926 6.650369 2.668779 8.634345 8.002547 47 H 11.240528 11.164842 4.653911 12.608442 12.543370 48 H 9.804625 8.857498 4.628133 11.028437 10.178952 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039603 8.845012 0.000000 24 C 7.829640 2.537068 9.800785 0.000000 25 C 2.089270 7.654279 5.589882 7.957336 0.000000 26 C 8.832660 3.023196 11.093402 1.402932 9.030875 27 C 8.047960 3.775624 9.772351 1.402361 7.829743 28 C 9.883707 4.406605 12.200199 2.424394 9.869747 29 C 9.186415 4.956929 11.007029 2.425275 8.778919 30 C 10.048915 5.215254 12.166251 2.801318 9.758963 31 C 11.281030 6.619915 13.437590 4.229629 10.842796 32 H 4.931905 4.210317 4.841202 5.685562 6.023754 33 H 3.201051 3.814160 6.125388 4.663091 3.870511 34 H 2.644231 4.596516 5.107455 6.057396 4.134354 35 H 6.395110 4.866669 5.723222 4.890117 6.515689 36 H 6.130186 5.780590 4.312062 6.390244 6.560777 37 H 6.992298 4.638645 5.929244 5.349212 7.579695 38 H 3.676265 5.656389 5.115771 5.627224 3.138912 39 H 4.673750 7.271880 3.372220 7.420031 4.258737 40 H 5.013412 8.508990 2.162167 9.982606 6.291856 41 H 5.752759 9.428336 2.144646 9.837152 5.505426 42 H 1.081205 6.933271 5.137673 8.217569 3.149054 43 H 7.602557 1.080620 9.816409 2.947110 8.460667 44 H 3.135041 8.473527 6.176475 8.521518 1.081467 45 H 8.943872 2.725097 11.329529 2.165031 9.367214 46 H 7.484424 4.041590 8.876820 2.146438 7.167112 47 H 10.711800 5.065640 13.185144 3.407463 10.755984 48 H 9.546949 5.899340 11.167868 3.408633 8.921540 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388974 33 H 5.702514 5.026020 6.817212 6.260360 7.062918 34 H 7.053626 6.556019 8.283114 7.862507 8.645895 35 H 6.244960 4.653524 7.180727 5.842710 7.012851 36 H 7.699544 6.337440 8.754578 7.578596 8.706217 37 H 6.537527 5.502367 7.626163 6.755814 7.725571 38 H 6.922922 5.327628 7.787140 6.403555 7.564793 39 H 8.795933 7.039954 9.685878 8.116392 9.387823 40 H 11.140768 10.254023 12.380399 11.585553 12.589353 41 H 11.208732 9.502859 12.145385 10.583463 11.865328 42 H 9.153945 8.592569 10.284716 9.786760 10.578051 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592715 8.247067 10.320202 9.076856 10.086891 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383264 3.255800 0.000000 34 H 10.010141 2.600613 1.779354 0.000000 35 H 8.253080 3.058782 4.262407 4.742004 0.000000 36 H 9.983795 2.497201 4.715112 4.522254 1.776199 37 H 9.031810 2.474098 4.856208 4.871228 1.774236 38 H 8.735657 4.031688 2.595636 3.460937 3.485599 39 H 10.538128 4.316431 4.524815 4.583169 3.536987 40 H 13.947924 4.492467 6.144168 4.647935 6.436411 41 H 13.011155 5.802988 6.595909 6.117647 5.550407 42 H 11.856018 4.892687 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653837 5.377281 5.923113 44 H 11.074948 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856291 7.034256 6.728337 46 H 4.595253 5.568600 4.593235 6.087291 3.763469 47 H 2.674679 8.952490 7.678740 9.101116 8.210799 48 H 2.674657 8.044199 6.785250 8.412987 6.041942 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394151 7.165921 4.506788 5.344417 4.653166 43 H 6.815874 5.598957 6.650980 8.332530 9.348858 44 H 7.244244 8.325867 3.662454 4.640437 7.107584 45 H 8.027114 6.782320 7.417445 9.289704 11.168847 46 H 5.484312 4.851049 4.469548 6.040008 9.508670 47 H 9.750151 8.557812 8.798265 10.735755 13.276483 48 H 7.809735 7.143731 6.524868 8.104712 11.935976 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473570 7.597253 0.000000 44 H 5.767291 4.166342 9.282212 0.000000 45 H 11.639324 9.143371 2.246279 10.010447 0.000000 46 H 8.494855 8.088692 4.796006 7.561232 4.296996 47 H 13.190807 11.066184 4.697558 11.211926 2.451821 48 H 10.536351 10.233335 6.345079 9.105632 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870552171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2405 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3238 554. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000485 -0.000002887 -0.000001926 2 9 0.000000314 -0.000002231 -0.000000695 3 9 -0.000000114 0.000001164 -0.000000190 4 8 -0.000000190 0.000001320 0.000000562 5 7 -0.000000095 -0.000000976 0.000002755 6 7 0.000000141 -0.000000165 -0.000001327 7 7 -0.000000162 0.000000306 0.000003379 8 7 -0.000000124 -0.000001225 0.000004917 9 7 -0.000000311 0.000002454 -0.000000020 10 6 -0.000000009 0.000000024 0.000000076 11 6 0.000000112 -0.000000377 -0.000001598 12 6 0.000000100 -0.000001355 0.000001205 13 6 -0.000000016 0.000000337 0.000000007 14 6 0.000000033 0.000001008 -0.000002655 15 6 0.000000158 -0.000000985 -0.000001486 16 6 0.000000104 -0.000000806 -0.000000384 17 6 -0.000000221 0.000001770 0.000000315 18 6 0.000000217 -0.000001062 -0.000001300 19 6 0.000000084 -0.000000563 -0.000000471 20 6 -0.000000269 0.000002070 0.000000258 21 6 -0.000000081 -0.000001748 0.000003569 22 6 0.000000387 -0.000002550 -0.000001712 23 6 -0.000000109 0.000000888 -0.000000112 24 6 0.000000123 -0.000000308 -0.000001068 25 6 -0.000000300 0.000000146 0.000004757 26 6 0.000000150 -0.000001141 -0.000001171 27 6 -0.000000110 0.000001231 -0.000000685 28 6 0.000000088 -0.000000435 -0.000000860 29 6 -0.000000239 0.000001958 -0.000000444 30 6 -0.000000130 0.000001130 -0.000000546 31 6 -0.000000120 0.000001901 -0.000000284 32 1 0.000000269 -0.000001289 -0.000001970 33 1 0.000000106 -0.000001394 0.000001336 34 1 0.000000230 -0.000002372 0.000000805 35 1 -0.000000102 0.000001921 -0.000002244 36 1 -0.000000007 0.000001435 -0.000002685 37 1 0.000000141 0.000000676 -0.000003797 38 1 -0.000000274 0.000001421 0.000001690 39 1 -0.000000347 0.000002672 0.000000606 40 1 0.000000225 -0.000001477 -0.000000764 41 1 -0.000000410 0.000003200 0.000000499 42 1 0.000000186 -0.000002888 0.000003103 43 1 0.000000514 -0.000003466 -0.000001854 44 1 -0.000000445 0.000001028 0.000005617 45 1 0.000000359 -0.000002339 -0.000001479 46 1 -0.000000184 0.000001880 -0.000000615 47 1 0.000000206 -0.000001071 -0.000000983 48 1 -0.000000365 0.000003167 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000016 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 93 DE= -3.87D-11 DEPred=-7.50D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00195 0.00289 0.00331 0.00465 Eigenvalues --- 0.00561 0.00992 0.01238 0.01482 0.01588 Eigenvalues --- 0.01607 0.01792 0.01905 0.01941 0.02072 Eigenvalues --- 0.02113 0.02135 0.02151 0.02171 0.02188 Eigenvalues --- 0.02198 0.02207 0.02223 0.02239 0.02250 Eigenvalues --- 0.02268 0.02277 0.02290 0.02315 0.02477 Eigenvalues --- 0.02520 0.02874 0.02986 0.03811 0.04799 Eigenvalues --- 0.04913 0.04992 0.05453 0.05471 0.05621 Eigenvalues --- 0.05698 0.05916 0.06356 0.06657 0.07142 Eigenvalues --- 0.07362 0.08171 0.08947 0.09262 0.12176 Eigenvalues --- 0.12859 0.14332 0.14812 0.15270 0.15934 Eigenvalues --- 0.15989 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16049 0.16114 0.16158 0.16628 0.16930 Eigenvalues --- 0.17711 0.18341 0.20155 0.21578 0.21773 Eigenvalues --- 0.22453 0.22782 0.23286 0.23608 0.23906 Eigenvalues --- 0.24123 0.24332 0.24667 0.24848 0.24979 Eigenvalues --- 0.24999 0.25100 0.25945 0.26594 0.26881 Eigenvalues --- 0.28050 0.28335 0.29413 0.30340 0.31115 Eigenvalues --- 0.32234 0.33057 0.34033 0.34430 0.34475 Eigenvalues --- 0.34529 0.34566 0.34835 0.35289 0.35341 Eigenvalues --- 0.35404 0.35445 0.35468 0.35530 0.35572 Eigenvalues --- 0.35652 0.35704 0.35909 0.35997 0.36582 Eigenvalues --- 0.36647 0.41105 0.42208 0.42571 0.42752 Eigenvalues --- 0.43130 0.43668 0.45234 0.45619 0.46193 Eigenvalues --- 0.46528 0.47034 0.47520 0.47621 0.47749 Eigenvalues --- 0.48492 0.48934 0.50044 0.50452 0.52497 Eigenvalues --- 0.53202 0.54564 0.56081 0.57436 0.61692 Eigenvalues --- 0.63692 0.65617 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.93405491D-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: 0.92250 0.07750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 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3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 -0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.274446D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701242 2.561146 2 9 0 -3.564275 -1.136546 1.728036 3 9 0 -6.998699 -1.092970 -1.444077 4 8 0 -0.864833 0.296930 -1.249650 5 7 0 -2.136028 2.031918 0.742839 6 7 0 1.551058 -1.019859 0.226887 7 7 0 -1.834006 2.740199 -0.365504 8 7 0 -3.515841 3.729766 0.760008 9 7 0 8.659847 0.910562 -1.678154 10 6 0 -1.554993 -0.206814 -0.135054 11 6 0 -0.884041 -1.560003 0.255006 12 6 0 -1.434365 0.798749 1.032761 13 6 0 -3.029967 -0.450544 -0.476198 14 6 0 -0.801520 -2.504275 -0.945452 15 6 0 0.479772 -1.381619 0.865124 16 6 0 -3.962329 -0.899194 0.459716 17 6 0 -3.507837 -0.231900 -1.769788 18 6 0 2.651014 -0.965477 1.052717 19 6 0 -5.296969 -1.122622 0.166489 20 6 0 -4.838915 -0.442223 -2.115263 21 6 0 -3.140277 2.632369 1.397628 22 6 0 2.402193 -1.304161 2.359771 23 6 0 -5.712395 -0.884575 -1.134743 24 6 0 3.947890 -0.566657 0.487974 25 6 0 -2.691334 3.746104 -0.312078 26 6 0 5.110710 -0.517432 1.271329 27 6 0 4.034011 -0.224324 -0.869232 28 6 0 6.322857 -0.138570 0.720270 29 6 0 5.241297 0.156053 -1.432116 30 6 0 6.395149 0.201127 -0.638442 31 6 0 7.643577 0.592233 -1.211624 32 1 0 -1.525267 -2.012114 1.017895 33 1 0 -0.377234 1.029858 1.187190 34 1 0 -1.850600 0.392119 1.954381 35 1 0 -0.146631 -2.086573 -1.711568 36 1 0 -1.792517 -2.664866 -1.377622 37 1 0 -0.401238 -3.472219 -0.633109 38 1 0 -1.066723 1.250773 -1.305424 39 1 0 -2.801720 0.106008 -2.519873 40 1 0 -5.983994 -1.469811 0.928919 41 1 0 -5.197446 -0.269370 -3.123676 42 1 0 -3.552943 2.246185 2.319352 43 1 0 3.084808 -1.343945 3.196547 44 1 0 -2.712748 4.514234 -1.073056 45 1 0 5.075790 -0.778096 2.323865 46 1 0 3.135947 -0.261044 -1.475325 47 1 0 7.215841 -0.104369 1.335079 48 1 0 5.296862 0.419043 -2.483129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057239 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332325 8.711819 3.122599 4.813954 7 N 5.913726 4.733486 6.521546 2.773188 1.349557 8 N 7.137432 4.961896 6.344058 4.780264 2.187891 9 N 9.346041 12.853869 15.787938 9.554041 11.120682 10 C 3.849523 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655165 2.960624 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080568 6.375377 2.818386 5.020785 15 C 1.747005 4.142341 7.832193 3.016249 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388138 5.656516 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939135 3.807054 6.069667 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124927 5.859978 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128236 5.189165 6.620544 25 C 7.055231 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709033 12.423464 6.536486 7.700241 27 C 4.972846 8.081577 11.081772 4.941164 6.764524 28 C 6.072906 9.988339 13.529934 7.465463 8.732941 29 C 6.289797 9.444335 12.303564 6.110480 7.916705 30 C 6.761410 10.323745 13.480315 7.286296 8.834066 31 C 8.185730 11.715213 14.740766 8.513618 10.076373 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258650 3.891408 7.434633 2.590971 2.072421 34 H 3.393650 2.307538 6.344913 3.353597 2.058699 35 H 4.382885 4.941024 6.928899 2.531851 5.190740 36 H 4.786460 3.888445 5.438714 3.106318 5.164701 37 H 3.829684 4.586412 7.060098 3.847275 5.932811 38 H 5.193036 4.597710 6.379710 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442256 42 H 5.844794 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169344 6.683880 44 H 7.989664 6.364160 7.067374 4.607779 3.129213 45 H 4.428914 8.668000 12.652660 7.015461 7.899755 46 H 4.904781 7.478034 10.168782 4.045801 6.162114 47 H 6.771400 10.836545 14.517375 8.493478 9.611032 48 H 7.113951 9.933454 12.431678 6.285131 8.261724 6 7 8 9 10 6 N 0.000000 7 N 5.093881 0.000000 8 N 6.965387 2.252685 0.000000 9 N 7.608587 10.732734 12.733418 0.000000 10 C 3.231036 2.969148 4.488064 10.390989 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587411 2.425713 3.605245 10.452496 1.545800 13 C 4.669500 3.409313 4.386259 11.830007 1.533406 14 C 3.018691 5.376512 7.009950 10.085407 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519620 4.296036 4.660128 12.929232 2.574570 17 C 5.495453 3.688780 4.700503 12.221545 2.546878 18 C 1.376538 5.988221 7.756358 6.861724 4.435861 19 C 6.849063 5.215027 5.202917 14.224249 3.864196 20 C 6.830160 4.713698 5.236716 13.573418 3.841978 21 C 6.059540 2.196954 1.323589 12.315356 3.594885 22 C 2.313969 6.459826 7.932389 7.769689 4.804960 23 C 7.391217 5.364012 5.450420 14.494108 4.329288 24 C 2.453236 6.715210 8.616294 5.392293 5.549718 25 C 6.403341 1.322766 1.352570 11.779464 4.116815 26 C 3.743584 7.843498 9.628994 4.830630 6.819530 27 C 2.828323 6.593615 8.676953 4.831220 5.637046 28 C 4.877516 8.717834 10.571924 3.509223 7.924440 29 C 4.213423 7.607587 9.708980 3.509459 6.928463 30 C 5.069993 8.616286 10.612949 2.590976 7.976501 31 C 6.464283 9.754704 11.758574 1.162664 9.295761 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973522 2.730991 4.162071 9.481206 2.159816 34 H 4.068070 3.300852 3.916560 11.132547 2.193591 35 H 2.788840 5.287424 7.161708 9.302580 2.828847 36 H 4.057091 5.499167 6.959212 11.051060 2.764492 37 H 3.250403 6.381111 7.969323 10.119494 3.498868 38 H 3.789001 1.921083 4.050876 9.739653 1.932029 39 H 5.268676 3.537900 4.939555 11.520561 2.709161 40 H 7.581049 6.051621 5.758116 15.063369 4.726864 41 H 7.571777 5.289400 5.822704 13.982358 4.712032 42 H 6.410638 3.226026 2.152659 12.919605 4.004137 43 H 3.358020 7.318686 8.674550 7.741226 5.824120 44 H 7.106059 2.102384 2.149528 11.945230 4.950610 45 H 4.108467 8.207093 9.827644 5.631446 7.095063 46 H 2.446467 5.910972 8.072766 5.650423 4.878953 47 H 5.844312 9.637597 11.410534 3.492106 8.893780 48 H 4.842074 7.792392 9.957035 3.492742 7.270011 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870957 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450080 5.905614 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571911 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579408 7.045112 5.325972 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680364 8.326401 6.619376 4.728362 27 C 5.218734 5.879404 7.078519 5.346620 4.120672 28 C 7.360457 7.819892 9.434202 7.689469 5.975600 29 C 6.581109 7.145148 8.348386 6.620410 5.505803 30 C 7.542310 8.028161 9.449011 7.694512 6.305354 31 C 8.916468 9.353553 10.749548 8.998827 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124621 35 H 2.165285 4.185055 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615917 43 H 4.944806 5.449406 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821694 8.582012 6.943407 4.859583 46 H 4.565265 5.319907 6.249213 4.562510 3.713308 47 H 8.300213 8.702476 10.410435 8.674011 6.872180 48 H 7.043974 7.603622 8.609299 6.935453 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826603 4.501885 4.967785 22 C 6.654424 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797270 1.469653 9.267139 9.165166 25 C 4.877487 4.314639 7.252747 5.542819 5.040403 26 C 9.117264 9.143811 2.509709 10.483640 10.510457 27 C 8.134065 7.595428 2.481104 9.431163 8.962638 28 C 10.316564 10.141580 3.778455 11.674561 11.520313 29 C 9.455121 8.764238 3.760558 10.735250 10.121032 30 C 10.473491 9.976803 4.270777 11.794314 11.348969 31 C 11.820101 11.195748 5.699069 13.126220 12.557837 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629013 5.466149 5.742806 34 H 2.891524 4.123744 4.787546 4.167547 5.117436 35 H 4.547956 3.839389 4.089614 5.566173 4.988426 36 H 3.346864 3.002573 5.342232 4.128436 3.842499 37 H 4.527262 4.630622 4.294416 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676853 4.781632 7.099875 4.361800 5.342946 43 H 7.572990 8.328510 2.219779 8.915403 9.581952 44 H 5.763336 4.862447 7.957141 6.323670 5.493018 45 H 9.229155 9.525490 2.744169 10.600334 10.868304 46 H 7.384927 6.650370 2.668779 8.634346 8.002548 47 H 11.240529 11.164844 4.653911 12.608444 12.543371 48 H 9.804627 8.857500 4.628133 11.028438 10.178953 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829646 2.537068 9.800785 0.000000 25 C 2.089270 7.654278 5.589881 7.957341 0.000000 26 C 8.832666 3.023196 11.093403 1.402932 9.030881 27 C 8.047966 3.775624 9.772352 1.402361 7.829750 28 C 9.883715 4.406605 12.200200 2.424394 9.869755 29 C 9.186423 4.956929 11.007030 2.425275 8.778928 30 C 10.048924 5.215254 12.166252 2.801318 9.758973 31 C 11.281040 6.619915 13.437592 4.229629 10.842807 32 H 4.931904 4.210317 4.841202 5.685561 6.023754 33 H 3.201052 3.814159 6.125388 4.663096 3.870511 34 H 2.644231 4.596516 5.107455 6.057400 4.134354 35 H 6.395110 4.866670 5.723221 4.890116 6.515689 36 H 6.130185 5.780590 4.312061 6.390243 6.560777 37 H 6.992297 4.638646 5.929243 5.349209 7.579695 38 H 3.676265 5.656388 5.115771 5.627226 3.138913 39 H 4.673749 7.271879 3.372220 7.420032 4.258737 40 H 5.013411 8.508990 2.162167 9.982607 6.291855 41 H 5.752758 9.428335 2.144646 9.837153 5.505426 42 H 1.081205 6.933271 5.137671 8.217574 3.149054 43 H 7.602556 1.080620 9.816408 2.947110 8.460665 44 H 3.135041 8.473526 6.176474 8.521524 1.081467 45 H 8.943877 2.725097 11.329530 2.165031 9.367219 46 H 7.484430 4.041590 8.876821 2.146438 7.167118 47 H 10.711808 5.065640 13.185145 3.407463 10.755993 48 H 9.546958 5.899340 11.167869 3.408633 8.921551 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702519 5.026025 6.817218 6.260367 7.062925 34 H 7.053629 6.556023 8.283119 7.862512 8.645900 35 H 6.244959 4.653522 7.180725 5.842707 7.012849 36 H 7.699543 6.337439 8.754577 7.578594 8.706215 37 H 6.537524 5.502364 7.626159 6.755810 7.725566 38 H 6.922925 5.327632 7.787143 6.403560 7.564798 39 H 8.795934 7.039955 9.685879 8.116394 9.387824 40 H 11.140769 10.254024 12.380400 11.585554 12.589354 41 H 11.208733 9.502860 12.145386 10.583464 11.865329 42 H 9.153951 8.592575 10.284723 9.786767 10.578060 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592722 8.247074 10.320211 9.076866 10.086901 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383271 3.255800 0.000000 34 H 10.010147 2.600612 1.779354 0.000000 35 H 8.253077 3.058782 4.262408 4.742004 0.000000 36 H 9.983793 2.497201 4.715112 4.522254 1.776199 37 H 9.031805 2.474098 4.856209 4.871228 1.774236 38 H 8.735663 4.031688 2.595636 3.460936 3.485599 39 H 10.538129 4.316432 4.524815 4.583169 3.536986 40 H 13.947926 4.492467 6.144168 4.647935 6.436410 41 H 13.011156 5.802988 6.595908 6.117647 5.550407 42 H 11.856028 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653836 5.377281 5.923114 44 H 11.074961 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856295 7.034259 6.728336 46 H 4.595253 5.568600 4.593240 6.087295 3.763467 47 H 2.674679 8.952489 7.678746 9.101121 8.210797 48 H 2.674657 8.044198 6.785256 8.412992 6.041939 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931204 6.133248 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394149 7.165920 4.506788 5.344416 4.653164 43 H 6.815875 5.598958 6.650978 8.332529 9.348858 44 H 7.244244 8.325867 3.662454 4.640436 7.107583 45 H 8.027113 6.782317 7.417446 9.289704 11.168848 46 H 5.484310 4.851046 4.469552 6.040008 9.508671 47 H 9.750149 8.557808 8.798269 10.735756 13.276485 48 H 7.809733 7.143727 6.524873 8.104713 11.935977 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473570 7.597252 0.000000 44 H 5.767290 4.166342 9.282210 0.000000 45 H 11.639325 9.143376 2.246279 10.010452 0.000000 46 H 8.494855 8.088697 4.796006 7.561239 4.296996 47 H 13.190808 11.066192 4.697558 11.211935 2.451821 48 H 10.536352 10.233343 6.345079 9.105644 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869699360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 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 0.000000500 -0.000002888 -0.000001946 2 9 0.000000306 -0.000002229 -0.000000694 3 9 -0.000000116 0.000001170 -0.000000190 4 8 -0.000000179 0.000001324 0.000000556 5 7 -0.000000100 -0.000001089 0.000002884 6 7 0.000000144 -0.000000143 -0.000001333 7 7 -0.000000157 0.000000344 0.000003296 8 7 -0.000000052 -0.000001281 0.000004893 9 7 -0.000000276 0.000002481 -0.000000029 10 6 -0.000000017 0.000000004 0.000000083 11 6 0.000000104 -0.000000353 -0.000001592 12 6 0.000000129 -0.000001394 0.000001203 13 6 -0.000000019 0.000000329 0.000000029 14 6 0.000000037 0.000001010 -0.000002641 15 6 0.000000139 -0.000001007 -0.000001469 16 6 0.000000087 -0.000000814 -0.000000393 17 6 -0.000000230 0.000001765 0.000000301 18 6 0.000000235 -0.000001053 -0.000001271 19 6 0.000000095 -0.000000554 -0.000000468 20 6 -0.000000272 0.000002070 0.000000254 21 6 -0.000000111 -0.000001634 0.000003507 22 6 0.000000367 -0.000002568 -0.000001723 23 6 -0.000000108 0.000000887 -0.000000107 24 6 0.000000111 -0.000000315 -0.000001087 25 6 -0.000000370 0.000000214 0.000004785 26 6 0.000000181 -0.000001140 -0.000001174 27 6 -0.000000089 0.000001237 -0.000000694 28 6 0.000000107 -0.000000417 -0.000000916 29 6 -0.000000193 0.000001959 -0.000000415 30 6 -0.000000090 0.000001145 -0.000000556 31 6 -0.000000260 0.000001844 -0.000000227 32 1 0.000000268 -0.000001283 -0.000001973 33 1 0.000000108 -0.000001384 0.000001334 34 1 0.000000228 -0.000002368 0.000000809 35 1 -0.000000096 0.000001922 -0.000002254 36 1 -0.000000012 0.000001434 -0.000002690 37 1 0.000000142 0.000000675 -0.000003798 38 1 -0.000000269 0.000001427 0.000001682 39 1 -0.000000347 0.000002671 0.000000602 40 1 0.000000223 -0.000001474 -0.000000763 41 1 -0.000000408 0.000003200 0.000000501 42 1 0.000000196 -0.000002908 0.000003117 43 1 0.000000508 -0.000003464 -0.000001862 44 1 -0.000000435 0.000001011 0.000005623 45 1 0.000000366 -0.000002332 -0.000001469 46 1 -0.000000189 0.000001866 -0.000000618 47 1 0.000000185 -0.000001060 -0.000000985 48 1 -0.000000369 0.000003161 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000022 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 74 94 Trust test= 0.00D+00 RLast= 9.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.00190 0.00282 0.00332 0.00460 Eigenvalues --- 0.00559 0.00991 0.01242 0.01481 0.01585 Eigenvalues --- 0.01606 0.01789 0.01906 0.01940 0.02072 Eigenvalues --- 0.02111 0.02135 0.02151 0.02171 0.02189 Eigenvalues --- 0.02198 0.02207 0.02223 0.02238 0.02251 Eigenvalues --- 0.02268 0.02277 0.02289 0.02317 0.02478 Eigenvalues --- 0.02520 0.02881 0.02983 0.03811 0.04783 Eigenvalues --- 0.04906 0.04987 0.05425 0.05475 0.05622 Eigenvalues --- 0.05700 0.05912 0.06360 0.06661 0.07153 Eigenvalues --- 0.07363 0.08162 0.08945 0.09273 0.12181 Eigenvalues --- 0.12848 0.14309 0.14790 0.15289 0.15930 Eigenvalues --- 0.15999 0.16004 0.16005 0.16008 0.16022 Eigenvalues --- 0.16059 0.16119 0.16158 0.16615 0.16913 Eigenvalues --- 0.17733 0.18322 0.20125 0.21595 0.21868 Eigenvalues --- 0.22451 0.22804 0.23291 0.23584 0.24016 Eigenvalues --- 0.24125 0.24331 0.24652 0.24928 0.24988 Eigenvalues --- 0.25002 0.25218 0.25956 0.26634 0.26906 Eigenvalues --- 0.28057 0.28312 0.29429 0.30404 0.31185 Eigenvalues --- 0.32293 0.33067 0.34010 0.34433 0.34499 Eigenvalues --- 0.34531 0.34560 0.34824 0.35285 0.35350 Eigenvalues --- 0.35404 0.35446 0.35468 0.35532 0.35573 Eigenvalues --- 0.35655 0.35734 0.35921 0.36019 0.36553 Eigenvalues --- 0.36635 0.41131 0.42210 0.42569 0.42740 Eigenvalues --- 0.43147 0.43672 0.45255 0.45637 0.46205 Eigenvalues --- 0.46569 0.47032 0.47564 0.47645 0.47761 Eigenvalues --- 0.48534 0.48933 0.50341 0.50424 0.52479 Eigenvalues --- 0.53235 0.54631 0.56100 0.57437 0.61654 Eigenvalues --- 0.63792 0.65630 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.75924616D-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= 5.02000662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96969 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 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3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92405 0.00000 0.00000 0.00000 0.00000 -0.92405 D31 1.24447 0.00000 0.00000 0.00000 0.00000 1.24447 D32 -2.99049 -0.00000 0.00000 0.00000 0.00000 -2.99048 D33 -2.99458 0.00000 0.00000 0.00000 0.00000 -2.99458 D34 -0.82606 0.00000 0.00000 0.00000 0.00000 -0.82606 D35 1.22217 0.00000 0.00000 0.00000 0.00000 1.22218 D36 1.17256 0.00000 0.00000 0.00000 0.00000 1.17256 D37 -2.94211 0.00000 0.00000 0.00000 0.00000 -2.94211 D38 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89387 D39 1.16667 0.00000 0.00000 0.00000 0.00000 1.16667 D40 -0.91784 0.00000 0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 -0.00000 0.00000 0.00000 0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D48 -3.09565 0.00000 0.00000 0.00000 0.00000 -3.09565 D49 0.04991 0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12690 0.00000 0.00000 0.00000 0.00000 1.12691 D51 -2.01072 -0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91779 -0.00000 0.00000 0.00000 0.00000 1.91780 D64 -1.25110 0.00000 0.00000 0.00000 0.00000 -1.25110 D65 -2.18522 0.00000 0.00000 0.00000 0.00000 -2.18522 D66 0.92907 0.00000 0.00000 0.00000 0.00000 0.92907 D67 -0.12011 0.00000 0.00000 0.00000 0.00000 -0.12011 D68 2.99418 0.00000 0.00000 0.00000 0.00000 2.99418 D69 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13852 D87 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11931 -0.00000 0.00000 -0.00004 -0.00004 -3.11935 D90 0.02252 -0.00000 0.00000 -0.00004 -0.00004 0.02248 D91 0.02109 -0.00000 0.00000 -0.00004 -0.00004 0.02105 D92 -3.12026 -0.00000 0.00000 -0.00004 -0.00004 -3.12030 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 0.00000 0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D105 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.470785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701260 2.561135 2 9 0 -3.564271 -1.136548 1.728036 3 9 0 -6.998705 -1.092957 -1.444065 4 8 0 -0.864836 0.296929 -1.249656 5 7 0 -2.136021 2.031914 0.742842 6 7 0 1.551056 -1.019862 0.226881 7 7 0 -1.834003 2.740197 -0.365502 8 7 0 -3.515829 3.729766 0.760021 9 7 0 8.659848 0.910572 -1.678141 10 6 0 -1.554993 -0.206817 -0.135058 11 6 0 -0.884043 -1.560007 0.254996 12 6 0 -1.434359 0.798744 1.032758 13 6 0 -3.029969 -0.450543 -0.476198 14 6 0 -0.801523 -2.504276 -0.945465 15 6 0 0.479771 -1.381627 0.865115 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507842 -0.231896 -1.769786 18 6 0 2.651012 -0.965483 1.052712 19 6 0 -5.296970 -1.122616 0.166495 20 6 0 -4.838922 -0.442215 -2.115257 21 6 0 -3.140265 2.632367 1.397637 22 6 0 2.402191 -1.304175 2.359764 23 6 0 -5.712400 -0.884566 -1.134735 24 6 0 3.947888 -0.566657 0.487973 25 6 0 -2.691328 3.746104 -0.312069 26 6 0 5.110698 -0.517391 1.271340 27 6 0 4.034020 -0.224362 -0.869242 28 6 0 6.322845 -0.138527 0.720285 29 6 0 5.241307 0.156018 -1.432123 30 6 0 6.395149 0.201132 -0.638436 31 6 0 7.643578 0.592241 -1.211614 32 1 0 -1.525268 -2.012121 1.017884 33 1 0 -0.377227 1.029851 1.187184 34 1 0 -1.850592 0.392112 1.954378 35 1 0 -0.146632 -2.086572 -1.711579 36 1 0 -1.792519 -2.664863 -1.377637 37 1 0 -0.401243 -3.472221 -0.633126 38 1 0 -1.066725 1.250772 -1.305428 39 1 0 -2.801728 0.106012 -2.519874 40 1 0 -5.983993 -1.469804 0.928927 41 1 0 -5.197456 -0.269360 -3.123669 42 1 0 -3.552926 2.246183 2.319362 43 1 0 3.084806 -1.343966 3.196539 44 1 0 -2.712744 4.514236 -1.073046 45 1 0 5.075768 -0.778021 2.323884 46 1 0 3.135964 -0.261112 -1.475345 47 1 0 7.215822 -0.104292 1.335103 48 1 0 5.296880 0.418978 -2.483142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430749 0.000000 3 F 8.744383 4.675411 0.000000 4 O 4.596161 4.267136 6.292371 0.000000 5 N 5.057240 3.612431 6.180055 2.931916 0.000000 6 N 2.560017 5.332322 8.711821 3.122601 4.813948 7 N 5.913730 4.733485 6.521543 2.773188 1.349557 8 N 7.137432 4.961896 6.344059 4.780266 2.187891 9 N 9.346041 12.853865 15.787946 9.554045 11.120673 10 C 3.849523 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363493 2.390096 3.835016 12 C 3.655166 2.960623 6.377706 2.405325 1.448134 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917951 4.080572 6.375382 2.818384 5.020785 15 C 1.747005 4.142339 7.832193 3.016252 4.302276 16 C 5.222210 1.350340 3.589083 3.734585 3.465103 17 C 6.249056 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254204 9.968309 4.388140 5.656509 19 C 6.530153 2.332563 2.343221 4.864607 4.502758 20 C 7.395756 4.108252 2.353429 4.133879 4.647119 21 C 5.939133 3.807054 6.069669 4.200001 1.340823 22 C 1.710497 6.002154 10.143499 5.124931 5.859974 23 C 7.489828 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635121 11.128238 5.189167 6.620535 25 C 7.055233 5.363240 6.576581 4.013970 2.087977 26 C 4.698414 8.709019 12.423460 6.536479 7.700209 27 C 4.972846 8.081582 11.081783 4.941179 6.764540 28 C 6.072905 9.988327 13.529932 7.465458 8.732912 29 C 6.289797 9.444339 12.303576 6.110494 7.916718 30 C 6.761410 10.323741 13.480321 7.286299 8.834057 31 C 8.185730 11.715209 14.740773 8.513622 10.076364 32 H 2.767324 2.329909 6.071620 3.302971 4.099133 33 H 3.258654 3.891407 7.434632 2.590971 2.072421 34 H 3.393648 2.307537 6.344913 3.353597 2.058699 35 H 4.382884 4.941028 6.928906 2.531850 5.190740 36 H 4.786459 3.888451 5.438720 3.106314 5.164701 37 H 3.829683 4.586415 7.060102 3.847274 5.932811 38 H 5.193041 4.597710 6.379708 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846762 40 H 6.933481 2.569960 2.608207 5.837237 5.206107 41 H 8.351488 5.192143 2.596899 4.754387 5.442256 42 H 5.844790 3.434045 6.098085 4.874763 2.130481 43 H 2.445334 6.812470 11.102946 6.169348 6.683879 44 H 7.989668 6.364158 7.067371 4.607780 3.129213 45 H 4.428912 8.667979 12.652649 7.015446 7.899705 46 H 4.904783 7.478047 10.168799 4.045831 6.162154 47 H 6.771399 10.836528 14.517369 8.493468 9.610989 48 H 7.113952 9.933463 12.431696 6.285152 8.261753 6 7 8 9 10 6 N 0.000000 7 N 5.093878 0.000000 8 N 6.965381 2.252685 0.000000 9 N 7.608588 10.732729 12.733405 0.000000 10 C 3.231034 2.969148 4.488066 10.390989 0.000000 11 C 2.494445 4.447381 5.929845 10.046225 1.559949 12 C 3.587404 2.425714 3.605246 10.452488 1.545800 13 C 4.669500 3.409312 4.386261 11.830010 1.533406 14 C 3.018693 5.376511 7.009952 10.085413 2.550058 15 C 1.298410 4.884404 6.488621 8.867694 2.553583 16 C 5.519619 4.296034 4.660128 12.929232 2.574570 17 C 5.495455 3.688779 4.700506 12.221552 2.546877 18 C 1.376538 5.988218 7.756349 6.861724 4.435859 19 C 6.849063 5.215024 5.202917 14.224251 3.864196 20 C 6.830162 4.713696 5.236720 13.573427 3.841978 21 C 6.059533 2.196954 1.323589 12.315343 3.594886 22 C 2.313969 6.459827 7.932383 7.769688 4.804960 23 C 7.391218 5.364009 5.450422 14.494114 4.329288 24 C 2.453236 6.715204 8.616283 5.392293 5.549717 25 C 6.403337 1.322766 1.352570 11.779457 4.116816 26 C 3.743584 7.843469 9.628954 4.830630 6.819520 27 C 2.828324 6.593638 8.676972 4.831220 5.637056 28 C 4.877517 8.717807 10.571886 3.509222 7.924431 29 C 4.213423 7.607606 9.708996 3.509459 6.928471 30 C 5.069994 8.616281 10.612937 2.590976 7.976501 31 C 6.464284 9.754699 11.758561 1.162664 9.295761 32 H 3.327767 4.959193 6.082606 10.933768 2.142261 33 H 2.973513 2.730992 4.162071 9.481195 2.159816 34 H 4.068062 3.300852 3.916560 11.132536 2.193591 35 H 2.788842 5.287423 7.161710 9.302585 2.828847 36 H 4.057093 5.499165 6.959214 11.051065 2.764491 37 H 3.250407 6.381110 7.969324 10.119501 3.498868 38 H 3.789001 1.921083 4.050877 9.739655 1.932029 39 H 5.268679 3.537900 4.939560 11.520571 2.709161 40 H 7.581048 6.051617 5.758116 15.063370 4.726864 41 H 7.571780 5.289398 5.822708 13.982370 4.712032 42 H 6.410629 3.226026 2.152659 12.919588 4.004139 43 H 3.358020 7.318689 8.674546 7.741224 5.824121 44 H 7.106057 2.102384 2.149528 11.945225 4.950611 45 H 4.108467 8.207045 9.827581 5.631446 7.095045 46 H 2.446468 5.911022 8.072814 5.650422 4.878974 47 H 5.844313 9.637557 11.410480 3.492106 8.893766 48 H 4.842074 7.792429 9.957071 3.492742 7.270026 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906202 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813336 4.486573 17 C 3.570426 3.635355 1.396259 3.628688 4.915856 18 C 3.672387 4.450073 5.905613 4.275581 2.218706 19 C 4.435434 4.400204 2.450312 4.832648 5.824594 20 C 4.744326 4.800107 2.441085 4.681998 6.168761 21 C 4.896139 2.530894 3.609399 6.111051 5.431426 22 C 3.910861 4.571907 6.187061 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174553 6.526059 24 C 4.938479 5.579399 7.045111 5.325976 3.582492 25 C 5.634062 3.474977 4.213485 6.560473 6.142903 26 C 6.169029 6.680337 8.326393 6.619388 4.728362 27 C 5.218735 5.879415 7.078529 5.346615 4.120673 28 C 7.360458 7.819868 9.434196 7.689481 5.975600 29 C 6.581111 7.145156 8.348396 6.620407 5.505804 30 C 7.542312 8.028152 9.449013 7.694516 6.305354 31 C 8.916469 9.353544 10.749550 8.998832 7.715510 32 H 1.094338 2.812374 2.633425 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149490 2.579418 34 H 2.762769 1.089947 2.829965 4.230686 3.124618 35 H 2.165285 4.185053 3.537851 1.091004 2.743844 36 H 2.170605 4.234956 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726980 3.781573 3.745989 39 H 3.762052 3.869207 2.130366 3.645982 4.943627 40 H 5.145077 5.084905 3.426300 5.607270 6.464681 41 H 5.629092 5.707682 3.426359 5.391071 7.026980 42 H 5.086417 2.870324 3.919308 6.387189 5.615914 43 H 4.944806 5.449404 7.188718 5.797074 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821653 8.581997 6.943425 4.859582 46 H 4.565266 5.319937 6.249232 4.562494 3.713309 47 H 8.300213 8.702443 10.410424 8.674026 6.872180 48 H 7.043975 7.603641 8.609315 6.935444 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640204 6.814406 0.000000 19 C 1.384617 2.782722 7.998780 0.000000 20 C 2.758214 1.391171 8.149169 2.424695 0.000000 21 C 3.745316 4.286221 6.826594 4.501887 4.967788 22 C 6.654419 7.289133 1.372956 8.007526 8.555846 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917254 7.797273 1.469653 9.267138 9.165169 25 C 4.877486 4.314640 7.252743 5.542817 5.040403 26 C 9.117254 9.143806 2.509709 10.483632 10.510454 27 C 8.134072 7.595441 2.481104 9.431171 8.962651 28 C 10.316555 10.141577 3.778455 11.674554 11.520312 29 C 9.455128 8.764251 3.760558 10.735258 10.121046 30 C 10.473491 9.976808 4.270777 11.794315 11.348976 31 C 11.820101 11.195755 5.699069 13.126221 12.557845 32 H 2.736681 3.856281 4.305576 3.967596 4.823015 33 H 4.135621 4.487363 3.629004 5.466149 5.742806 34 H 2.891523 4.123744 4.787536 4.167547 5.117436 35 H 4.547961 3.839394 4.089616 5.566179 4.988432 36 H 3.346871 3.002573 5.342234 4.128443 3.842502 37 H 4.527264 4.630623 4.294420 5.488915 5.574105 38 H 4.015297 2.893612 4.928913 5.068974 4.213253 39 H 3.351925 1.084164 6.606348 3.866825 2.148122 40 H 2.152413 3.866108 8.650606 1.083441 3.410892 41 H 3.842251 2.165455 8.917690 3.400460 1.084122 42 H 3.676856 4.781636 7.099862 4.361804 5.342951 43 H 7.572986 8.328511 2.219779 8.915398 9.581952 44 H 5.763334 4.862447 7.957138 6.323668 5.493017 45 H 9.229138 9.525479 2.744169 10.600319 10.868294 46 H 7.384942 6.650392 2.668780 8.634361 8.002568 47 H 11.240517 11.164837 4.653910 12.608433 12.543366 48 H 9.804639 8.857520 4.628133 11.028452 10.178973 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039604 8.845009 0.000000 24 C 7.829633 2.537068 9.800787 0.000000 25 C 2.089270 7.654276 5.589880 7.957334 0.000000 26 C 8.832628 3.023194 11.093398 1.402932 9.030847 27 C 8.047981 3.775624 9.772362 1.402361 7.829773 28 C 9.883679 4.406604 12.200197 2.424394 9.869723 29 C 9.186435 4.956929 11.007041 2.425275 8.778949 30 C 10.048912 5.215253 12.166257 2.801318 9.758966 31 C 11.281027 6.619915 13.437597 4.229629 10.842800 32 H 4.931906 4.210317 4.841200 5.685562 6.023755 33 H 3.201051 3.814156 6.125388 4.663085 3.870511 34 H 2.644231 4.596508 5.107455 6.057389 4.134354 35 H 6.395111 4.866670 5.723228 4.890119 6.515690 36 H 6.130189 5.780591 4.312067 6.390246 6.560777 37 H 6.992298 4.638648 5.929246 5.349215 7.579696 38 H 3.676266 5.656391 5.115770 5.627227 3.138913 39 H 4.673753 7.271881 3.372220 7.420036 4.258739 40 H 5.013411 8.508985 2.162167 9.982604 6.291852 41 H 5.752762 9.428336 2.144646 9.837157 5.505426 42 H 1.081205 6.933260 5.137676 8.217559 3.149054 43 H 7.602551 1.080620 9.816405 2.947109 8.460666 44 H 3.135041 8.473527 6.176472 8.521519 1.081467 45 H 8.943818 2.725094 11.329518 2.165031 9.367163 46 H 7.484470 4.041591 8.876838 2.146438 7.167170 47 H 10.711757 5.065638 13.185138 3.407463 10.755945 48 H 9.546987 5.899341 11.167886 3.408633 8.921592 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137020 8.074144 7.515976 8.388975 33 H 5.702488 5.026036 6.817189 6.260374 7.062913 34 H 7.053602 6.556030 8.283093 7.862516 8.645890 35 H 6.244971 4.653516 7.180737 5.842704 7.012854 36 H 7.699554 6.337434 8.754587 7.578592 8.706220 37 H 6.537545 5.502354 7.626178 6.755803 7.725574 38 H 6.922911 5.327652 7.787131 6.403577 7.564799 39 H 8.795932 7.039970 9.685879 8.116410 9.387832 40 H 11.140759 10.254030 12.380392 11.585561 12.589354 41 H 11.208732 9.502874 12.145388 10.583480 11.865338 42 H 9.153911 8.592586 10.284685 9.786775 10.578044 43 H 2.914422 4.322626 4.250861 5.322120 5.296483 44 H 9.592688 8.247101 10.320180 9.076890 10.086896 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383260 3.255803 0.000000 34 H 10.010136 2.600614 1.779354 0.000000 35 H 8.253083 3.058782 4.262404 4.742004 0.000000 36 H 9.983798 2.497201 4.715111 4.522256 1.776199 37 H 9.031812 2.474097 4.856208 4.871228 1.774236 38 H 8.735665 4.031688 2.595636 3.460937 3.485598 39 H 10.538138 4.316429 4.524816 4.583170 3.536989 40 H 13.947926 4.492466 6.144168 4.647934 6.436417 41 H 13.011166 5.802985 6.595908 6.117648 5.550413 42 H 11.856012 4.892688 3.584181 2.543371 6.828184 43 H 6.630469 5.142543 4.653836 5.377274 5.923114 44 H 11.074956 6.955244 4.764894 5.186570 7.110789 45 H 4.579412 6.841222 5.856248 7.034217 6.728353 46 H 4.595253 5.568600 4.593273 6.087318 3.763449 47 H 2.674679 8.952491 7.678708 9.101086 8.210812 48 H 2.674657 8.044199 6.785275 8.413006 6.041930 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982988 4.816796 0.000000 39 H 3.162429 4.703817 2.407403 0.000000 40 H 4.931212 6.133253 6.047595 4.950175 0.000000 41 H 4.514494 6.282101 4.762325 2.498997 4.299214 42 H 6.394154 7.165922 4.506789 5.344421 4.653167 43 H 6.815875 5.598958 6.650983 8.332532 9.348851 44 H 7.244243 8.325867 3.662455 4.640438 7.107580 45 H 8.027129 6.782350 7.417421 9.289695 11.168831 46 H 5.484297 4.851019 4.469593 6.040033 9.508684 47 H 9.750164 8.557835 8.798249 10.735752 13.276473 48 H 7.809725 7.143710 6.524904 8.104736 11.935989 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473570 7.597243 0.000000 44 H 5.767290 4.166342 9.282213 0.000000 45 H 11.639317 9.143314 2.246275 10.010397 0.000000 46 H 8.494876 8.088732 4.796007 7.561295 4.296996 47 H 13.190806 11.066139 4.697555 11.211887 2.451821 48 H 10.536374 10.233367 6.345079 9.105690 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870292498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 866. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3490 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 866. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000397 -0.000002907 -0.000001940 2 9 0.000000303 -0.000002230 -0.000000702 3 9 -0.000000129 0.000001158 -0.000000192 4 8 -0.000000184 0.000001378 0.000000570 5 7 0.000000066 -0.000000998 0.000002558 6 7 0.000000035 -0.000000235 -0.000001185 7 7 -0.000000344 0.000000198 0.000003713 8 7 -0.000000252 -0.000000938 0.000004728 9 7 -0.000000313 0.000002454 -0.000000012 10 6 -0.000000001 0.000000079 0.000000116 11 6 0.000000191 -0.000000402 -0.000001509 12 6 0.000000035 -0.000001159 0.000001225 13 6 -0.000000063 0.000000301 -0.000000047 14 6 0.000000041 0.000000991 -0.000002637 15 6 0.000000281 -0.000000927 -0.000001583 16 6 0.000000134 -0.000000812 -0.000000376 17 6 -0.000000263 0.000001772 0.000000305 18 6 0.000000150 -0.000001016 -0.000001447 19 6 0.000000082 -0.000000570 -0.000000448 20 6 -0.000000234 0.000002073 0.000000278 21 6 0.000000171 -0.000002012 0.000003528 22 6 0.000000417 -0.000002550 -0.000001686 23 6 -0.000000090 0.000000908 -0.000000171 24 6 0.000000077 -0.000000321 -0.000001079 25 6 -0.000000221 0.000000121 0.000004723 26 6 0.000000297 -0.000001110 -0.000001182 27 6 -0.000000141 0.000001250 -0.000000708 28 6 0.000000090 -0.000000445 -0.000000880 29 6 -0.000000228 0.000001969 -0.000000424 30 6 -0.000000109 0.000001111 -0.000000471 31 6 -0.000000153 0.000001891 -0.000000291 32 1 0.000000267 -0.000001276 -0.000001990 33 1 0.000000053 -0.000001419 0.000001328 34 1 0.000000243 -0.000002374 0.000000794 35 1 -0.000000098 0.000001923 -0.000002258 36 1 -0.000000018 0.000001432 -0.000002696 37 1 0.000000136 0.000000677 -0.000003808 38 1 -0.000000251 0.000001372 0.000001665 39 1 -0.000000361 0.000002666 0.000000629 40 1 0.000000213 -0.000001484 -0.000000751 41 1 -0.000000409 0.000003196 0.000000510 42 1 0.000000111 -0.000002916 0.000003227 43 1 0.000000519 -0.000003464 -0.000001830 44 1 -0.000000460 0.000001035 0.000005630 45 1 0.000000379 -0.000002350 -0.000001460 46 1 -0.000000178 0.000001867 -0.000000612 47 1 0.000000174 -0.000001078 -0.000000999 48 1 -0.000000366 0.000003173 -0.000000151 ------------------------------------------------------------------- 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 0.000000208 RMS 0.000000032 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 74 95 DE= -7.69D-11 DEPred=-2.47D-12 R= 3.11D+01 Trust test= 3.11D+01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00196 0.00289 0.00333 0.00462 Eigenvalues --- 0.00566 0.00991 0.01241 0.01481 0.01581 Eigenvalues --- 0.01617 0.01797 0.01927 0.01939 0.02072 Eigenvalues --- 0.02111 0.02135 0.02151 0.02171 0.02192 Eigenvalues --- 0.02198 0.02207 0.02223 0.02239 0.02251 Eigenvalues --- 0.02268 0.02277 0.02290 0.02319 0.02479 Eigenvalues --- 0.02520 0.02884 0.02992 0.03810 0.04791 Eigenvalues --- 0.04909 0.04990 0.05430 0.05475 0.05621 Eigenvalues --- 0.05700 0.05911 0.06364 0.06665 0.07155 Eigenvalues --- 0.07374 0.08174 0.08940 0.09270 0.12184 Eigenvalues --- 0.12842 0.14316 0.14801 0.15278 0.15928 Eigenvalues --- 0.15996 0.16004 0.16005 0.16006 0.16020 Eigenvalues --- 0.16054 0.16118 0.16158 0.16634 0.16922 Eigenvalues --- 0.17743 0.18311 0.20105 0.21599 0.21855 Eigenvalues --- 0.22451 0.22800 0.23292 0.23611 0.24007 Eigenvalues --- 0.24125 0.24338 0.24667 0.24933 0.24990 Eigenvalues --- 0.25005 0.25224 0.25960 0.26624 0.26910 Eigenvalues --- 0.28038 0.28349 0.29427 0.30390 0.31172 Eigenvalues --- 0.32297 0.33050 0.34013 0.34432 0.34497 Eigenvalues --- 0.34530 0.34564 0.34827 0.35281 0.35353 Eigenvalues --- 0.35404 0.35446 0.35468 0.35529 0.35572 Eigenvalues --- 0.35655 0.35738 0.35930 0.36018 0.36562 Eigenvalues --- 0.36644 0.41130 0.42210 0.42571 0.42729 Eigenvalues --- 0.43152 0.43673 0.45255 0.45650 0.46209 Eigenvalues --- 0.46559 0.47032 0.47560 0.47638 0.47757 Eigenvalues --- 0.48525 0.48916 0.50288 0.50432 0.52505 Eigenvalues --- 0.53228 0.54608 0.56098 0.57435 0.61628 Eigenvalues --- 0.63751 0.65661 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.14191135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.56276042D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 0.00000 -0.00001 -0.00001 3.14075 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00000 -0.00000 -0.98475 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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 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 0.00001 0.00001 3.13853 D87 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11935 0.00000 0.00000 0.00007 0.00007 -3.11928 D90 0.02248 0.00000 0.00000 0.00007 0.00007 0.02255 D91 0.02105 0.00000 0.00000 0.00007 0.00007 0.02112 D92 -3.12030 0.00000 0.00000 0.00007 0.00007 -3.12023 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00193 -0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.451099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701253 2.561149 2 9 0 -3.564275 -1.136535 1.728042 3 9 0 -6.998701 -1.092969 -1.444069 4 8 0 -0.864832 0.296918 -1.249655 5 7 0 -2.136019 2.031919 0.742827 6 7 0 1.551055 -1.019861 0.226892 7 7 0 -1.833995 2.740194 -0.365521 8 7 0 -3.515827 3.729771 0.759987 9 7 0 8.659835 0.910592 -1.678150 10 6 0 -1.554991 -0.206819 -0.135055 11 6 0 -0.884043 -1.560007 0.255011 12 6 0 -1.434360 0.798750 1.032754 13 6 0 -3.029967 -0.450547 -0.476196 14 6 0 -0.801524 -2.504285 -0.945443 15 6 0 0.479770 -1.381623 0.865129 16 6 0 -3.962329 -0.899188 0.459721 17 6 0 -3.507837 -0.231909 -1.769787 18 6 0 2.651013 -0.965483 1.052721 19 6 0 -5.296970 -1.122615 0.166496 20 6 0 -4.838916 -0.442231 -2.115260 21 6 0 -3.140267 2.632376 1.397613 22 6 0 2.402193 -1.304172 2.359774 23 6 0 -5.712396 -0.884575 -1.134737 24 6 0 3.947888 -0.566658 0.487978 25 6 0 -2.691321 3.746101 -0.312099 26 6 0 5.110717 -0.517470 1.271322 27 6 0 4.033997 -0.224282 -0.869218 28 6 0 6.322860 -0.138601 0.720264 29 6 0 5.241281 0.156103 -1.432102 30 6 0 6.395142 0.201141 -0.638438 31 6 0 7.643567 0.592256 -1.211620 32 1 0 -1.525270 -2.012113 1.017902 33 1 0 -0.377228 1.029857 1.187181 34 1 0 -1.850595 0.392126 1.954377 35 1 0 -0.146632 -2.086588 -1.711560 36 1 0 -1.792520 -2.664876 -1.377613 37 1 0 -0.401244 -3.472228 -0.633095 38 1 0 -1.066718 1.250761 -1.305434 39 1 0 -2.801720 0.105993 -2.519875 40 1 0 -5.983995 -1.469797 0.928928 41 1 0 -5.197447 -0.269383 -3.123674 42 1 0 -3.552933 2.246200 2.319338 43 1 0 3.084808 -1.343956 3.196550 44 1 0 -2.712733 4.514228 -1.073082 45 1 0 5.075805 -0.778171 2.323849 46 1 0 3.135927 -0.260975 -1.475303 47 1 0 7.215852 -0.104428 1.335063 48 1 0 5.296837 0.419127 -2.483107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596163 4.267137 6.292371 0.000000 5 N 5.057249 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332323 8.711819 3.122597 4.813946 7 N 5.913736 4.733486 6.521548 2.773188 1.349557 8 N 7.137443 4.961896 6.344059 4.780264 2.187891 9 N 9.346042 12.853860 15.787932 9.554030 11.120655 10 C 3.849527 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655175 2.960623 6.377707 2.405325 1.448133 13 C 5.008278 2.369542 4.135255 2.417592 2.906509 14 C 3.917947 4.080570 6.375378 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016250 4.302277 16 C 5.222216 1.350340 3.589083 3.734585 3.465105 17 C 6.249060 3.613356 3.610214 2.745118 3.649662 18 C 2.535363 6.254208 9.968309 4.388138 5.656512 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395760 4.108252 2.353429 4.133879 4.647121 21 C 5.939145 3.807054 6.069668 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124931 5.859983 23 C 7.489833 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635123 11.128235 5.189162 6.620534 25 C 7.055242 5.363241 6.576585 4.013968 2.087977 26 C 4.698417 8.709036 12.423467 6.536492 7.700252 27 C 4.972845 8.081566 11.081764 4.941145 6.764484 28 C 6.072907 9.988340 13.529935 7.465466 8.732944 29 C 6.289796 9.444323 12.303555 6.110461 7.916663 30 C 6.761411 10.323739 13.480311 7.286287 8.834045 31 C 8.185731 11.715206 14.740761 8.513608 10.076349 32 H 2.767324 2.329910 6.071621 3.302971 4.099132 33 H 3.258661 3.891407 7.434633 2.590971 2.072421 34 H 3.393659 2.307537 6.344914 3.353597 2.058699 35 H 4.382881 4.941026 6.928901 2.531850 5.190739 36 H 4.786456 3.888448 5.438715 3.106316 5.164701 37 H 3.829677 4.586414 7.060098 3.847275 5.932811 38 H 5.193044 4.597711 6.379710 0.976569 2.439054 39 H 6.457734 4.491120 4.495499 2.324102 3.846761 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351491 5.192143 2.596899 4.754388 5.442257 42 H 5.844804 3.434043 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169348 6.683886 44 H 7.989675 6.364160 7.067376 4.607778 3.129213 45 H 4.428917 8.668010 12.652668 7.015477 7.899788 46 H 4.904779 7.478016 10.168769 4.045767 6.162051 47 H 6.771402 10.836550 14.517379 8.493486 9.611047 48 H 7.113950 9.933437 12.431665 6.285102 8.261665 6 7 8 9 10 6 N 0.000000 7 N 5.093872 0.000000 8 N 6.965379 2.252685 0.000000 9 N 7.608586 10.732703 12.733383 0.000000 10 C 3.231032 2.969148 4.488064 10.390978 0.000000 11 C 2.494444 4.447381 5.929844 10.046222 1.559949 12 C 3.587403 2.425713 3.605245 10.452477 1.545800 13 C 4.669498 3.409314 4.386259 11.829998 1.533406 14 C 3.018694 5.376511 7.009950 10.085413 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553584 16 C 5.519618 4.296037 4.660128 12.929224 2.574570 17 C 5.495452 3.688781 4.700503 12.221536 2.546878 18 C 1.376538 5.988217 7.756354 6.861724 4.435860 19 C 6.849062 5.215028 5.202917 14.224241 3.864197 20 C 6.830159 4.713700 5.236717 13.573411 3.841978 21 C 6.059532 2.196954 1.323589 12.315326 3.594885 22 C 2.313969 6.459831 7.932394 7.769690 4.804963 23 C 7.391216 5.364013 5.450421 14.494101 4.329288 24 C 2.453235 6.715199 8.616283 5.392293 5.549714 25 C 6.403333 1.322766 1.352570 11.779429 4.116815 26 C 3.743584 7.843510 9.629008 4.830630 6.819535 27 C 2.828322 6.593570 8.676906 4.831220 5.637029 28 C 4.877516 8.717837 10.571928 3.509222 7.924441 29 C 4.213421 7.607539 9.708929 3.509459 6.928446 30 C 5.069992 8.616262 10.612923 2.590976 7.976493 31 C 6.464282 9.754676 11.758542 1.162664 9.295751 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973513 2.730990 4.162072 9.481184 2.159816 34 H 4.068063 3.300852 3.916560 11.132529 2.193591 35 H 2.788843 5.287423 7.161707 9.302584 2.828847 36 H 4.057093 5.499166 6.959212 11.051064 2.764492 37 H 3.250408 6.381110 7.969323 10.119506 3.498868 38 H 3.788996 1.921083 4.050875 9.739634 1.932029 39 H 5.268675 3.537902 4.939555 11.520553 2.709161 40 H 7.581048 6.051622 5.758117 15.063362 4.726865 41 H 7.571777 5.289402 5.822706 13.982351 4.712032 42 H 6.410630 3.226026 2.152659 12.919577 4.004137 43 H 3.358020 7.318692 8.674557 7.741228 5.824123 44 H 7.106051 2.102384 2.149528 11.945192 4.950610 45 H 4.108468 8.207128 9.827684 5.631446 7.095077 46 H 2.446466 5.910901 8.072695 5.650423 4.878925 47 H 5.844312 9.637614 11.410554 3.492106 8.893786 48 H 4.842072 7.792323 9.956961 3.492742 7.269987 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870958 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450077 5.905614 4.275580 2.218706 19 C 4.435433 4.400205 2.450312 4.832645 5.824594 20 C 4.744326 4.800108 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431427 22 C 3.910861 4.571914 6.187065 4.756946 2.436324 23 C 5.069576 5.082637 2.795977 5.174550 6.526060 24 C 4.938478 5.579400 7.045109 5.325974 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680372 8.326405 6.619370 4.728363 27 C 5.218733 5.879372 7.078506 5.346633 4.120670 28 C 7.360456 7.819894 9.434204 7.689466 5.975600 29 C 6.581108 7.145116 8.348372 6.620422 5.505802 30 C 7.542309 8.028145 9.449005 7.694516 6.305353 31 C 8.916466 9.353534 10.749540 8.998832 7.715508 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124620 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607267 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387187 5.615917 43 H 4.944806 5.449411 7.188721 5.797072 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979240 45 H 6.356977 6.821719 8.582024 6.943395 4.859584 46 H 4.565263 5.319858 6.249191 4.562533 3.713306 47 H 8.300212 8.702487 10.410440 8.674003 6.872180 48 H 7.043972 7.603578 8.609279 6.935471 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286218 6.826599 4.501886 4.967786 22 C 6.654424 7.289135 1.372956 8.007530 8.555848 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917254 7.797268 1.469653 9.267137 9.165165 25 C 4.877487 4.314640 7.252743 5.542820 5.040404 26 C 9.117267 9.143815 2.509710 10.483643 10.510461 27 C 8.134053 7.595416 2.481103 9.431153 8.962629 28 C 10.316564 10.141581 3.778456 11.674562 11.520314 29 C 9.455109 8.764226 3.760558 10.735239 10.121022 30 C 10.473485 9.976797 4.270777 11.794309 11.348964 31 C 11.820094 11.195741 5.699069 13.126213 12.557831 32 H 2.736682 3.856282 4.305576 3.967596 4.823017 33 H 4.135622 4.487364 3.629008 5.466150 5.742806 34 H 2.891524 4.123744 4.787542 4.167548 5.117437 35 H 4.547958 3.839391 4.089614 5.566175 4.988428 36 H 3.346867 3.002572 5.342232 4.128439 3.842499 37 H 4.527263 4.630622 4.294418 5.488912 5.574104 38 H 4.015298 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650608 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676853 4.781632 7.099871 4.361801 5.342946 43 H 7.572991 8.328512 2.219779 8.915403 9.581954 44 H 5.763337 4.862448 7.957137 6.323672 5.493020 45 H 9.229166 9.525502 2.744170 10.600343 10.868314 46 H 7.384908 6.650351 2.668779 8.634331 8.002532 47 H 11.240534 11.164849 4.653911 12.608448 12.543376 48 H 9.804609 8.857481 4.628133 11.028423 10.178936 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039603 8.845012 0.000000 24 C 7.829635 2.537069 9.800784 0.000000 25 C 2.089270 7.654283 5.589883 7.957330 0.000000 26 C 8.832678 3.023198 11.093406 1.402932 9.030895 27 C 8.047924 3.775624 9.772343 1.402361 7.829702 28 C 9.883718 4.406606 12.200201 2.424394 9.869759 29 C 9.186379 4.956929 11.007020 2.425275 8.778876 30 C 10.048902 5.215255 12.166247 2.801318 9.758947 31 C 11.281013 6.619916 13.437585 4.229629 10.842776 32 H 4.931904 4.210317 4.841201 5.685562 6.023754 33 H 3.201052 3.814164 6.125388 4.663086 3.870511 34 H 2.644232 4.596519 5.107455 6.057391 4.134354 35 H 6.395109 4.866667 5.723224 4.890117 6.515688 36 H 6.130186 5.780588 4.312063 6.390245 6.560776 37 H 6.992297 4.638642 5.929244 5.349214 7.579695 38 H 3.676265 5.656393 5.115772 5.627221 3.138912 39 H 4.673750 7.271881 3.372220 7.420030 4.258738 40 H 5.013411 8.508990 2.162167 9.982604 6.291856 41 H 5.752759 9.428337 2.144646 9.837152 5.505428 42 H 1.081205 6.933275 5.137672 8.217564 3.149054 43 H 7.602562 1.080620 9.816409 2.947110 8.460672 44 H 3.135041 8.473532 6.176476 8.521512 1.081467 45 H 8.943914 2.725100 11.329538 2.165031 9.367258 46 H 7.484366 4.041589 8.876806 2.146438 7.167044 47 H 10.711825 5.065642 13.185149 3.407463 10.756012 48 H 9.546894 5.899340 11.167854 3.408633 8.921474 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137020 8.074143 7.515976 8.388973 33 H 5.702529 5.025988 6.817220 6.260330 7.062907 34 H 7.053637 6.555995 8.283120 7.862484 8.645886 35 H 6.244953 4.653535 7.180721 5.842719 7.012853 36 H 7.699538 6.337450 8.754573 7.578605 8.706218 37 H 6.537516 5.502388 7.626155 6.755834 7.725576 38 H 6.922934 5.327602 7.787147 6.403528 7.564783 39 H 8.795939 7.039942 9.685881 8.116380 9.387818 40 H 11.140771 10.254014 12.380401 11.585545 12.589349 41 H 11.208737 9.502851 12.145388 10.583454 11.865324 42 H 9.153963 8.592536 10.284727 9.786726 10.578039 43 H 2.914427 4.322626 4.250865 5.322121 5.296486 44 H 9.592736 8.247024 10.320216 9.076810 10.086874 45 H 1.084895 3.404091 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383251 3.255801 0.000000 34 H 10.010130 2.600613 1.779354 0.000000 35 H 8.253081 3.058782 4.262406 4.742004 0.000000 36 H 9.983797 2.497201 4.715111 4.522255 1.776199 37 H 9.031816 2.474098 4.856208 4.871228 1.774236 38 H 8.735646 4.031688 2.595636 3.460937 3.485599 39 H 10.538122 4.316430 4.524816 4.583169 3.536987 40 H 13.947920 4.492467 6.144169 4.647935 6.436413 41 H 13.011150 5.802987 6.595909 6.117648 5.550408 42 H 11.856003 4.892687 3.584183 2.543372 6.828182 43 H 6.630472 5.142544 4.653842 5.377284 5.923111 44 H 11.074927 6.955243 4.764894 5.186570 7.110787 45 H 4.579412 6.841221 5.856326 7.034282 6.728323 46 H 4.595253 5.568600 4.593182 6.087252 3.763492 47 H 2.674679 8.952489 7.678759 9.101131 8.210788 48 H 2.674657 8.044199 6.785206 8.412953 6.041958 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816797 0.000000 39 H 3.162430 4.703817 2.407404 0.000000 40 H 4.931208 6.133250 6.047597 4.950175 0.000000 41 H 4.514493 6.282099 4.762327 2.498997 4.299214 42 H 6.394151 7.165921 4.506787 5.344417 4.653164 43 H 6.815873 5.598954 6.650984 8.332532 9.348857 44 H 7.244243 8.325866 3.662453 4.640437 7.107584 45 H 8.027102 6.782296 7.417470 9.289716 11.168856 46 H 5.484330 4.851087 4.469500 6.039988 9.508657 47 H 9.750142 8.557796 8.798280 10.735762 13.276488 48 H 7.809749 7.143761 6.524827 8.104693 11.935963 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473571 7.597258 0.000000 44 H 5.767292 4.166342 9.282217 0.000000 45 H 11.639334 9.143411 2.246283 10.010492 0.000000 46 H 8.494841 8.088638 4.796005 7.561161 4.296996 47 H 13.190813 11.066209 4.697561 11.211955 2.451821 48 H 10.536336 10.233284 6.345079 9.105561 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760332 0.0623245 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872769292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000002898 -0.000001904 2 9 0.000000313 -0.000002228 -0.000000735 3 9 -0.000000137 0.000001164 -0.000000203 4 8 -0.000000228 0.000001360 0.000000583 5 7 -0.000000108 -0.000000920 0.000002703 6 7 0.000000069 -0.000000163 -0.000001308 7 7 -0.000000221 0.000000300 0.000003433 8 7 -0.000000184 -0.000001168 0.000004974 9 7 -0.000000261 0.000002466 -0.000000045 10 6 -0.000000034 0.000000035 0.000000024 11 6 0.000000113 -0.000000368 -0.000001574 12 6 0.000000100 -0.000001367 0.000001216 13 6 -0.000000015 0.000000323 0.000000095 14 6 0.000000023 0.000001038 -0.000002641 15 6 0.000000180 -0.000000986 -0.000001572 16 6 0.000000169 -0.000000781 -0.000000413 17 6 -0.000000189 0.000001762 0.000000348 18 6 0.000000279 -0.000001079 -0.000001322 19 6 0.000000090 -0.000000567 -0.000000467 20 6 -0.000000258 0.000002085 0.000000221 21 6 -0.000000038 -0.000001804 0.000003566 22 6 0.000000402 -0.000002532 -0.000001719 23 6 -0.000000119 0.000000877 -0.000000075 24 6 0.000000108 -0.000000310 -0.000001060 25 6 -0.000000209 0.000000100 0.000004682 26 6 0.000000083 -0.000001153 -0.000001159 27 6 -0.000000076 0.000001208 -0.000000649 28 6 0.000000140 -0.000000378 -0.000000979 29 6 -0.000000160 0.000001944 -0.000000432 30 6 -0.000000114 0.000001139 -0.000000573 31 6 -0.000000276 0.000001855 -0.000000197 32 1 0.000000260 -0.000001296 -0.000001980 33 1 0.000000107 -0.000001403 0.000001340 34 1 0.000000232 -0.000002377 0.000000814 35 1 -0.000000102 0.000001915 -0.000002246 36 1 -0.000000009 0.000001428 -0.000002690 37 1 0.000000147 0.000000669 -0.000003796 38 1 -0.000000264 0.000001378 0.000001692 39 1 -0.000000352 0.000002676 0.000000585 40 1 0.000000225 -0.000001475 -0.000000766 41 1 -0.000000409 0.000003205 0.000000500 42 1 0.000000186 -0.000002897 0.000003101 43 1 0.000000549 -0.000003463 -0.000001822 44 1 -0.000000455 0.000001038 0.000005624 45 1 0.000000314 -0.000002320 -0.000001469 46 1 -0.000000194 0.000001876 -0.000000624 47 1 0.000000188 -0.000001053 -0.000000975 48 1 -0.000000368 0.000003143 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000033 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 74 96 DE= 1.27D-11 DEPred=-7.45D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00209 0.00282 0.00339 0.00463 Eigenvalues --- 0.00561 0.00991 0.01245 0.01482 0.01579 Eigenvalues --- 0.01613 0.01794 0.01913 0.01941 0.02073 Eigenvalues --- 0.02113 0.02135 0.02152 0.02171 0.02192 Eigenvalues --- 0.02199 0.02207 0.02225 0.02239 0.02251 Eigenvalues --- 0.02268 0.02277 0.02290 0.02321 0.02479 Eigenvalues --- 0.02521 0.02887 0.03029 0.03811 0.04796 Eigenvalues --- 0.04917 0.05000 0.05434 0.05486 0.05623 Eigenvalues --- 0.05706 0.05918 0.06390 0.06673 0.07158 Eigenvalues --- 0.07381 0.08169 0.08975 0.09276 0.12210 Eigenvalues --- 0.12875 0.14387 0.15023 0.15411 0.15927 Eigenvalues --- 0.15997 0.16004 0.16005 0.16007 0.16023 Eigenvalues --- 0.16063 0.16137 0.16159 0.16636 0.16922 Eigenvalues --- 0.17759 0.18324 0.20232 0.21594 0.21931 Eigenvalues --- 0.22454 0.22808 0.23297 0.23648 0.24044 Eigenvalues --- 0.24164 0.24385 0.24686 0.24956 0.25003 Eigenvalues --- 0.25029 0.25411 0.25977 0.26649 0.27005 Eigenvalues --- 0.28185 0.28437 0.29444 0.30536 0.31232 Eigenvalues --- 0.32371 0.33084 0.34042 0.34432 0.34509 Eigenvalues --- 0.34535 0.34578 0.34828 0.35303 0.35355 Eigenvalues --- 0.35407 0.35446 0.35469 0.35537 0.35574 Eigenvalues --- 0.35659 0.35767 0.35938 0.36069 0.36568 Eigenvalues --- 0.36831 0.41186 0.42238 0.42641 0.42751 Eigenvalues --- 0.43184 0.43903 0.45258 0.45646 0.46255 Eigenvalues --- 0.46649 0.47063 0.47571 0.47666 0.47797 Eigenvalues --- 0.48600 0.48934 0.50472 0.50904 0.52500 Eigenvalues --- 0.53237 0.54787 0.56102 0.57470 0.61721 Eigenvalues --- 0.63807 0.65765 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.01930371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34142 0.65858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.835682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701235 2.561145 2 9 0 -3.564276 -1.136553 1.728032 3 9 0 -6.998697 -1.092972 -1.444083 4 8 0 -0.864834 0.296936 -1.249646 5 7 0 -2.136033 2.031917 0.742846 6 7 0 1.551059 -1.019858 0.226885 7 7 0 -1.834010 2.740202 -0.365495 8 7 0 -3.515848 3.729763 0.760017 9 7 0 8.659853 0.910547 -1.678158 10 6 0 -1.554994 -0.206812 -0.135052 11 6 0 -0.884040 -1.560000 0.255004 12 6 0 -1.434369 0.798749 1.032765 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801518 -2.504270 -0.945456 15 6 0 0.479773 -1.381616 0.865123 16 6 0 -3.962329 -0.899197 0.459714 17 6 0 -3.507836 -0.231895 -1.769788 18 6 0 2.651015 -0.965474 1.052716 19 6 0 -5.296968 -1.122626 0.166484 20 6 0 -4.838914 -0.442219 -2.115265 21 6 0 -3.140284 2.632365 1.397635 22 6 0 2.402194 -1.304155 2.359771 23 6 0 -5.712394 -0.884576 -1.134748 24 6 0 3.947892 -0.566656 0.487973 25 6 0 -2.691340 3.746105 -0.312067 26 6 0 5.110708 -0.517414 1.271332 27 6 0 4.034017 -0.224345 -0.869238 28 6 0 6.322855 -0.138556 0.720273 29 6 0 5.241304 0.156029 -1.432124 30 6 0 6.395153 0.201119 -0.638445 31 6 0 7.643582 0.592222 -1.211628 32 1 0 -1.525265 -2.012114 1.017893 33 1 0 -0.377238 1.029859 1.187197 34 1 0 -1.850604 0.392115 1.954384 35 1 0 -0.146629 -2.086565 -1.711570 36 1 0 -1.792514 -2.664861 -1.377626 37 1 0 -0.401235 -3.472214 -0.633115 38 1 0 -1.066724 1.250780 -1.305418 39 1 0 -2.801720 0.106017 -2.519872 40 1 0 -5.983994 -1.469819 0.928912 41 1 0 -5.197444 -0.269363 -3.123678 42 1 0 -3.552950 2.246179 2.319357 43 1 0 3.084808 -1.343938 3.196546 44 1 0 -2.712753 4.514238 -1.073043 45 1 0 5.075784 -0.778060 2.323872 46 1 0 3.135956 -0.261078 -1.475335 47 1 0 7.215837 -0.104341 1.335084 48 1 0 5.296873 0.419002 -2.483140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596154 4.267136 6.292371 0.000000 5 N 5.057234 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332327 8.711820 3.122600 4.813958 7 N 5.913720 4.733488 6.521546 2.773188 1.349557 8 N 7.137427 4.961898 6.344058 4.780264 2.187891 9 N 9.346041 12.853874 15.787940 9.554046 11.120696 10 C 3.849520 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655161 2.960624 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917954 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249056 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388137 5.656518 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133880 4.647118 21 C 5.939130 3.807056 6.069666 4.200000 1.340823 22 C 1.710497 6.002161 10.143503 5.124924 5.859976 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635129 11.128237 5.189165 6.620550 25 C 7.055225 5.363243 6.576584 4.013969 2.087977 26 C 4.698415 8.709033 12.423463 6.536482 7.700237 27 C 4.972846 8.081584 11.081775 4.941172 6.764544 28 C 6.072905 9.988340 13.529934 7.465461 8.732941 29 C 6.289797 9.444342 12.303568 6.110489 7.916726 30 C 6.761410 10.323750 13.480317 7.286299 8.834077 31 C 8.185730 11.715218 14.740768 8.513623 10.076386 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258644 3.891408 7.434633 2.590971 2.072421 34 H 3.393646 2.307538 6.344913 3.353597 2.058699 35 H 4.382887 4.941022 6.928897 2.531851 5.190740 36 H 4.786461 3.888442 5.438712 3.106319 5.164701 37 H 3.829689 4.586410 7.060097 3.847276 5.932811 38 H 5.193032 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846759 40 H 6.933488 2.569960 2.608207 5.837238 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442255 42 H 5.844790 3.434045 6.098080 4.874762 2.130481 43 H 2.445334 6.812478 11.102950 6.169341 6.683878 44 H 7.989658 6.364162 7.067375 4.607779 3.129213 45 H 4.428914 8.667997 12.652657 7.015453 7.899741 46 H 4.904782 7.478043 10.168787 4.045817 6.162144 47 H 6.771400 10.836545 14.517374 8.493474 9.611026 48 H 7.113951 9.933463 12.431683 6.285144 8.261753 6 7 8 9 10 6 N 0.000000 7 N 5.093884 0.000000 8 N 6.965391 2.252685 0.000000 9 N 7.608588 10.732748 12.733435 0.000000 10 C 3.231037 2.969148 4.488064 10.390994 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587415 2.425713 3.605245 10.452507 1.545800 13 C 4.669501 3.409314 4.386259 11.830011 1.533406 14 C 3.018689 5.376512 7.009950 10.085404 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519621 4.296037 4.660129 12.929236 2.574570 17 C 5.495453 3.688779 4.700502 12.221547 2.546878 18 C 1.376538 5.988222 7.756360 6.861724 4.435862 19 C 6.849064 5.215028 5.202918 14.224252 3.864196 20 C 6.830160 4.713697 5.236715 13.573420 3.841978 21 C 6.059545 2.196954 1.323589 12.315372 3.594885 22 C 2.313969 6.459823 7.932387 7.769689 4.804959 23 C 7.391217 5.364012 5.450420 14.494110 4.329288 24 C 2.453236 6.715214 8.616301 5.392293 5.549720 25 C 6.403344 1.322766 1.352570 11.779481 4.116815 26 C 3.743584 7.843492 9.628989 4.830630 6.819528 27 C 2.828323 6.593636 8.676976 4.831220 5.637054 28 C 4.877517 8.717832 10.571923 3.509223 7.924440 29 C 4.213423 7.607609 9.709005 3.509459 6.928471 30 C 5.069993 8.616296 10.612962 2.590976 7.976506 31 C 6.464283 9.754717 11.758589 1.162664 9.295765 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973528 2.730990 4.162071 9.481218 2.159816 34 H 4.068075 3.300852 3.916560 11.132557 2.193591 35 H 2.788838 5.287424 7.161708 9.302576 2.828847 36 H 4.057089 5.499167 6.959211 11.051056 2.764492 37 H 3.250400 6.381111 7.969323 10.119487 3.498868 38 H 3.789002 1.921083 4.050875 9.739660 1.932029 39 H 5.268676 3.537899 4.939553 11.520564 2.709161 40 H 7.581050 6.051622 5.758118 15.063372 4.726865 41 H 7.571777 5.289399 5.822703 13.982360 4.712032 42 H 6.410643 3.226026 2.152659 12.919620 4.004137 43 H 3.358020 7.318682 8.674548 7.741225 5.824119 44 H 7.106062 2.102384 2.149528 11.945247 4.950610 45 H 4.108468 8.207077 9.827627 5.631446 7.095057 46 H 2.446467 5.911006 8.072801 5.650422 4.878966 47 H 5.844313 9.637589 11.410527 3.492106 8.893777 48 H 4.842074 7.792424 9.957071 3.492742 7.270023 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744327 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571909 6.187062 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579413 7.045113 5.325970 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680361 8.326399 6.619378 4.728362 27 C 5.218734 5.879420 7.078525 5.346613 4.120672 28 C 7.360457 7.819892 9.434202 7.689470 5.975600 29 C 6.581109 7.145164 8.348392 6.620403 5.505804 30 C 7.542310 8.028170 9.449015 7.694509 6.305354 31 C 8.916468 9.353563 10.749552 8.998823 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089946 2.829964 4.230686 3.124623 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615919 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821683 8.582008 6.943413 4.859583 46 H 4.565265 5.319931 6.249222 4.562498 3.713308 47 H 8.300213 8.702472 10.410432 8.674014 6.872180 48 H 7.043974 7.603644 8.609308 6.935443 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286216 6.826606 4.501886 4.967784 22 C 6.654424 7.289132 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917258 7.797270 1.469653 9.267140 9.165167 25 C 4.877488 4.314638 7.252749 5.542820 5.040402 26 C 9.117263 9.143809 2.509709 10.483640 10.510455 27 C 8.134070 7.595433 2.481104 9.431167 8.962642 28 C 10.316564 10.141578 3.778455 11.674561 11.520312 29 C 9.455127 8.764243 3.760558 10.735255 10.121036 30 C 10.473495 9.976805 4.270777 11.794317 11.348971 31 C 11.820105 11.195751 5.699069 13.126223 12.557839 32 H 2.736683 3.856285 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466150 5.742806 34 H 2.891524 4.123744 4.787549 4.167547 5.117436 35 H 4.547954 3.839389 4.089613 5.566171 4.988425 36 H 3.346862 3.002573 5.342231 4.128433 3.842499 37 H 4.527260 4.630622 4.294415 5.488909 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676854 4.781630 7.099878 4.361801 5.342944 43 H 7.572991 8.328510 2.219779 8.915404 9.581952 44 H 5.763337 4.862446 7.957142 6.323672 5.493018 45 H 9.229152 9.525486 2.744169 10.600332 10.868300 46 H 7.384935 6.650378 2.668780 8.634353 8.002554 47 H 11.240528 11.164841 4.653911 12.608443 12.543368 48 H 9.804635 8.857508 4.628133 11.028445 10.178959 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829652 2.537068 9.800786 0.000000 25 C 2.089270 7.654275 5.589882 7.957347 0.000000 26 C 8.832663 3.023196 11.093402 1.402932 9.030875 27 C 8.047987 3.775624 9.772355 1.402361 7.829772 28 C 9.883715 4.406605 12.200200 2.424394 9.869753 29 C 9.186446 4.956929 11.007034 2.425275 8.778953 30 C 10.048937 5.215254 12.166254 2.801318 9.758985 31 C 11.281055 6.619915 13.437594 4.229629 10.842822 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814157 6.125388 4.663102 3.870510 34 H 2.644231 4.596516 5.107455 6.057405 4.134354 35 H 6.395110 4.866670 5.723220 4.890114 6.515689 36 H 6.130184 5.780591 4.312060 6.390241 6.560777 37 H 6.992297 4.638648 5.929243 5.349206 7.579695 38 H 3.676265 5.656385 5.115772 5.627228 3.138912 39 H 4.673748 7.271878 3.372220 7.420032 4.258735 40 H 5.013412 8.508991 2.162167 9.982609 6.291857 41 H 5.752756 9.428335 2.144646 9.837153 5.505425 42 H 1.081205 6.933270 5.137671 8.217581 3.149054 43 H 7.602555 1.080620 9.816409 2.947109 8.460661 44 H 3.135041 8.473523 6.176475 8.521528 1.081467 45 H 8.943863 2.725096 11.329527 2.165031 9.367201 46 H 7.484461 4.041590 8.876827 2.146438 7.167153 47 H 10.711802 5.065639 13.185143 3.407463 10.755984 48 H 9.546989 5.899341 11.167875 3.408633 8.921587 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702516 5.026045 6.817218 6.260386 7.062936 34 H 7.053629 6.556038 8.283121 7.862527 8.645910 35 H 6.244961 4.653514 7.180726 5.842700 7.012846 36 H 7.699545 6.337432 8.754577 7.578588 8.706212 37 H 6.537528 5.502351 7.626160 6.755798 7.725561 38 H 6.922920 5.327645 7.787141 6.403573 7.564803 39 H 8.795931 7.039959 9.685878 8.116399 9.387826 40 H 11.140769 10.254028 12.380401 11.585559 12.589357 41 H 11.208731 9.502863 12.145385 10.583467 11.865329 42 H 9.153949 8.592596 10.284725 9.786789 10.578072 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592714 8.247097 10.320208 9.076891 10.086913 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383283 3.255799 0.000000 34 H 10.010157 2.600612 1.779354 0.000000 35 H 8.253074 3.058782 4.262409 4.742005 0.000000 36 H 9.983790 2.497201 4.715112 4.522253 1.776199 37 H 9.031799 2.474098 4.856210 4.871228 1.774236 38 H 8.735669 4.031688 2.595636 3.460936 3.485600 39 H 10.538132 4.316433 4.524815 4.583168 3.536987 40 H 13.947929 4.492467 6.144169 4.647935 6.436408 41 H 13.011157 5.802990 6.595908 6.117647 5.550406 42 H 11.856043 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653833 5.377280 5.923115 44 H 11.074976 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841222 5.856283 7.034251 6.728341 46 H 4.595253 5.568599 4.593270 6.087316 3.763453 47 H 2.674679 8.952490 7.678742 9.101119 8.210799 48 H 2.674657 8.044198 6.785282 8.413012 6.041929 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931201 6.133246 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344415 4.653165 43 H 6.815876 5.598960 6.650975 8.332527 9.348859 44 H 7.244244 8.325867 3.662454 4.640435 7.107585 45 H 8.027118 6.782328 7.417435 9.289699 11.168846 46 H 5.484300 4.851026 4.469575 6.040017 9.508677 47 H 9.750152 8.557813 8.798263 10.735752 13.276484 48 H 7.809724 7.143710 6.524894 8.104722 11.935983 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473569 7.597252 0.000000 44 H 5.767289 4.166342 9.282206 0.000000 45 H 11.639321 9.143363 2.246278 10.010432 0.000000 46 H 8.494861 8.088726 4.796007 7.561275 4.296996 47 H 13.190805 11.066188 4.697557 11.211925 2.451821 48 H 10.536357 10.233373 6.345079 9.105682 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3867635397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000002892 -0.000001941 2 9 0.000000307 -0.000002230 -0.000000707 3 9 -0.000000131 0.000001163 -0.000000194 4 8 -0.000000218 0.000001368 0.000000563 5 7 0.000000048 -0.000001014 0.000002626 6 7 0.000000085 -0.000000162 -0.000001249 7 7 -0.000000301 0.000000266 0.000003567 8 7 -0.000000133 -0.000001035 0.000004752 9 7 -0.000000295 0.000002471 -0.000000017 10 6 0.000000012 0.000000020 0.000000069 11 6 0.000000132 -0.000000351 -0.000001543 12 6 0.000000060 -0.000001266 0.000001215 13 6 -0.000000025 0.000000325 0.000000020 14 6 0.000000028 0.000001007 -0.000002628 15 6 0.000000213 -0.000000989 -0.000001557 16 6 0.000000129 -0.000000804 -0.000000377 17 6 -0.000000227 0.000001762 0.000000311 18 6 0.000000209 -0.000001067 -0.000001348 19 6 0.000000071 -0.000000560 -0.000000480 20 6 -0.000000265 0.000002069 0.000000259 21 6 0.000000030 -0.000001881 0.000003557 22 6 0.000000410 -0.000002551 -0.000001707 23 6 -0.000000081 0.000000896 -0.000000117 24 6 0.000000091 -0.000000324 -0.000001071 25 6 -0.000000309 0.000000153 0.000004754 26 6 0.000000220 -0.000001136 -0.000001189 27 6 -0.000000122 0.000001234 -0.000000664 28 6 0.000000106 -0.000000421 -0.000000955 29 6 -0.000000180 0.000001975 -0.000000424 30 6 -0.000000098 0.000001123 -0.000000482 31 6 -0.000000213 0.000001865 -0.000000265 32 1 0.000000259 -0.000001292 -0.000001982 33 1 0.000000091 -0.000001410 0.000001334 34 1 0.000000231 -0.000002384 0.000000816 35 1 -0.000000093 0.000001927 -0.000002257 36 1 -0.000000021 0.000001427 -0.000002697 37 1 0.000000146 0.000000671 -0.000003801 38 1 -0.000000263 0.000001377 0.000001683 39 1 -0.000000350 0.000002669 0.000000601 40 1 0.000000225 -0.000001474 -0.000000759 41 1 -0.000000403 0.000003200 0.000000509 42 1 0.000000144 -0.000002914 0.000003185 43 1 0.000000519 -0.000003460 -0.000001845 44 1 -0.000000452 0.000001015 0.000005640 45 1 0.000000344 -0.000002344 -0.000001463 46 1 -0.000000195 0.000001882 -0.000000620 47 1 0.000000174 -0.000001071 -0.000000996 48 1 -0.000000369 0.000003170 -0.000000127 ------------------------------------------------------------------- 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 0.000000092 RMS 0.000000015 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 97 DE= 5.50D-11 DEPred=-1.84D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00190 0.00288 0.00330 0.00466 Eigenvalues --- 0.00565 0.00991 0.01240 0.01481 0.01575 Eigenvalues --- 0.01621 0.01794 0.01916 0.01939 0.02072 Eigenvalues --- 0.02109 0.02135 0.02151 0.02171 0.02192 Eigenvalues --- 0.02198 0.02207 0.02223 0.02239 0.02251 Eigenvalues --- 0.02268 0.02277 0.02290 0.02323 0.02478 Eigenvalues --- 0.02520 0.02884 0.02999 0.03810 0.04795 Eigenvalues --- 0.04908 0.04993 0.05449 0.05478 0.05622 Eigenvalues --- 0.05699 0.05912 0.06368 0.06669 0.07155 Eigenvalues --- 0.07390 0.08179 0.08935 0.09269 0.12173 Eigenvalues --- 0.12828 0.14327 0.14734 0.15266 0.15932 Eigenvalues --- 0.15992 0.16003 0.16005 0.16005 0.16016 Eigenvalues --- 0.16050 0.16113 0.16158 0.16624 0.16943 Eigenvalues --- 0.17736 0.18308 0.20133 0.21591 0.21819 Eigenvalues --- 0.22453 0.22794 0.23294 0.23604 0.23983 Eigenvalues --- 0.24120 0.24326 0.24682 0.24935 0.24998 Eigenvalues --- 0.25007 0.25211 0.25960 0.26623 0.26939 Eigenvalues --- 0.28033 0.28382 0.29425 0.30389 0.31160 Eigenvalues --- 0.32294 0.33036 0.34028 0.34431 0.34490 Eigenvalues --- 0.34528 0.34562 0.34833 0.35286 0.35354 Eigenvalues --- 0.35404 0.35446 0.35468 0.35529 0.35572 Eigenvalues --- 0.35655 0.35733 0.35931 0.36007 0.36577 Eigenvalues --- 0.36622 0.41102 0.42203 0.42559 0.42724 Eigenvalues --- 0.43171 0.43640 0.45263 0.45649 0.46219 Eigenvalues --- 0.46534 0.47031 0.47540 0.47627 0.47753 Eigenvalues --- 0.48502 0.48920 0.50127 0.50439 0.52529 Eigenvalues --- 0.53225 0.54560 0.56100 0.57446 0.61627 Eigenvalues --- 0.63734 0.65663 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.31332911D-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: 0.67596 0.32404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 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3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 -0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.397902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701246 2.561145 2 9 0 -3.564275 -1.136545 1.728036 3 9 0 -6.998700 -1.092968 -1.444075 4 8 0 -0.864833 0.296928 -1.249651 5 7 0 -2.136026 2.031917 0.742838 6 7 0 1.551057 -1.019860 0.226887 7 7 0 -1.834003 2.740198 -0.365506 8 7 0 -3.515836 3.729767 0.760006 9 7 0 8.659845 0.910569 -1.678152 10 6 0 -1.554992 -0.206816 -0.135054 11 6 0 -0.884042 -1.560004 0.255005 12 6 0 -1.434364 0.798748 1.032760 13 6 0 -3.029967 -0.450544 -0.476197 14 6 0 -0.801521 -2.504277 -0.945452 15 6 0 0.479772 -1.381621 0.865124 16 6 0 -3.962329 -0.899193 0.459717 17 6 0 -3.507837 -0.231901 -1.769787 18 6 0 2.651013 -0.965479 1.052717 19 6 0 -5.296969 -1.122620 0.166490 20 6 0 -4.838916 -0.442223 -2.115262 21 6 0 -3.140274 2.632370 1.397627 22 6 0 2.402193 -1.304165 2.359771 23 6 0 -5.712396 -0.884574 -1.134742 24 6 0 3.947889 -0.566657 0.487974 25 6 0 -2.691330 3.746103 -0.312080 26 6 0 5.110709 -0.517432 1.271329 27 6 0 4.034010 -0.224323 -0.869231 28 6 0 6.322855 -0.138568 0.720271 29 6 0 5.241295 0.156056 -1.432116 30 6 0 6.395148 0.201130 -0.638441 31 6 0 7.643575 0.592238 -1.211623 32 1 0 -1.525267 -2.012115 1.017895 33 1 0 -0.377232 1.029857 1.187189 34 1 0 -1.850599 0.392119 1.954380 35 1 0 -0.146632 -2.086576 -1.711567 36 1 0 -1.792518 -2.664868 -1.377622 37 1 0 -0.401240 -3.472221 -0.633108 38 1 0 -1.066722 1.250771 -1.305426 39 1 0 -2.801721 0.106007 -2.519873 40 1 0 -5.983994 -1.469808 0.928921 41 1 0 -5.197447 -0.269370 -3.123675 42 1 0 -3.552940 2.246187 2.319351 43 1 0 3.084808 -1.343949 3.196546 44 1 0 -2.712743 4.514233 -1.073059 45 1 0 5.075789 -0.778096 2.323865 46 1 0 3.135946 -0.261043 -1.475325 47 1 0 7.215840 -0.104366 1.335079 48 1 0 5.296860 0.419047 -2.483128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596159 4.267136 6.292371 0.000000 5 N 5.057241 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711819 3.122598 4.813951 7 N 5.913728 4.733487 6.521546 2.773188 1.349557 8 N 7.137434 4.961897 6.344059 4.780264 2.187891 9 N 9.346041 12.853867 15.787937 9.554039 11.120676 10 C 3.849523 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655167 2.960624 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917951 4.080568 6.375377 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016249 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388137 5.656514 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939137 3.807055 6.069667 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124928 5.859978 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635125 11.128236 5.189163 6.620541 25 C 7.055233 5.363242 6.576584 4.013969 2.087977 26 C 4.698415 8.709032 12.423464 6.536485 7.700237 27 C 4.972846 8.081576 11.081772 4.941162 6.764520 28 C 6.072905 9.988338 13.529933 7.465461 8.732937 29 C 6.289797 9.444334 12.303564 6.110478 7.916700 30 C 6.761410 10.323744 13.480315 7.286294 8.834061 31 C 8.185730 11.715212 14.740765 8.513616 10.076367 32 H 2.767325 2.329909 6.071622 3.302971 4.099132 33 H 3.258652 3.891407 7.434633 2.590971 2.072421 34 H 3.393652 2.307538 6.344913 3.353597 2.058699 35 H 4.382885 4.941024 6.928899 2.531851 5.190740 36 H 4.786459 3.888445 5.438714 3.106317 5.164701 37 H 3.829683 4.586412 7.060098 3.847275 5.932811 38 H 5.193038 4.597711 6.379710 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442256 42 H 5.844796 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169345 6.683881 44 H 7.989666 6.364160 7.067374 4.607779 3.129213 45 H 4.428914 8.667998 12.652659 7.015460 7.899752 46 H 4.904781 7.478033 10.168781 4.045799 6.162110 47 H 6.771400 10.836544 14.517375 8.493477 9.611027 48 H 7.113951 9.933453 12.431678 6.285129 8.261719 6 7 8 9 10 6 N 0.000000 7 N 5.093878 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608587 10.732727 12.733409 0.000000 10 C 3.231035 2.969148 4.488065 10.390987 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587409 2.425713 3.605246 10.452492 1.545800 13 C 4.669500 3.409313 4.386259 11.830005 1.533406 14 C 3.018691 5.376511 7.009950 10.085409 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519619 4.296037 4.660128 12.929230 2.574570 17 C 5.495453 3.688780 4.700503 12.221543 2.546878 18 C 1.376538 5.988219 7.756356 6.861724 4.435860 19 C 6.849063 5.215028 5.202918 14.224247 3.864196 20 C 6.830159 4.713698 5.236717 13.573417 3.841978 21 C 6.059538 2.196954 1.323589 12.315349 3.594885 22 C 2.313969 6.459826 7.932389 7.769689 4.804960 23 C 7.391216 5.364012 5.450420 14.494107 4.329288 24 C 2.453236 6.715206 8.616290 5.392293 5.549717 25 C 6.403338 1.322766 1.352570 11.779456 4.116815 26 C 3.743584 7.843495 9.628990 4.830630 6.819529 27 C 2.828323 6.593610 8.676948 4.831220 5.637044 28 C 4.877516 8.717829 10.571918 3.509222 7.924438 29 C 4.213423 7.607581 9.708973 3.509459 6.928461 30 C 5.069993 8.616280 10.612942 2.590976 7.976500 31 C 6.464283 9.754698 11.758566 1.162664 9.295759 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973520 2.730991 4.162071 9.481201 2.159816 34 H 4.068068 3.300852 3.916560 11.132543 2.193591 35 H 2.788841 5.287423 7.161708 9.302581 2.828847 36 H 4.057092 5.499167 6.959212 11.051061 2.764492 37 H 3.250404 6.381110 7.969323 10.119497 3.498868 38 H 3.788999 1.921083 4.050875 9.739649 1.932029 39 H 5.268676 3.537900 4.939555 11.520560 2.709161 40 H 7.581049 6.051621 5.758117 15.063368 4.726865 41 H 7.571777 5.289400 5.822705 13.982358 4.712032 42 H 6.410636 3.226026 2.152659 12.919598 4.004137 43 H 3.358020 7.318687 8.674551 7.741225 5.824121 44 H 7.106057 2.102384 2.149528 11.945221 4.950610 45 H 4.108467 8.207090 9.827640 5.631446 7.095062 46 H 2.446467 5.910967 8.072762 5.650423 4.878952 47 H 5.844312 9.637592 11.410528 3.492106 8.893778 48 H 4.842074 7.792386 9.957028 3.492742 7.270010 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571911 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579406 7.045111 5.325973 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680361 8.326400 6.619377 4.728362 27 C 5.218734 5.879401 7.078518 5.346622 4.120672 28 C 7.360457 7.819888 9.434201 7.689471 5.975600 29 C 6.581109 7.145144 8.348385 6.620412 5.505803 30 C 7.542310 8.028157 9.449010 7.694513 6.305354 31 C 8.916468 9.353548 10.749546 8.998828 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089947 2.829964 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762052 3.869206 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387187 5.615917 43 H 4.944806 5.449407 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821691 8.582011 6.943408 4.859582 46 H 4.565265 5.319904 6.249212 4.562512 3.713308 47 H 8.300212 8.702473 10.410433 8.674012 6.872180 48 H 7.043974 7.603618 8.609298 6.935455 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286217 6.826601 4.501886 4.967785 22 C 6.654424 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797269 1.469653 9.267138 9.165166 25 C 4.877487 4.314639 7.252745 5.542819 5.040403 26 C 9.117263 9.143810 2.509709 10.483639 10.510456 27 C 8.134064 7.595427 2.481104 9.431162 8.962638 28 C 10.316562 10.141579 3.778455 11.674560 11.520312 29 C 9.455120 8.764237 3.760558 10.735249 10.121032 30 C 10.473490 9.976802 4.270777 11.794313 11.348968 31 C 11.820100 11.195747 5.699069 13.126218 12.557836 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629011 5.466149 5.742806 34 H 2.891523 4.123744 4.787545 4.167547 5.117436 35 H 4.547956 3.839390 4.089614 5.566173 4.988426 36 H 3.346865 3.002573 5.342232 4.128436 3.842500 37 H 4.527262 4.630622 4.294417 5.488911 5.574104 38 H 4.015298 2.893612 4.928910 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676854 4.781632 7.099873 4.361801 5.342946 43 H 7.572990 8.328511 2.219779 8.915403 9.581953 44 H 5.763337 4.862447 7.957139 6.323671 5.493019 45 H 9.229154 9.525490 2.744169 10.600333 10.868304 46 H 7.384926 6.650369 2.668780 8.634345 8.002547 47 H 11.240528 11.164843 4.653911 12.608443 12.543370 48 H 9.804626 8.857499 4.628133 11.028437 10.178952 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829642 2.537068 9.800785 0.000000 25 C 2.089270 7.654278 5.589882 7.957338 0.000000 26 C 8.832662 3.023196 11.093402 1.402932 9.030877 27 C 8.047962 3.775624 9.772351 1.402361 7.829745 28 C 9.883710 4.406605 12.200199 2.424394 9.869750 29 C 9.186418 4.956929 11.007029 2.425275 8.778922 30 C 10.048919 5.215254 12.166252 2.801318 9.758967 31 C 11.281033 6.619915 13.437591 4.229629 10.842800 32 H 4.931904 4.210317 4.841202 5.685562 6.023754 33 H 3.201052 3.814159 6.125388 4.663093 3.870511 34 H 2.644231 4.596516 5.107455 6.057397 4.134354 35 H 6.395110 4.866669 5.723222 4.890116 6.515689 36 H 6.130186 5.780590 4.312062 6.390244 6.560777 37 H 6.992297 4.638645 5.929244 5.349211 7.579695 38 H 3.676265 5.656389 5.115772 5.627224 3.138912 39 H 4.673749 7.271879 3.372220 7.420031 4.258737 40 H 5.013411 8.508990 2.162167 9.982606 6.291856 41 H 5.752758 9.428335 2.144646 9.837152 5.505426 42 H 1.081205 6.933271 5.137672 8.217570 3.149054 43 H 7.602557 1.080620 9.816409 2.947109 8.460666 44 H 3.135041 8.473526 6.176475 8.521520 1.081467 45 H 8.943874 2.725096 11.329529 2.165031 9.367215 46 H 7.484425 4.041590 8.876820 2.146438 7.167113 47 H 10.711803 5.065639 13.185144 3.407462 10.755987 48 H 9.546952 5.899340 11.167869 3.408633 8.921544 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388974 33 H 5.702516 5.026021 6.817214 6.260363 7.062921 34 H 7.053627 6.556020 8.283116 7.862509 8.645897 35 H 6.244959 4.653523 7.180726 5.842709 7.012851 36 H 7.699544 6.337440 8.754578 7.578596 8.706216 37 H 6.537526 5.502366 7.626161 6.755813 7.725569 38 H 6.922923 5.327629 7.787141 6.403556 7.564794 39 H 8.795933 7.039954 9.685878 8.116393 9.387823 40 H 11.140768 10.254023 12.380399 11.585554 12.589353 41 H 11.208732 9.502859 12.145386 10.583464 11.865328 42 H 9.153947 8.592571 10.284719 9.786762 10.578054 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592717 8.247069 10.320205 9.076859 10.086894 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383267 3.255800 0.000000 34 H 10.010143 2.600613 1.779354 0.000000 35 H 8.253079 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715112 4.522254 1.776199 37 H 9.031808 2.474098 4.856209 4.871228 1.774236 38 H 8.735659 4.031688 2.595636 3.460936 3.485599 39 H 10.538128 4.316431 4.524815 4.583169 3.536987 40 H 13.947925 4.492467 6.144168 4.647934 6.436411 41 H 13.011155 5.802988 6.595909 6.117647 5.550407 42 H 11.856022 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653836 5.377281 5.923114 44 H 11.074953 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856293 7.034257 6.728336 46 H 4.595253 5.568600 4.593237 6.087292 3.763468 47 H 2.674679 8.952489 7.678742 9.101118 8.210798 48 H 2.674657 8.044199 6.785252 8.412989 6.041941 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394150 7.165921 4.506788 5.344416 4.653165 43 H 6.815875 5.598957 6.650979 8.332529 9.348858 44 H 7.244244 8.325867 3.662454 4.640436 7.107584 45 H 8.027114 6.782319 7.417445 9.289704 11.168847 46 H 5.484312 4.851049 4.469549 6.040008 9.508670 47 H 9.750150 8.557810 8.798266 10.735755 13.276483 48 H 7.809735 7.143730 6.524870 8.104712 11.935976 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473570 7.597253 0.000000 44 H 5.767290 4.166342 9.282211 0.000000 45 H 11.639324 9.143373 2.246278 10.010448 0.000000 46 H 8.494855 8.088693 4.796006 7.561234 4.296996 47 H 13.190808 11.066187 4.697558 11.211929 2.451821 48 H 10.536351 10.233338 6.345079 9.105636 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760335 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870552978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2520 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000002895 -0.000001917 2 9 0.000000299 -0.000002232 -0.000000709 3 9 -0.000000128 0.000001161 -0.000000194 4 8 -0.000000194 0.000001345 0.000000574 5 7 -0.000000046 -0.000001006 0.000002730 6 7 0.000000122 -0.000000181 -0.000001253 7 7 -0.000000222 0.000000274 0.000003482 8 7 -0.000000139 -0.000001150 0.000004837 9 7 -0.000000328 0.000002452 -0.000000008 10 6 -0.000000018 0.000000025 0.000000073 11 6 0.000000132 -0.000000374 -0.000001554 12 6 0.000000085 -0.000001298 0.000001221 13 6 -0.000000042 0.000000318 0.000000003 14 6 0.000000035 0.000001003 -0.000002638 15 6 0.000000203 -0.000000975 -0.000001537 16 6 0.000000119 -0.000000810 -0.000000391 17 6 -0.000000220 0.000001770 0.000000327 18 6 0.000000210 -0.000001031 -0.000001369 19 6 0.000000101 -0.000000565 -0.000000451 20 6 -0.000000258 0.000002075 0.000000254 21 6 0.000000001 -0.000001827 0.000003551 22 6 0.000000395 -0.000002550 -0.000001721 23 6 -0.000000104 0.000000892 -0.000000125 24 6 0.000000095 -0.000000312 -0.000001086 25 6 -0.000000303 0.000000184 0.000004739 26 6 0.000000166 -0.000001131 -0.000001179 27 6 -0.000000118 0.000001220 -0.000000656 28 6 0.000000091 -0.000000446 -0.000000791 29 6 -0.000000313 0.000001942 -0.000000479 30 6 -0.000000170 0.000001108 -0.000000503 31 6 -0.000000005 0.000001933 -0.000000345 32 1 0.000000270 -0.000001279 -0.000001986 33 1 0.000000090 -0.000001396 0.000001334 34 1 0.000000237 -0.000002373 0.000000804 35 1 -0.000000096 0.000001923 -0.000002257 36 1 -0.000000013 0.000001433 -0.000002691 37 1 0.000000141 0.000000676 -0.000003802 38 1 -0.000000262 0.000001402 0.000001675 39 1 -0.000000356 0.000002674 0.000000609 40 1 0.000000218 -0.000001481 -0.000000763 41 1 -0.000000410 0.000003202 0.000000503 42 1 0.000000167 -0.000002902 0.000003138 43 1 0.000000502 -0.000003465 -0.000001852 44 1 -0.000000445 0.000001025 0.000005626 45 1 0.000000378 -0.000002317 -0.000001472 46 1 -0.000000172 0.000001854 -0.000000617 47 1 0.000000206 -0.000001048 -0.000000985 48 1 -0.000000347 0.000003154 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 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 74 98 DE= -5.23D-11 DEPred=-3.40D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00215 0.00293 0.00341 0.00463 Eigenvalues --- 0.00565 0.00991 0.01246 0.01482 0.01572 Eigenvalues --- 0.01618 0.01797 0.01920 0.01943 0.02072 Eigenvalues --- 0.02112 0.02135 0.02153 0.02171 0.02192 Eigenvalues --- 0.02198 0.02207 0.02226 0.02239 0.02251 Eigenvalues --- 0.02268 0.02277 0.02290 0.02324 0.02479 Eigenvalues --- 0.02521 0.02892 0.03050 0.03810 0.04794 Eigenvalues --- 0.04915 0.04996 0.05433 0.05488 0.05624 Eigenvalues --- 0.05707 0.05919 0.06399 0.06683 0.07165 Eigenvalues --- 0.07389 0.08171 0.08985 0.09278 0.12213 Eigenvalues --- 0.12857 0.14409 0.15053 0.15431 0.15930 Eigenvalues --- 0.15997 0.16004 0.16005 0.16007 0.16022 Eigenvalues --- 0.16067 0.16143 0.16160 0.16656 0.16927 Eigenvalues --- 0.17772 0.18318 0.20242 0.21592 0.21922 Eigenvalues --- 0.22453 0.22809 0.23299 0.23659 0.24043 Eigenvalues --- 0.24160 0.24400 0.24686 0.24957 0.25004 Eigenvalues --- 0.25017 0.25417 0.25993 0.26654 0.26999 Eigenvalues --- 0.28195 0.28404 0.29446 0.30604 0.31242 Eigenvalues --- 0.32393 0.33079 0.34048 0.34432 0.34511 Eigenvalues --- 0.34536 0.34587 0.34828 0.35311 0.35353 Eigenvalues --- 0.35406 0.35447 0.35469 0.35538 0.35575 Eigenvalues --- 0.35662 0.35770 0.35946 0.36082 0.36575 Eigenvalues --- 0.36857 0.41252 0.42273 0.42681 0.42725 Eigenvalues --- 0.43195 0.43936 0.45275 0.45658 0.46269 Eigenvalues --- 0.46639 0.47062 0.47576 0.47664 0.47800 Eigenvalues --- 0.48596 0.48938 0.50445 0.50997 0.52530 Eigenvalues --- 0.53234 0.54880 0.56107 0.57473 0.61712 Eigenvalues --- 0.63822 0.65831 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.39811910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35245 0.64755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 -0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92532 0.00000 0.00000 -0.00000 0.00000 1.92532 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 -0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 0.00000 -0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 0.00000 2.07752 A47 2.20519 0.00000 -0.00000 0.00000 -0.00000 2.20519 A48 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12404 -0.00000 -0.00000 0.00000 -0.00000 2.12404 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 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D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 -0.00000 0.00000 -0.00000 -0.00192 D89 -3.11932 -0.00000 -0.00001 -0.00000 -0.00001 -3.11932 D90 0.02252 -0.00000 -0.00001 -0.00000 -0.00001 0.02251 D91 0.02109 -0.00000 -0.00001 -0.00000 -0.00001 0.02108 D92 -3.12026 -0.00000 -0.00001 0.00000 -0.00001 -3.12027 D93 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000009 0.000004 NO Predicted change in Energy=-4.419875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701239 2.561146 2 9 0 -3.564276 -1.136551 1.728034 3 9 0 -6.998698 -1.092971 -1.444081 4 8 0 -0.864833 0.296934 -1.249648 5 7 0 -2.136031 2.031917 0.742843 6 7 0 1.551058 -1.019859 0.226886 7 7 0 -1.834007 2.740200 -0.365498 8 7 0 -3.515844 3.729765 0.760013 9 7 0 8.659850 0.910554 -1.678156 10 6 0 -1.554993 -0.206813 -0.135052 11 6 0 -0.884041 -1.560002 0.255005 12 6 0 -1.434367 0.798748 1.032764 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801519 -2.504273 -0.945454 15 6 0 0.479772 -1.381617 0.865123 16 6 0 -3.962329 -0.899196 0.459715 17 6 0 -3.507836 -0.231897 -1.769788 18 6 0 2.651014 -0.965476 1.052716 19 6 0 -5.296968 -1.122624 0.166486 20 6 0 -4.838914 -0.442220 -2.115264 21 6 0 -3.140281 2.632366 1.397632 22 6 0 2.402194 -1.304158 2.359771 23 6 0 -5.712394 -0.884575 -1.134746 24 6 0 3.947891 -0.566656 0.487973 25 6 0 -2.691336 3.746104 -0.312071 26 6 0 5.110709 -0.517420 1.271331 27 6 0 4.034015 -0.224338 -0.869236 28 6 0 6.322855 -0.138560 0.720272 29 6 0 5.241301 0.156038 -1.432121 30 6 0 6.395151 0.201123 -0.638444 31 6 0 7.643579 0.592227 -1.211626 32 1 0 -1.525266 -2.012114 1.017894 33 1 0 -0.377236 1.029858 1.187195 34 1 0 -1.850603 0.392117 1.954383 35 1 0 -0.146630 -2.086569 -1.711569 36 1 0 -1.792516 -2.664864 -1.377624 37 1 0 -0.401236 -3.472216 -0.633112 38 1 0 -1.066723 1.250777 -1.305420 39 1 0 -2.801720 0.106014 -2.519872 40 1 0 -5.983994 -1.469816 0.928915 41 1 0 -5.197445 -0.269365 -3.123677 42 1 0 -3.552947 2.246181 2.319354 43 1 0 3.084808 -1.343942 3.196546 44 1 0 -2.712750 4.514236 -1.073048 45 1 0 5.075786 -0.778072 2.323869 46 1 0 3.135952 -0.261066 -1.475332 47 1 0 7.215838 -0.104349 1.335082 48 1 0 5.296868 0.419017 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596155 4.267136 6.292371 0.000000 5 N 5.057236 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813956 7 N 5.913723 4.733488 6.521547 2.773188 1.349557 8 N 7.137430 4.961898 6.344058 4.780264 2.187891 9 N 9.346041 12.853872 15.787939 9.554043 11.120689 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655163 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917953 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249057 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388137 5.656517 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939132 3.807056 6.069666 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124925 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635128 11.128236 5.189165 6.620547 25 C 7.055228 5.363243 6.576584 4.013968 2.087977 26 C 4.698415 8.709033 12.423463 6.536483 7.700237 27 C 4.972846 8.081581 11.081774 4.941169 6.764536 28 C 6.072905 9.988340 13.529934 7.465461 8.732940 29 C 6.289797 9.444339 12.303566 6.110485 7.916717 30 C 6.761410 10.323748 13.480316 7.286297 8.834072 31 C 8.185730 11.715216 14.740767 8.513620 10.076380 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258646 3.891408 7.434633 2.590971 2.072421 34 H 3.393648 2.307538 6.344913 3.353597 2.058699 35 H 4.382886 4.941022 6.928897 2.531851 5.190740 36 H 4.786461 3.888442 5.438713 3.106319 5.164701 37 H 3.829687 4.586410 7.060097 3.847275 5.932811 38 H 5.193034 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846759 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442255 42 H 5.844792 3.434045 6.098080 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169342 6.683879 44 H 7.989661 6.364162 7.067375 4.607779 3.129213 45 H 4.428914 8.667998 12.652658 7.015455 7.899745 46 H 4.904781 7.478040 10.168784 4.045811 6.162132 47 H 6.771400 10.836545 14.517374 8.493475 9.611026 48 H 7.113951 9.933459 12.431681 6.285138 8.261742 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965389 2.252685 0.000000 9 N 7.608587 10.732740 12.733426 0.000000 10 C 3.231037 2.969148 4.488064 10.390991 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587413 2.425713 3.605246 10.452502 1.545800 13 C 4.669501 3.409314 4.386259 11.830009 1.533406 14 C 3.018690 5.376512 7.009950 10.085405 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519620 4.296037 4.660129 12.929234 2.574570 17 C 5.495453 3.688780 4.700502 12.221546 2.546878 18 C 1.376538 5.988221 7.756359 6.861724 4.435861 19 C 6.849064 5.215028 5.202918 14.224250 3.864196 20 C 6.830160 4.713698 5.236715 13.573419 3.841978 21 C 6.059543 2.196954 1.323589 12.315364 3.594885 22 C 2.313969 6.459824 7.932388 7.769689 4.804959 23 C 7.391217 5.364012 5.450420 14.494109 4.329288 24 C 2.453236 6.715211 8.616297 5.392293 5.549719 25 C 6.403342 1.322766 1.352570 11.779472 4.116815 26 C 3.743584 7.843493 9.628990 4.830630 6.819529 27 C 2.828323 6.593627 8.676966 4.831220 5.637051 28 C 4.877516 8.717831 10.571922 3.509223 7.924439 29 C 4.213423 7.607599 9.708994 3.509459 6.928468 30 C 5.069993 8.616291 10.612956 2.590976 7.976504 31 C 6.464283 9.754710 11.758581 1.162664 9.295763 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973525 2.730990 4.162071 9.481213 2.159816 34 H 4.068073 3.300852 3.916560 11.132553 2.193591 35 H 2.788839 5.287424 7.161708 9.302578 2.828847 36 H 4.057090 5.499167 6.959212 11.051058 2.764492 37 H 3.250401 6.381111 7.969323 10.119490 3.498868 38 H 3.789001 1.921083 4.050875 9.739656 1.932029 39 H 5.268676 3.537899 4.939553 11.520562 2.709161 40 H 7.581050 6.051622 5.758118 15.063371 4.726865 41 H 7.571777 5.289399 5.822703 13.982359 4.712032 42 H 6.410641 3.226026 2.152659 12.919613 4.004137 43 H 3.358020 7.318683 8.674549 7.741226 5.824119 44 H 7.106060 2.102384 2.149528 11.945237 4.950610 45 H 4.108467 8.207081 9.827632 5.631446 7.095059 46 H 2.446467 5.910992 8.072787 5.650423 4.878961 47 H 5.844313 9.637590 11.410528 3.492106 8.893777 48 H 4.842074 7.792411 9.957056 3.492742 7.270018 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450082 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579411 7.045112 5.325971 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680362 8.326400 6.619377 4.728362 27 C 5.218734 5.879414 7.078523 5.346616 4.120672 28 C 7.360457 7.819891 9.434202 7.689470 5.975600 29 C 6.581109 7.145158 8.348389 6.620406 5.505803 30 C 7.542310 8.028166 9.449013 7.694510 6.305354 31 C 8.916468 9.353558 10.749550 8.998825 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124623 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745986 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615918 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821686 8.582009 6.943411 4.859583 46 H 4.565265 5.319922 6.249219 4.562503 3.713308 47 H 8.300213 8.702473 10.410433 8.674013 6.872180 48 H 7.043974 7.603636 8.609305 6.935447 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286216 6.826605 4.501886 4.967784 22 C 6.654424 7.289132 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917257 7.797270 1.469653 9.267140 9.165166 25 C 4.877488 4.314638 7.252747 5.542820 5.040403 26 C 9.117263 9.143809 2.509709 10.483640 10.510456 27 C 8.134068 7.595431 2.481104 9.431165 8.962640 28 C 10.316564 10.141578 3.778455 11.674561 11.520311 29 C 9.455124 8.764241 3.760558 10.735252 10.121034 30 C 10.473493 9.976803 4.270777 11.794316 11.348970 31 C 11.820103 11.195749 5.699069 13.126221 12.557838 32 H 2.736682 3.856284 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123743 4.787548 4.167547 5.117436 35 H 4.547954 3.839389 4.089614 5.566171 4.988425 36 H 3.346863 3.002573 5.342231 4.128434 3.842499 37 H 4.527261 4.630623 4.294415 5.488910 5.574104 38 H 4.015298 2.893612 4.928910 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781630 7.099877 4.361801 5.342944 43 H 7.572991 8.328510 2.219779 8.915404 9.581952 44 H 5.763338 4.862447 7.957140 6.323672 5.493018 45 H 9.229153 9.525487 2.744169 10.600332 10.868301 46 H 7.384932 6.650375 2.668780 8.634350 8.002551 47 H 11.240528 11.164841 4.653911 12.608443 12.543369 48 H 9.804631 8.857504 4.628133 11.028442 10.178956 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829649 2.537068 9.800786 0.000000 25 C 2.089270 7.654276 5.589882 7.957343 0.000000 26 C 8.832663 3.023196 11.093402 1.402932 9.030876 27 C 8.047979 3.775624 9.772354 1.402361 7.829763 28 C 9.883714 4.406605 12.200200 2.424394 9.869752 29 C 9.186437 4.956929 11.007032 2.425275 8.778942 30 C 10.048931 5.215254 12.166253 2.801318 9.758979 31 C 11.281048 6.619915 13.437593 4.229629 10.842814 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201052 3.814157 6.125388 4.663099 3.870510 34 H 2.644231 4.596517 5.107455 6.057403 4.134354 35 H 6.395109 4.866670 5.723220 4.890115 6.515689 36 H 6.130185 5.780590 4.312060 6.390242 6.560777 37 H 6.992297 4.638647 5.929243 5.349207 7.579695 38 H 3.676265 5.656386 5.115772 5.627226 3.138912 39 H 4.673748 7.271878 3.372220 7.420031 4.258735 40 H 5.013412 8.508991 2.162167 9.982608 6.291857 41 H 5.752756 9.428335 2.144646 9.837152 5.505425 42 H 1.081205 6.933271 5.137671 8.217578 3.149054 43 H 7.602556 1.080620 9.816409 2.947109 8.460663 44 H 3.135041 8.473524 6.176475 8.521525 1.081467 45 H 8.943867 2.725096 11.329527 2.165031 9.367206 46 H 7.484449 4.041590 8.876824 2.146438 7.167139 47 H 10.711803 5.065639 13.185143 3.407463 10.755985 48 H 9.546977 5.899341 11.167872 3.408633 8.921572 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702516 5.026037 6.817217 6.260379 7.062931 34 H 7.053629 6.556032 8.283120 7.862521 8.645906 35 H 6.244960 4.653517 7.180726 5.842703 7.012848 36 H 7.699544 6.337435 8.754577 7.578591 8.706214 37 H 6.537527 5.502356 7.626160 6.755803 7.725563 38 H 6.922921 5.327640 7.787141 6.403567 7.564800 39 H 8.795932 7.039957 9.685878 8.116396 9.387825 40 H 11.140769 10.254026 12.380400 11.585557 12.589356 41 H 11.208731 9.502861 12.145385 10.583465 11.865328 42 H 9.153949 8.592588 10.284724 9.786780 10.578067 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592715 8.247087 10.320207 9.076880 10.086907 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383278 3.255800 0.000000 34 H 10.010153 2.600612 1.779354 0.000000 35 H 8.253075 3.058782 4.262409 4.742005 0.000000 36 H 9.983791 2.497201 4.715112 4.522253 1.776199 37 H 9.031801 2.474098 4.856209 4.871228 1.774236 38 H 8.735666 4.031688 2.595636 3.460936 3.485599 39 H 10.538130 4.316433 4.524815 4.583168 3.536987 40 H 13.947928 4.492467 6.144169 4.647935 6.436408 41 H 13.011156 5.802989 6.595908 6.117647 5.550406 42 H 11.856036 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653834 5.377281 5.923115 44 H 11.074968 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856286 7.034253 6.728340 46 H 4.595253 5.568599 4.593259 6.087308 3.763458 47 H 2.674679 8.952490 7.678742 9.101119 8.210799 48 H 2.674657 8.044198 6.785272 8.413004 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931202 6.133247 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506787 5.344415 4.653165 43 H 6.815875 5.598959 6.650976 8.332528 9.348859 44 H 7.244244 8.325867 3.662454 4.640435 7.107586 45 H 8.027117 6.782324 7.417438 9.289700 11.168846 46 H 5.484304 4.851033 4.469566 6.040014 9.508675 47 H 9.750151 8.557812 8.798264 10.735753 13.276484 48 H 7.809728 7.143716 6.524886 8.104718 11.935980 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473569 7.597253 0.000000 44 H 5.767290 4.166342 9.282207 0.000000 45 H 11.639322 9.143367 2.246278 10.010438 0.000000 46 H 8.494858 8.088715 4.796007 7.561260 4.296996 47 H 13.190806 11.066188 4.697558 11.211926 2.451821 48 H 10.536355 10.233361 6.345079 9.105666 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868606730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000458 -0.000002898 -0.000001935 2 9 0.000000306 -0.000002226 -0.000000708 3 9 -0.000000133 0.000001164 -0.000000194 4 8 -0.000000197 0.000001344 0.000000565 5 7 -0.000000087 -0.000000973 0.000002746 6 7 0.000000095 -0.000000172 -0.000001273 7 7 -0.000000214 0.000000278 0.000003444 8 7 -0.000000148 -0.000001167 0.000004896 9 7 -0.000000287 0.000002468 -0.000000027 10 6 -0.000000013 0.000000019 0.000000081 11 6 0.000000129 -0.000000363 -0.000001567 12 6 0.000000090 -0.000001323 0.000001219 13 6 -0.000000039 0.000000322 0.000000011 14 6 0.000000036 0.000001012 -0.000002645 15 6 0.000000197 -0.000000978 -0.000001530 16 6 0.000000127 -0.000000802 -0.000000396 17 6 -0.000000212 0.000001764 0.000000333 18 6 0.000000210 -0.000001049 -0.000001355 19 6 0.000000091 -0.000000561 -0.000000458 20 6 -0.000000261 0.000002073 0.000000248 21 6 -0.000000003 -0.000001818 0.000003552 22 6 0.000000398 -0.000002558 -0.000001698 23 6 -0.000000103 0.000000892 -0.000000113 24 6 0.000000107 -0.000000313 -0.000001082 25 6 -0.000000274 0.000000154 0.000004720 26 6 0.000000189 -0.000001138 -0.000001172 27 6 -0.000000095 0.000001239 -0.000000689 28 6 0.000000108 -0.000000419 -0.000000917 29 6 -0.000000200 0.000001963 -0.000000416 30 6 -0.000000109 0.000001138 -0.000000545 31 6 -0.000000228 0.000001862 -0.000000240 32 1 0.000000267 -0.000001286 -0.000001979 33 1 0.000000092 -0.000001397 0.000001334 34 1 0.000000237 -0.000002368 0.000000798 35 1 -0.000000101 0.000001919 -0.000002248 36 1 -0.000000010 0.000001432 -0.000002689 37 1 0.000000142 0.000000672 -0.000003800 38 1 -0.000000262 0.000001401 0.000001678 39 1 -0.000000352 0.000002666 0.000000603 40 1 0.000000220 -0.000001475 -0.000000761 41 1 -0.000000409 0.000003199 0.000000499 42 1 0.000000176 -0.000002891 0.000003125 43 1 0.000000520 -0.000003466 -0.000001843 44 1 -0.000000450 0.000001032 0.000005617 45 1 0.000000363 -0.000002346 -0.000001470 46 1 -0.000000187 0.000001878 -0.000000613 47 1 0.000000190 -0.000001074 -0.000000987 48 1 -0.000000369 0.000003171 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 99 DE= 2.68D-11 DEPred=-4.42D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00189 0.00286 0.00330 0.00466 Eigenvalues --- 0.00564 0.00991 0.01241 0.01480 0.01568 Eigenvalues --- 0.01623 0.01794 0.01913 0.01938 0.02072 Eigenvalues --- 0.02108 0.02134 0.02151 0.02171 0.02192 Eigenvalues --- 0.02198 0.02207 0.02223 0.02239 0.02251 Eigenvalues --- 0.02268 0.02277 0.02290 0.02326 0.02478 Eigenvalues --- 0.02520 0.02884 0.03014 0.03809 0.04796 Eigenvalues --- 0.04909 0.04997 0.05457 0.05483 0.05622 Eigenvalues --- 0.05699 0.05914 0.06375 0.06675 0.07156 Eigenvalues --- 0.07403 0.08180 0.08935 0.09273 0.12174 Eigenvalues --- 0.12809 0.14300 0.14735 0.15248 0.15933 Eigenvalues --- 0.15993 0.16003 0.16005 0.16005 0.16016 Eigenvalues --- 0.16051 0.16113 0.16159 0.16626 0.16948 Eigenvalues --- 0.17734 0.18301 0.20141 0.21586 0.21762 Eigenvalues --- 0.22452 0.22792 0.23295 0.23610 0.23976 Eigenvalues --- 0.24117 0.24333 0.24687 0.24924 0.25000 Eigenvalues --- 0.25011 0.25204 0.25964 0.26618 0.26946 Eigenvalues --- 0.28041 0.28418 0.29427 0.30419 0.31158 Eigenvalues --- 0.32299 0.33040 0.34031 0.34430 0.34488 Eigenvalues --- 0.34528 0.34561 0.34837 0.35290 0.35350 Eigenvalues --- 0.35404 0.35447 0.35469 0.35530 0.35574 Eigenvalues --- 0.35658 0.35731 0.35936 0.36008 0.36571 Eigenvalues --- 0.36630 0.41116 0.42218 0.42562 0.42710 Eigenvalues --- 0.43193 0.43638 0.45266 0.45651 0.46217 Eigenvalues --- 0.46525 0.47038 0.47543 0.47624 0.47755 Eigenvalues --- 0.48504 0.48923 0.50111 0.50450 0.52529 Eigenvalues --- 0.53223 0.54579 0.56101 0.57463 0.61679 Eigenvalues --- 0.63728 0.65658 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.78182196D-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: 0.69635 0.30365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.141797D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701242 2.561145 2 9 0 -3.564275 -1.136548 1.728035 3 9 0 -6.998699 -1.092970 -1.444077 4 8 0 -0.864834 0.296931 -1.249650 5 7 0 -2.136028 2.031917 0.742841 6 7 0 1.551058 -1.019859 0.226886 7 7 0 -1.834006 2.740199 -0.365502 8 7 0 -3.515841 3.729765 0.760011 9 7 0 8.659849 0.910560 -1.678154 10 6 0 -1.554993 -0.206814 -0.135053 11 6 0 -0.884041 -1.560003 0.255004 12 6 0 -1.434365 0.798748 1.032762 13 6 0 -3.029967 -0.450544 -0.476198 14 6 0 -0.801520 -2.504274 -0.945454 15 6 0 0.479772 -1.381619 0.865123 16 6 0 -3.962329 -0.899194 0.459716 17 6 0 -3.507837 -0.231899 -1.769787 18 6 0 2.651014 -0.965477 1.052717 19 6 0 -5.296969 -1.122622 0.166488 20 6 0 -4.838915 -0.442221 -2.115263 21 6 0 -3.140278 2.632368 1.397631 22 6 0 2.402193 -1.304161 2.359770 23 6 0 -5.712395 -0.884575 -1.134744 24 6 0 3.947890 -0.566657 0.487974 25 6 0 -2.691335 3.746104 -0.312074 26 6 0 5.110709 -0.517424 1.271331 27 6 0 4.034013 -0.224333 -0.869234 28 6 0 6.322855 -0.138562 0.720272 29 6 0 5.241299 0.156044 -1.432119 30 6 0 6.395150 0.201125 -0.638442 31 6 0 7.643578 0.592231 -1.211624 32 1 0 -1.525266 -2.012115 1.017893 33 1 0 -0.377234 1.029858 1.187191 34 1 0 -1.850600 0.392117 1.954381 35 1 0 -0.146631 -2.086571 -1.711569 36 1 0 -1.792516 -2.664865 -1.377624 37 1 0 -0.401238 -3.472218 -0.633112 38 1 0 -1.066723 1.250775 -1.305423 39 1 0 -2.801721 0.106011 -2.519873 40 1 0 -5.983994 -1.469812 0.928918 41 1 0 -5.197446 -0.269367 -3.123676 42 1 0 -3.552943 2.246184 2.319354 43 1 0 3.084808 -1.343946 3.196546 44 1 0 -2.712749 4.514235 -1.073052 45 1 0 5.075786 -0.778080 2.323868 46 1 0 3.135951 -0.261059 -1.475329 47 1 0 7.215838 -0.104354 1.335082 48 1 0 5.296866 0.419027 -2.483133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596157 4.267136 6.292371 0.000000 5 N 5.057238 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332325 8.711820 3.122599 4.813954 7 N 5.913725 4.733487 6.521546 2.773188 1.349557 8 N 7.137431 4.961897 6.344058 4.780264 2.187891 9 N 9.346041 12.853870 15.787939 9.554042 11.120684 10 C 3.849522 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655164 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080568 6.375377 2.818385 5.020785 15 C 1.747005 4.142342 7.832193 3.016249 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968309 4.388137 5.656516 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939133 3.807055 6.069667 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124927 5.859977 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128236 5.189165 6.620545 25 C 7.055230 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709032 12.423464 6.536484 7.700236 27 C 4.972846 8.081580 11.081774 4.941167 6.764530 28 C 6.072906 9.988338 13.529934 7.465462 8.732938 29 C 6.289797 9.444337 12.303566 6.110483 7.916711 30 C 6.761410 10.323746 13.480316 7.286297 8.834068 31 C 8.185730 11.715214 14.740767 8.513620 10.076375 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258649 3.891408 7.434633 2.590971 2.072421 34 H 3.393649 2.307538 6.344913 3.353597 2.058699 35 H 4.382886 4.941024 6.928899 2.531851 5.190740 36 H 4.786460 3.888445 5.438714 3.106318 5.164701 37 H 3.829685 4.586412 7.060098 3.847275 5.932811 38 H 5.193036 4.597711 6.379710 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442256 42 H 5.844793 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169344 6.683880 44 H 7.989663 6.364160 7.067374 4.607779 3.129213 45 H 4.428914 8.667997 12.652658 7.015458 7.899747 46 H 4.904781 7.478038 10.168784 4.045808 6.162125 47 H 6.771400 10.836544 14.517374 8.493476 9.611026 48 H 7.113951 9.933457 12.431681 6.285136 8.261734 6 7 8 9 10 6 N 0.000000 7 N 5.093881 0.000000 8 N 6.965387 2.252685 0.000000 9 N 7.608587 10.732736 12.733420 0.000000 10 C 3.231036 2.969148 4.488064 10.390990 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587411 2.425713 3.605245 10.452498 1.545800 13 C 4.669501 3.409313 4.386259 11.830008 1.533406 14 C 3.018690 5.376512 7.009950 10.085407 2.550058 15 C 1.298410 4.884403 6.488622 8.867694 2.553583 16 C 5.519620 4.296036 4.660128 12.929233 2.574570 17 C 5.495453 3.688779 4.700503 12.221546 2.546877 18 C 1.376538 5.988221 7.756357 6.861724 4.435861 19 C 6.849064 5.215027 5.202917 14.224250 3.864196 20 C 6.830160 4.713697 5.236717 13.573419 3.841978 21 C 6.059540 2.196954 1.323589 12.315358 3.594885 22 C 2.313969 6.459826 7.932388 7.769689 4.804960 23 C 7.391217 5.364012 5.450420 14.494109 4.329288 24 C 2.453236 6.715210 8.616295 5.392293 5.549718 25 C 6.403341 1.322766 1.352570 11.779467 4.116815 26 C 3.743584 7.843494 9.628989 4.830630 6.819529 27 C 2.828323 6.593622 8.676960 4.831220 5.637049 28 C 4.877516 8.717830 10.571920 3.509223 7.924439 29 C 4.213423 7.607594 9.708987 3.509459 6.928466 30 C 5.069993 8.616288 10.612951 2.590976 7.976502 31 C 6.464283 9.754707 11.758576 1.162664 9.295762 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973522 2.730991 4.162071 9.481208 2.159816 34 H 4.068070 3.300852 3.916560 11.132548 2.193591 35 H 2.788840 5.287424 7.161708 9.302579 2.828847 36 H 4.057091 5.499167 6.959212 11.051059 2.764492 37 H 3.250402 6.381110 7.969323 10.119493 3.498868 38 H 3.789001 1.921083 4.050876 9.739655 1.932029 39 H 5.268676 3.537900 4.939555 11.520563 2.709161 40 H 7.581049 6.051621 5.758117 15.063370 4.726865 41 H 7.571777 5.289399 5.822704 13.982360 4.712032 42 H 6.410638 3.226026 2.152659 12.919607 4.004137 43 H 3.358020 7.318685 8.674549 7.741226 5.824120 44 H 7.106060 2.102384 2.149528 11.945233 4.950610 45 H 4.108467 8.207084 9.827633 5.631446 7.095060 46 H 2.446467 5.910985 8.072779 5.650423 4.878958 47 H 5.844313 9.637591 11.410527 3.492106 8.893778 48 H 4.842074 7.792403 9.957047 3.492742 7.270016 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450080 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571910 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579409 7.045112 5.325972 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680361 8.326400 6.619377 4.728362 27 C 5.218734 5.879409 7.078522 5.346618 4.120672 28 C 7.360457 7.819889 9.434202 7.689471 5.975600 29 C 6.581109 7.145153 8.348388 6.620408 5.505803 30 C 7.542310 8.028162 9.449012 7.694511 6.305354 31 C 8.916468 9.353554 10.749549 8.998826 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829964 4.230686 3.124621 35 H 2.165285 4.185055 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615917 43 H 4.944806 5.449406 7.188719 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821687 8.582010 6.943410 4.859583 46 H 4.565265 5.319915 6.249217 4.562506 3.713308 47 H 8.300213 8.702472 10.410433 8.674013 6.872180 48 H 7.043974 7.603629 8.609303 6.935449 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286217 6.826603 4.501886 4.967785 22 C 6.654423 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917257 7.797270 1.469653 9.267139 9.165167 25 C 4.877487 4.314639 7.252747 5.542819 5.040403 26 C 9.117263 9.143810 2.509709 10.483639 10.510456 27 C 8.134067 7.595430 2.481104 9.431165 8.962640 28 C 10.316563 10.141579 3.778455 11.674560 11.520312 29 C 9.455123 8.764240 3.760558 10.735252 10.121034 30 C 10.473492 9.976804 4.270777 11.794315 11.348970 31 C 11.820102 11.195749 5.699069 13.126221 12.557838 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629013 5.466150 5.742806 34 H 2.891524 4.123744 4.787546 4.167548 5.117436 35 H 4.547956 3.839389 4.089614 5.566173 4.988426 36 H 3.346864 3.002573 5.342232 4.128436 3.842499 37 H 4.527262 4.630622 4.294416 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676854 4.781632 7.099874 4.361801 5.342946 43 H 7.572990 8.328510 2.219779 8.915403 9.581952 44 H 5.763336 4.862447 7.957141 6.323671 5.493018 45 H 9.229153 9.525488 2.744169 10.600332 10.868302 46 H 7.384930 6.650374 2.668780 8.634349 8.002551 47 H 11.240528 11.164842 4.653911 12.608443 12.543370 48 H 9.804630 8.857503 4.628133 11.028441 10.178956 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845011 0.000000 24 C 7.829646 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589882 7.957342 0.000000 26 C 8.832662 3.023196 11.093402 1.402932 9.030876 27 C 8.047973 3.775624 9.772354 1.402361 7.829758 28 C 9.883711 4.406605 12.200200 2.424394 9.869752 29 C 9.186430 4.956929 11.007032 2.425275 8.778936 30 C 10.048926 5.215254 12.166253 2.801318 9.758975 31 C 11.281042 6.619915 13.437593 4.229629 10.842810 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814158 6.125388 4.663096 3.870511 34 H 2.644231 4.596515 5.107455 6.057400 4.134354 35 H 6.395110 4.866670 5.723221 4.890116 6.515689 36 H 6.130185 5.780590 4.312062 6.390243 6.560777 37 H 6.992297 4.638646 5.929243 5.349209 7.579695 38 H 3.676265 5.656388 5.115771 5.627227 3.138913 39 H 4.673749 7.271879 3.372220 7.420032 4.258737 40 H 5.013411 8.508990 2.162167 9.982607 6.291855 41 H 5.752758 9.428335 2.144646 9.837153 5.505425 42 H 1.081205 6.933270 5.137672 8.217574 3.149054 43 H 7.602555 1.080620 9.816408 2.947109 8.460664 44 H 3.135041 8.473526 6.176474 8.521524 1.081467 45 H 8.943868 2.725096 11.329528 2.165031 9.367209 46 H 7.484441 4.041590 8.876824 2.146438 7.167131 47 H 10.711802 5.065639 13.185144 3.407463 10.755986 48 H 9.546968 5.899341 11.167872 3.408633 8.921563 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806945 6.137019 8.074143 7.515975 8.388974 33 H 5.702515 5.026031 6.817215 6.260372 7.062926 34 H 7.053627 6.556027 8.283117 7.862516 8.645902 35 H 6.244960 4.653519 7.180727 5.842705 7.012849 36 H 7.699544 6.337437 8.754578 7.578592 8.706215 37 H 6.537527 5.502359 7.626161 6.755806 7.725566 38 H 6.922922 5.327637 7.787141 6.403565 7.564799 39 H 8.795933 7.039957 9.685879 8.116396 9.387825 40 H 11.140768 10.254025 12.380400 11.585556 12.589355 41 H 11.208732 9.502862 12.145386 10.583466 11.865329 42 H 9.153947 8.592581 10.284720 9.786773 10.578061 43 H 2.914424 4.322626 4.250863 5.322120 5.296484 44 H 9.592717 8.247082 10.320207 9.076874 10.086904 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383273 3.255800 0.000000 34 H 10.010148 2.600612 1.779354 0.000000 35 H 8.253077 3.058782 4.262408 4.742004 0.000000 36 H 9.983793 2.497201 4.715112 4.522254 1.776199 37 H 9.031804 2.474098 4.856209 4.871228 1.774236 38 H 8.735664 4.031688 2.595636 3.460937 3.485599 39 H 10.538131 4.316432 4.524815 4.583169 3.536986 40 H 13.947927 4.492467 6.144168 4.647935 6.436410 41 H 13.011157 5.802988 6.595908 6.117647 5.550407 42 H 11.856030 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653835 5.377280 5.923114 44 H 11.074964 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856288 7.034253 6.728339 46 H 4.595253 5.568600 4.593251 6.087302 3.763462 47 H 2.674679 8.952490 7.678741 9.101117 8.210799 48 H 2.674657 8.044198 6.785264 8.412998 6.041936 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931204 6.133248 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394150 7.165920 4.506788 5.344417 4.653165 43 H 6.815875 5.598958 6.650978 8.332529 9.348858 44 H 7.244244 8.325867 3.662454 4.640436 7.107584 45 H 8.027116 6.782323 7.417441 9.289702 11.168846 46 H 5.484307 4.851038 4.469561 6.040013 9.508674 47 H 9.750151 8.557812 8.798265 10.735755 13.276484 48 H 7.809730 7.143721 6.524881 8.104717 11.935979 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473569 7.597251 0.000000 44 H 5.767290 4.166342 9.282209 0.000000 45 H 11.639323 9.143367 2.246278 10.010442 0.000000 46 H 8.494858 8.088707 4.796007 7.561253 4.296996 47 H 13.190807 11.066186 4.697558 11.211928 2.451821 48 H 10.536355 10.233352 6.345079 9.105657 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869215223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2407 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1445 723. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000457 -0.000002888 -0.000001944 2 9 0.000000305 -0.000002231 -0.000000714 3 9 -0.000000130 0.000001162 -0.000000195 4 8 -0.000000183 0.000001348 0.000000564 5 7 -0.000000050 -0.000001032 0.000002748 6 7 0.000000082 -0.000000186 -0.000001274 7 7 -0.000000215 0.000000284 0.000003467 8 7 -0.000000140 -0.000001143 0.000004842 9 7 -0.000000255 0.000002475 -0.000000043 10 6 -0.000000012 0.000000030 0.000000076 11 6 0.000000137 -0.000000372 -0.000001551 12 6 0.000000094 -0.000001303 0.000001204 13 6 -0.000000047 0.000000321 0.000000010 14 6 0.000000034 0.000001004 -0.000002643 15 6 0.000000200 -0.000000974 -0.000001530 16 6 0.000000120 -0.000000809 -0.000000379 17 6 -0.000000225 0.000001769 0.000000320 18 6 0.000000204 -0.000001047 -0.000001347 19 6 0.000000101 -0.000000563 -0.000000452 20 6 -0.000000264 0.000002074 0.000000254 21 6 0.000000003 -0.000001796 0.000003511 22 6 0.000000401 -0.000002554 -0.000001696 23 6 -0.000000098 0.000000894 -0.000000129 24 6 0.000000101 -0.000000315 -0.000001078 25 6 -0.000000315 0.000000175 0.000004759 26 6 0.000000219 -0.000001125 -0.000001170 27 6 -0.000000087 0.000001245 -0.000000718 28 6 0.000000116 -0.000000400 -0.000000984 29 6 -0.000000137 0.000001957 -0.000000381 30 6 -0.000000050 0.000001147 -0.000000562 31 6 -0.000000373 0.000001819 -0.000000172 32 1 0.000000268 -0.000001284 -0.000001982 33 1 0.000000090 -0.000001400 0.000001334 34 1 0.000000231 -0.000002375 0.000000809 35 1 -0.000000097 0.000001923 -0.000002254 36 1 -0.000000013 0.000001432 -0.000002691 37 1 0.000000140 0.000000676 -0.000003801 38 1 -0.000000265 0.000001399 0.000001682 39 1 -0.000000352 0.000002672 0.000000608 40 1 0.000000219 -0.000001480 -0.000000761 41 1 -0.000000409 0.000003201 0.000000504 42 1 0.000000162 -0.000002906 0.000003147 43 1 0.000000525 -0.000003464 -0.000001838 44 1 -0.000000445 0.000001021 0.000005629 45 1 0.000000354 -0.000002331 -0.000001457 46 1 -0.000000192 0.000001865 -0.000000615 47 1 0.000000166 -0.000001063 -0.000000986 48 1 -0.000000376 0.000003151 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000016 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 74 100 Trust test= 0.00D+00 RLast= 7.52D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00206 0.00292 0.00337 0.00463 Eigenvalues --- 0.00566 0.00991 0.01245 0.01481 0.01567 Eigenvalues --- 0.01622 0.01796 0.01919 0.01943 0.02072 Eigenvalues --- 0.02110 0.02134 0.02152 0.02171 0.02192 Eigenvalues --- 0.02198 0.02207 0.02225 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02290 0.02326 0.02479 Eigenvalues --- 0.02521 0.02894 0.03035 0.03809 0.04792 Eigenvalues --- 0.04912 0.04996 0.05436 0.05485 0.05623 Eigenvalues --- 0.05704 0.05916 0.06400 0.06686 0.07169 Eigenvalues --- 0.07396 0.08175 0.08962 0.09278 0.12199 Eigenvalues --- 0.12833 0.14362 0.14943 0.15335 0.15929 Eigenvalues --- 0.15996 0.16004 0.16005 0.16007 0.16021 Eigenvalues --- 0.16062 0.16130 0.16159 0.16644 0.16936 Eigenvalues --- 0.17770 0.18295 0.20179 0.21592 0.21880 Eigenvalues --- 0.22451 0.22806 0.23300 0.23649 0.24038 Eigenvalues --- 0.24146 0.24368 0.24687 0.24952 0.25003 Eigenvalues --- 0.25018 0.25403 0.25992 0.26660 0.26997 Eigenvalues --- 0.28134 0.28406 0.29441 0.30553 0.31234 Eigenvalues --- 0.32384 0.33067 0.34024 0.34431 0.34510 Eigenvalues --- 0.34536 0.34573 0.34828 0.35305 0.35354 Eigenvalues --- 0.35405 0.35448 0.35469 0.35536 0.35575 Eigenvalues --- 0.35664 0.35767 0.35949 0.36066 0.36568 Eigenvalues --- 0.36765 0.41174 0.42227 0.42620 0.42717 Eigenvalues --- 0.43225 0.43804 0.45277 0.45666 0.46265 Eigenvalues --- 0.46631 0.47052 0.47573 0.47660 0.47792 Eigenvalues --- 0.48556 0.48931 0.50424 0.50709 0.52530 Eigenvalues --- 0.53240 0.54778 0.56113 0.57477 0.61688 Eigenvalues --- 0.63801 0.65722 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.24202436D-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: 0.46977 0.53023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 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0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 -0.00000 -0.00000 0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12512 0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 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0.00000 0.00515 D25 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 0.00000 0.00000 0.00780 D27 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 -0.00000 0.00000 -0.00000 -0.92405 D31 1.24447 -0.00000 -0.00000 0.00000 -0.00000 1.24446 D32 -2.99049 -0.00000 -0.00000 0.00000 -0.00000 -2.99049 D33 -2.99458 -0.00000 -0.00000 0.00000 -0.00000 -2.99458 D34 -0.82606 -0.00000 -0.00000 0.00000 -0.00000 -0.82606 D35 1.22217 -0.00000 -0.00000 0.00000 -0.00000 1.22217 D36 1.17256 -0.00000 -0.00000 0.00000 -0.00000 1.17256 D37 -2.94211 0.00000 -0.00000 0.00000 -0.00000 -2.94211 D38 -0.89388 -0.00000 -0.00000 0.00000 -0.00000 -0.89388 D39 1.16667 0.00000 -0.00000 0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 -0.00000 0.00000 -0.00000 -0.91784 D41 -3.01887 -0.00000 -0.00000 0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 -0.00000 0.00000 -0.00000 -3.06530 D43 1.13338 -0.00000 -0.00000 0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 -0.00000 0.00000 -0.00000 -0.96765 D45 -0.95887 0.00000 -0.00000 0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 -0.00000 0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 -0.00000 0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 -0.00000 0.00000 -0.00000 -3.09565 D49 0.04991 -0.00000 -0.00000 0.00000 -0.00000 0.04991 D50 1.12690 -0.00000 -0.00000 0.00000 -0.00000 1.12690 D51 -2.01072 -0.00000 -0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 0.00000 -0.00000 0.00000 -0.00000 -0.98610 D53 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 -0.00000 -0.00000 0.00000 -0.00000 1.12691 D55 -0.97567 -0.00000 -0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06440 -0.00000 -0.00000 -0.00000 -0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 -0.00000 0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 0.00000 -0.00000 -1.02533 D63 1.91779 -0.00000 -0.00000 -0.00000 -0.00000 1.91779 D64 -1.25110 -0.00000 -0.00000 -0.00000 -0.00000 -1.25110 D65 -2.18522 -0.00000 -0.00000 -0.00000 -0.00000 -2.18522 D66 0.92907 -0.00000 -0.00000 -0.00000 -0.00000 0.92907 D67 -0.12011 -0.00000 -0.00000 -0.00000 -0.00000 -0.12011 D68 2.99418 -0.00000 -0.00000 -0.00000 -0.00000 2.99418 D69 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 0.00000 -0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11932 -0.00000 -0.00000 0.00000 -0.00000 -3.11932 D90 0.02251 -0.00000 -0.00000 0.00000 -0.00000 0.02251 D91 0.02108 -0.00000 -0.00000 0.00000 -0.00000 0.02108 D92 -3.12027 -0.00000 -0.00000 0.00000 -0.00000 -3.12027 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 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=-5.076149D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701240 2.561145 2 9 0 -3.564275 -1.136550 1.728034 3 9 0 -6.998698 -1.092970 -1.444079 4 8 0 -0.864834 0.296933 -1.249649 5 7 0 -2.136030 2.031917 0.742842 6 7 0 1.551058 -1.019859 0.226886 7 7 0 -1.834007 2.740200 -0.365500 8 7 0 -3.515843 3.729765 0.760012 9 7 0 8.659849 0.910556 -1.678155 10 6 0 -1.554993 -0.206813 -0.135053 11 6 0 -0.884041 -1.560002 0.255004 12 6 0 -1.434366 0.798748 1.032763 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801520 -2.504273 -0.945454 15 6 0 0.479772 -1.381618 0.865123 16 6 0 -3.962329 -0.899195 0.459715 17 6 0 -3.507837 -0.231898 -1.769788 18 6 0 2.651014 -0.965476 1.052716 19 6 0 -5.296969 -1.122623 0.166487 20 6 0 -4.838915 -0.442221 -2.115263 21 6 0 -3.140280 2.632367 1.397631 22 6 0 2.402193 -1.304159 2.359771 23 6 0 -5.712395 -0.884575 -1.134745 24 6 0 3.947891 -0.566656 0.487973 25 6 0 -2.691336 3.746104 -0.312073 26 6 0 5.110709 -0.517422 1.271331 27 6 0 4.034014 -0.224335 -0.869235 28 6 0 6.322855 -0.138561 0.720272 29 6 0 5.241301 0.156041 -1.432120 30 6 0 6.395151 0.201124 -0.638443 31 6 0 7.643579 0.592229 -1.211625 32 1 0 -1.525266 -2.012115 1.017894 33 1 0 -0.377235 1.029858 1.187193 34 1 0 -1.850602 0.392117 1.954382 35 1 0 -0.146630 -2.086570 -1.711569 36 1 0 -1.792516 -2.664864 -1.377624 37 1 0 -0.401237 -3.472217 -0.633112 38 1 0 -1.066723 1.250776 -1.305422 39 1 0 -2.801720 0.106013 -2.519872 40 1 0 -5.983994 -1.469814 0.928916 41 1 0 -5.197445 -0.269366 -3.123677 42 1 0 -3.552946 2.246182 2.319354 43 1 0 3.084808 -1.343943 3.196546 44 1 0 -2.712750 4.514236 -1.073050 45 1 0 5.075786 -0.778076 2.323869 46 1 0 3.135952 -0.261063 -1.475331 47 1 0 7.215838 -0.104352 1.335082 48 1 0 5.296868 0.419021 -2.483134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057237 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813955 7 N 5.913724 4.733487 6.521546 2.773188 1.349557 8 N 7.137430 4.961897 6.344058 4.780264 2.187891 9 N 9.346041 12.853871 15.787939 9.554043 11.120687 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655163 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080567 6.375377 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016249 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254210 9.968310 4.388137 5.656516 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939133 3.807055 6.069666 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124926 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635127 11.128236 5.189165 6.620546 25 C 7.055229 5.363242 6.576583 4.013969 2.087977 26 C 4.698415 8.709032 12.423463 6.536483 7.700237 27 C 4.972846 8.081581 11.081774 4.941168 6.764533 28 C 6.072905 9.988339 13.529934 7.465462 8.732939 29 C 6.289797 9.444338 12.303566 6.110484 7.916715 30 C 6.761410 10.323747 13.480316 7.286297 8.834070 31 C 8.185730 11.715215 14.740767 8.513620 10.076378 32 H 2.767326 2.329908 6.071622 3.302971 4.099131 33 H 3.258647 3.891408 7.434633 2.590971 2.072421 34 H 3.393648 2.307538 6.344913 3.353597 2.058699 35 H 4.382886 4.941023 6.928898 2.531851 5.190740 36 H 4.786460 3.888444 5.438713 3.106318 5.164701 37 H 3.829686 4.586411 7.060098 3.847275 5.932811 38 H 5.193034 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442255 42 H 5.844792 3.434044 6.098080 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169343 6.683879 44 H 7.989662 6.364161 7.067374 4.607779 3.129213 45 H 4.428914 8.667997 12.652658 7.015456 7.899746 46 H 4.904782 7.478039 10.168785 4.045809 6.162129 47 H 6.771400 10.836544 14.517374 8.493475 9.611026 48 H 7.113951 9.933458 12.431681 6.285138 8.261738 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608587 10.732739 12.733424 0.000000 10 C 3.231036 2.969149 4.488064 10.390991 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587412 2.425713 3.605245 10.452500 1.545800 13 C 4.669501 3.409314 4.386259 11.830009 1.533406 14 C 3.018690 5.376512 7.009950 10.085406 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519620 4.296037 4.660128 12.929234 2.574570 17 C 5.495453 3.688780 4.700502 12.221546 2.546878 18 C 1.376538 5.988221 7.756358 6.861724 4.435861 19 C 6.849064 5.215028 5.202917 14.224250 3.864196 20 C 6.830160 4.713698 5.236716 13.573419 3.841978 21 C 6.059542 2.196954 1.323589 12.315362 3.594885 22 C 2.313969 6.459825 7.932388 7.769689 4.804960 23 C 7.391217 5.364012 5.450420 14.494109 4.329288 24 C 2.453236 6.715211 8.616296 5.392293 5.549719 25 C 6.403342 1.322766 1.352570 11.779470 4.116815 26 C 3.743584 7.843494 9.628989 4.830630 6.819529 27 C 2.828323 6.593625 8.676964 4.831220 5.637050 28 C 4.877516 8.717831 10.571921 3.509222 7.924439 29 C 4.213423 7.607597 9.708991 3.509459 6.928467 30 C 5.069993 8.616289 10.612954 2.590976 7.976503 31 C 6.464283 9.754709 11.758579 1.162664 9.295763 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973524 2.730990 4.162071 9.481211 2.159816 34 H 4.068072 3.300852 3.916560 11.132551 2.193591 35 H 2.788840 5.287424 7.161708 9.302578 2.828847 36 H 4.057090 5.499167 6.959212 11.051058 2.764492 37 H 3.250402 6.381111 7.969323 10.119491 3.498868 38 H 3.789001 1.921083 4.050875 9.739656 1.932029 39 H 5.268676 3.537900 4.939554 11.520563 2.709161 40 H 7.581049 6.051621 5.758117 15.063370 4.726865 41 H 7.571777 5.289399 5.822703 13.982359 4.712032 42 H 6.410639 3.226026 2.152659 12.919611 4.004137 43 H 3.358020 7.318684 8.674549 7.741225 5.824120 44 H 7.106060 2.102384 2.149528 11.945236 4.950610 45 H 4.108467 8.207082 9.827632 5.631446 7.095059 46 H 2.446467 5.910989 8.072784 5.650422 4.878960 47 H 5.844313 9.637591 11.410528 3.492106 8.893777 48 H 4.842074 7.792408 9.957052 3.492742 7.270017 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905615 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579410 7.045112 5.325971 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680361 8.326400 6.619377 4.728362 27 C 5.218734 5.879412 7.078522 5.346617 4.120672 28 C 7.360457 7.819890 9.434202 7.689471 5.975600 29 C 6.581109 7.145155 8.348389 6.620407 5.505803 30 C 7.542310 8.028164 9.449013 7.694511 6.305354 31 C 8.916468 9.353556 10.749549 8.998826 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829964 4.230686 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762053 3.869206 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615918 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821687 8.582009 6.943411 4.859583 46 H 4.565265 5.319919 6.249218 4.562504 3.713308 47 H 8.300213 8.702472 10.410433 8.674013 6.872180 48 H 7.043974 7.603633 8.609304 6.935448 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286216 6.826604 4.501885 4.967784 22 C 6.654424 7.289132 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917257 7.797270 1.469653 9.267139 9.165166 25 C 4.877488 4.314638 7.252747 5.542819 5.040402 26 C 9.117263 9.143809 2.509709 10.483639 10.510456 27 C 8.134067 7.595431 2.481104 9.431165 8.962641 28 C 10.316563 10.141579 3.778455 11.674561 11.520312 29 C 9.455124 8.764241 3.760558 10.735252 10.121035 30 C 10.473493 9.976804 4.270777 11.794315 11.348970 31 C 11.820103 11.195749 5.699069 13.126221 12.557838 32 H 2.736682 3.856284 4.305576 3.967597 4.823019 33 H 4.135622 4.487363 3.629013 5.466149 5.742806 34 H 2.891524 4.123744 4.787547 4.167547 5.117436 35 H 4.547955 3.839389 4.089614 5.566172 4.988425 36 H 3.346863 3.002573 5.342232 4.128435 3.842499 37 H 4.527261 4.630622 4.294415 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781631 7.099876 4.361800 5.342945 43 H 7.572991 8.328510 2.219779 8.915403 9.581952 44 H 5.763337 4.862447 7.957141 6.323671 5.493018 45 H 9.229153 9.525487 2.744169 10.600332 10.868302 46 H 7.384931 6.650375 2.668780 8.634350 8.002551 47 H 11.240528 11.164842 4.653911 12.608443 12.543369 48 H 9.804631 8.857504 4.628133 11.028442 10.178956 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829648 2.537068 9.800786 0.000000 25 C 2.089270 7.654276 5.589882 7.957343 0.000000 26 C 8.832663 3.023196 11.093402 1.402932 9.030876 27 C 8.047976 3.775624 9.772354 1.402361 7.829761 28 C 9.883713 4.406605 12.200200 2.424394 9.869752 29 C 9.186434 4.956929 11.007032 2.425275 8.778940 30 C 10.048929 5.215254 12.166253 2.801318 9.758978 31 C 11.281045 6.619915 13.437593 4.229629 10.842813 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201052 3.814158 6.125388 4.663098 3.870510 34 H 2.644231 4.596516 5.107455 6.057402 4.134354 35 H 6.395109 4.866670 5.723221 4.890115 6.515689 36 H 6.130185 5.780590 4.312061 6.390243 6.560777 37 H 6.992297 4.638647 5.929243 5.349208 7.579695 38 H 3.676265 5.656387 5.115772 5.627226 3.138913 39 H 4.673748 7.271879 3.372220 7.420032 4.258736 40 H 5.013411 8.508991 2.162167 9.982608 6.291856 41 H 5.752757 9.428335 2.144646 9.837153 5.505425 42 H 1.081205 6.933270 5.137671 8.217576 3.149054 43 H 7.602555 1.080620 9.816409 2.947109 8.460663 44 H 3.135041 8.473525 6.176474 8.521525 1.081467 45 H 8.943867 2.725096 11.329527 2.165031 9.367207 46 H 7.484446 4.041590 8.876824 2.146438 7.167136 47 H 10.711803 5.065639 13.185143 3.407463 10.755986 48 H 9.546973 5.899341 11.167873 3.408633 8.921568 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388974 33 H 5.702516 5.026034 6.817216 6.260376 7.062929 34 H 7.053627 6.556030 8.283118 7.862519 8.645904 35 H 6.244960 4.653518 7.180727 5.842704 7.012848 36 H 7.699544 6.337436 8.754578 7.578592 8.706214 37 H 6.537527 5.502358 7.626161 6.755805 7.725564 38 H 6.922921 5.327639 7.787141 6.403566 7.564800 39 H 8.795932 7.039957 9.685878 8.116397 9.387825 40 H 11.140768 10.254026 12.380400 11.585557 12.589355 41 H 11.208732 9.502862 12.145385 10.583466 11.865329 42 H 9.153948 8.592585 10.284722 9.786777 10.578064 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592716 8.247085 10.320207 9.076878 10.086906 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383276 3.255800 0.000000 34 H 10.010150 2.600612 1.779354 0.000000 35 H 8.253076 3.058782 4.262408 4.742004 0.000000 36 H 9.983792 2.497201 4.715112 4.522253 1.776199 37 H 9.031802 2.474098 4.856209 4.871228 1.774236 38 H 8.735665 4.031688 2.595636 3.460936 3.485599 39 H 10.538131 4.316432 4.524815 4.583169 3.536987 40 H 13.947927 4.492467 6.144168 4.647935 6.436409 41 H 13.011157 5.802989 6.595908 6.117647 5.550406 42 H 11.856034 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653835 5.377280 5.923114 44 H 11.074966 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856287 7.034253 6.728339 46 H 4.595253 5.568600 4.593255 6.087305 3.763460 47 H 2.674679 8.952490 7.678741 9.101118 8.210799 48 H 2.674657 8.044198 6.785269 8.413001 6.041934 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703819 2.407403 0.000000 40 H 4.931203 6.133248 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394149 7.165920 4.506787 5.344415 4.653164 43 H 6.815875 5.598959 6.650977 8.332528 9.348858 44 H 7.244244 8.325867 3.662454 4.640436 7.107584 45 H 8.027116 6.782324 7.417439 9.289701 11.168846 46 H 5.484305 4.851036 4.469564 6.040013 9.508674 47 H 9.750151 8.557812 8.798264 10.735754 13.276484 48 H 7.809729 7.143718 6.524884 8.104718 11.935980 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473569 7.597252 0.000000 44 H 5.767290 4.166342 9.282208 0.000000 45 H 11.639322 9.143367 2.246278 10.010440 0.000000 46 H 8.494859 8.088712 4.796007 7.561257 4.296996 47 H 13.190806 11.066187 4.697558 11.211927 2.451821 48 H 10.536355 10.233357 6.345079 9.105662 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869050903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2520 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 585. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 1 cycles NFock= 1 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 0.000000460 -0.000002924 -0.000001923 2 9 0.000000312 -0.000002211 -0.000000690 3 9 -0.000000120 0.000001172 -0.000000178 4 8 -0.000000205 0.000001341 0.000000564 5 7 -0.000000014 -0.000000965 0.000002652 6 7 0.000000122 -0.000000125 -0.000001241 7 7 -0.000000328 0.000000212 0.000003495 8 7 -0.000000174 -0.000001048 0.000004888 9 7 -0.000000397 0.000002484 0.000000033 10 6 0.000000001 0.000000046 0.000000092 11 6 0.000000121 -0.000000362 -0.000001563 12 6 0.000000077 -0.000001277 0.000001220 13 6 -0.000000019 0.000000320 -0.000000008 14 6 0.000000034 0.000000997 -0.000002639 15 6 0.000000219 -0.000000984 -0.000001545 16 6 0.000000108 -0.000000816 -0.000000382 17 6 -0.000000238 0.000001748 0.000000298 18 6 0.000000201 -0.000001046 -0.000001366 19 6 0.000000072 -0.000000539 -0.000000460 20 6 -0.000000261 0.000002054 0.000000266 21 6 0.000000074 -0.000001854 0.000003581 22 6 0.000000414 -0.000002569 -0.000001734 23 6 -0.000000095 0.000000899 -0.000000141 24 6 0.000000111 -0.000000328 -0.000001052 25 6 -0.000000230 0.000000097 0.000004683 26 6 0.000000135 -0.000001193 -0.000001202 27 6 -0.000000159 0.000001243 -0.000000622 28 6 0.000000069 -0.000000517 -0.000000691 29 6 -0.000000406 0.000001997 -0.000000531 30 6 -0.000000249 0.000001090 -0.000000454 31 6 0.000000248 0.000001980 -0.000000467 32 1 0.000000264 -0.000001282 -0.000001978 33 1 0.000000084 -0.000001408 0.000001329 34 1 0.000000238 -0.000002374 0.000000812 35 1 -0.000000094 0.000001921 -0.000002255 36 1 -0.000000015 0.000001434 -0.000002691 37 1 0.000000138 0.000000675 -0.000003798 38 1 -0.000000262 0.000001394 0.000001671 39 1 -0.000000353 0.000002657 0.000000606 40 1 0.000000220 -0.000001467 -0.000000755 41 1 -0.000000406 0.000003191 0.000000507 42 1 0.000000161 -0.000002893 0.000003171 43 1 0.000000507 -0.000003470 -0.000001853 44 1 -0.000000462 0.000001034 0.000005617 45 1 0.000000382 -0.000002355 -0.000001495 46 1 -0.000000174 0.000001890 -0.000000613 47 1 0.000000233 -0.000001074 -0.000000995 48 1 -0.000000343 0.000003204 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 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 0.000000403 RMS 0.000000068 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 74 101 Trust test= 0.00D+00 RLast= 4.29D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 Eigenvalues --- 0.00049 0.00162 0.00273 0.00330 0.00457 Eigenvalues --- 0.00556 0.00991 0.01242 0.01479 0.01561 Eigenvalues --- 0.01635 0.01785 0.01901 0.01938 0.02070 Eigenvalues --- 0.02105 0.02134 0.02150 0.02171 0.02194 Eigenvalues --- 0.02198 0.02207 0.02221 0.02239 0.02251 Eigenvalues --- 0.02268 0.02277 0.02290 0.02334 0.02477 Eigenvalues --- 0.02520 0.02880 0.02990 0.03799 0.04790 Eigenvalues --- 0.04886 0.04978 0.05453 0.05477 0.05621 Eigenvalues --- 0.05700 0.05892 0.06345 0.06669 0.07148 Eigenvalues --- 0.07392 0.08181 0.08898 0.09252 0.12152 Eigenvalues --- 0.12832 0.14290 0.14721 0.15170 0.15944 Eigenvalues --- 0.15995 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16051 0.16113 0.16164 0.16598 0.16929 Eigenvalues --- 0.17747 0.18279 0.20091 0.21538 0.21674 Eigenvalues --- 0.22452 0.22779 0.23295 0.23567 0.23972 Eigenvalues --- 0.24127 0.24318 0.24701 0.24928 0.24997 Eigenvalues --- 0.25014 0.25193 0.25967 0.26664 0.26956 Eigenvalues --- 0.28016 0.28405 0.29443 0.30455 0.31107 Eigenvalues --- 0.32269 0.33070 0.34033 0.34430 0.34483 Eigenvalues --- 0.34523 0.34562 0.34833 0.35247 0.35350 Eigenvalues --- 0.35404 0.35449 0.35470 0.35516 0.35575 Eigenvalues --- 0.35668 0.35749 0.35926 0.35985 0.36541 Eigenvalues --- 0.36627 0.41023 0.42166 0.42546 0.42758 Eigenvalues --- 0.43117 0.43674 0.45282 0.45664 0.46154 Eigenvalues --- 0.46561 0.47027 0.47574 0.47653 0.47742 Eigenvalues --- 0.48570 0.48915 0.50081 0.50395 0.52590 Eigenvalues --- 0.53232 0.54576 0.56113 0.57424 0.61614 Eigenvalues --- 0.63815 0.65756 1.26595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.24330058D-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: 0.15301 0.84699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92040 0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 -0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.995352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701248 2.561143 2 9 0 -3.564274 -1.136547 1.728036 3 9 0 -6.998701 -1.092967 -1.444073 4 8 0 -0.864834 0.296929 -1.249652 5 7 0 -2.136026 2.031917 0.742839 6 7 0 1.551057 -1.019860 0.226885 7 7 0 -1.834005 2.740198 -0.365504 8 7 0 -3.515836 3.729767 0.760011 9 7 0 8.659847 0.910567 -1.678150 10 6 0 -1.554993 -0.206815 -0.135055 11 6 0 -0.884042 -1.560004 0.255003 12 6 0 -1.434363 0.798747 1.032760 13 6 0 -3.029968 -0.450544 -0.476198 14 6 0 -0.801521 -2.504276 -0.945456 15 6 0 0.479772 -1.381621 0.865122 16 6 0 -3.962329 -0.899193 0.459717 17 6 0 -3.507839 -0.231899 -1.769787 18 6 0 2.651013 -0.965479 1.052716 19 6 0 -5.296969 -1.122620 0.166491 20 6 0 -4.838917 -0.442221 -2.115261 21 6 0 -3.140273 2.632369 1.397630 22 6 0 2.402193 -1.304166 2.359769 23 6 0 -5.712397 -0.884573 -1.134741 24 6 0 3.947890 -0.566657 0.487974 25 6 0 -2.691332 3.746104 -0.312076 26 6 0 5.110707 -0.517422 1.271332 27 6 0 4.034013 -0.224334 -0.869234 28 6 0 6.322853 -0.138558 0.720275 29 6 0 5.241299 0.156045 -1.432118 30 6 0 6.395149 0.201129 -0.638440 31 6 0 7.643577 0.592237 -1.211621 32 1 0 -1.525267 -2.012116 1.017892 33 1 0 -0.377232 1.029856 1.187188 34 1 0 -1.850598 0.392117 1.954380 35 1 0 -0.146631 -2.086573 -1.711571 36 1 0 -1.792518 -2.664866 -1.377626 37 1 0 -0.401240 -3.472220 -0.633113 38 1 0 -1.066723 1.250772 -1.305426 39 1 0 -2.801723 0.106009 -2.519873 40 1 0 -5.983994 -1.469809 0.928921 41 1 0 -5.197449 -0.269367 -3.123674 42 1 0 -3.552937 2.246186 2.319355 43 1 0 3.084807 -1.343951 3.196545 44 1 0 -2.712746 4.514234 -1.073054 45 1 0 5.075784 -0.778076 2.323870 46 1 0 3.135951 -0.261062 -1.475330 47 1 0 7.215836 -0.104348 1.335085 48 1 0 5.296867 0.419027 -2.483132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596159 4.267136 6.292371 0.000000 5 N 5.057240 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711820 3.122599 4.813952 7 N 5.913727 4.733486 6.521545 2.773188 1.349557 8 N 7.137433 4.961897 6.344060 4.780265 2.187891 9 N 9.346041 12.853867 15.787940 9.554042 11.120678 10 C 3.849523 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655166 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917951 4.080569 6.375378 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016250 4.302277 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254208 9.968309 4.388138 5.656514 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647119 21 C 5.939134 3.807055 6.069668 4.200000 1.340823 22 C 1.710497 6.002158 10.143501 5.124928 5.859977 23 C 7.489830 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635124 11.128237 5.189165 6.620541 25 C 7.055232 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709029 12.423463 6.536484 7.700231 27 C 4.972846 8.081578 11.081775 4.941168 6.764527 28 C 6.072905 9.988336 13.529934 7.465461 8.732932 29 C 6.289797 9.444336 12.303568 6.110483 7.916708 30 C 6.761410 10.323744 13.480317 7.286296 8.834062 31 C 8.185730 11.715212 14.740768 8.513619 10.076369 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258651 3.891408 7.434633 2.590971 2.072421 34 H 3.393650 2.307538 6.344913 3.353597 2.058699 35 H 4.382885 4.941025 6.928901 2.531851 5.190740 36 H 4.786459 3.888446 5.438715 3.106316 5.164701 37 H 3.829684 4.586413 7.060099 3.847275 5.932811 38 H 5.193038 4.597710 6.379710 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933485 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442256 42 H 5.844793 3.434045 6.098083 4.874762 2.130481 43 H 2.445334 6.812475 11.102948 6.169345 6.683880 44 H 7.989665 6.364160 7.067373 4.607779 3.129213 45 H 4.428914 8.667994 12.652657 7.015457 7.899741 46 H 4.904782 7.478037 10.168786 4.045809 6.162124 47 H 6.771400 10.836540 14.517374 8.493475 9.611019 48 H 7.113951 9.933456 12.431683 6.285136 8.261731 6 7 8 9 10 6 N 0.000000 7 N 5.093879 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608587 10.732731 12.733412 0.000000 10 C 3.231035 2.969148 4.488065 10.390988 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587409 2.425713 3.605246 10.452493 1.545800 13 C 4.669500 3.409313 4.386260 11.830007 1.533406 14 C 3.018691 5.376511 7.009951 10.085409 2.550058 15 C 1.298410 4.884403 6.488622 8.867694 2.553583 16 C 5.519619 4.296036 4.660129 12.929232 2.574570 17 C 5.495453 3.688779 4.700504 12.221547 2.546878 18 C 1.376538 5.988220 7.756355 6.861724 4.435860 19 C 6.849063 5.215027 5.202918 14.224249 3.864196 20 C 6.830160 4.713697 5.236718 13.573420 3.841978 21 C 6.059538 2.196954 1.323589 12.315350 3.594886 22 C 2.313969 6.459826 7.932387 7.769689 4.804960 23 C 7.391217 5.364011 5.450421 14.494109 4.329288 24 C 2.453236 6.715208 8.616290 5.392293 5.549718 25 C 6.403339 1.322766 1.352570 11.779460 4.116815 26 C 3.743584 7.843490 9.628983 4.830630 6.819527 27 C 2.828323 6.593620 8.676957 4.831220 5.637048 28 C 4.877516 8.717826 10.571912 3.509222 7.924437 29 C 4.213423 7.607591 9.708982 3.509459 6.928465 30 C 5.069993 8.616283 10.612944 2.590976 7.976501 31 C 6.464283 9.754701 11.758568 1.162664 9.295760 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973519 2.730991 4.162071 9.481202 2.159816 34 H 4.068068 3.300852 3.916560 11.132543 2.193591 35 H 2.788841 5.287423 7.161708 9.302581 2.828847 36 H 4.057091 5.499166 6.959213 11.051061 2.764492 37 H 3.250404 6.381110 7.969324 10.119497 3.498868 38 H 3.789000 1.921083 4.050876 9.739653 1.932029 39 H 5.268677 3.537900 4.939556 11.520564 2.709161 40 H 7.581049 6.051620 5.758118 15.063369 4.726865 41 H 7.571778 5.289399 5.822706 13.982362 4.712032 42 H 6.410635 3.226026 2.152659 12.919598 4.004138 43 H 3.358020 7.318687 8.674549 7.741225 5.824120 44 H 7.106058 2.102384 2.149528 11.945226 4.950610 45 H 4.108467 8.207080 9.827626 5.631446 7.095058 46 H 2.446467 5.910984 8.072778 5.650422 4.878959 47 H 5.844313 9.637586 11.410518 3.492106 8.893776 48 H 4.842074 7.792400 9.957043 3.492742 7.270015 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486574 17 C 3.570427 3.635354 1.396259 3.628688 4.915856 18 C 3.672386 4.450078 5.905614 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832644 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431427 22 C 3.910861 4.571910 6.187062 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174550 6.526060 24 C 4.938479 5.579405 7.045112 5.325973 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680356 8.326399 6.619379 4.728362 27 C 5.218734 5.879406 7.078522 5.346619 4.120672 28 C 7.360457 7.819885 9.434201 7.689473 5.975600 29 C 6.581110 7.145149 8.348388 6.620410 5.505803 30 C 7.542311 8.028158 9.449012 7.694513 6.305354 31 C 8.916468 9.353549 10.749548 8.998828 7.715509 32 H 1.094338 2.812372 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089947 2.829964 4.230686 3.124620 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607266 6.464682 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919306 6.387187 5.615916 43 H 4.944806 5.449406 7.188719 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821683 8.582008 6.943412 4.859583 46 H 4.565265 5.319914 6.249218 4.562506 3.713308 47 H 8.300213 8.702467 10.410432 8.674015 6.872180 48 H 7.043974 7.603626 8.609303 6.935451 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286218 6.826600 4.501887 4.967786 22 C 6.654422 7.289133 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797271 1.469653 9.267138 9.165167 25 C 4.877487 4.314639 7.252745 5.542819 5.040403 26 C 9.117261 9.143810 2.509709 10.483638 10.510456 27 C 8.134066 7.595432 2.481104 9.431165 8.962642 28 C 10.316561 10.141579 3.778455 11.674559 11.520312 29 C 9.455122 8.764242 3.760558 10.735252 10.121036 30 C 10.473491 9.976804 4.270777 11.794314 11.348971 31 C 11.820101 11.195750 5.699069 13.126220 12.557839 32 H 2.736682 3.856283 4.305576 3.967596 4.823017 33 H 4.135622 4.487363 3.629010 5.466149 5.742806 34 H 2.891524 4.123744 4.787543 4.167547 5.117436 35 H 4.547957 3.839391 4.089614 5.566175 4.988428 36 H 3.346866 3.002573 5.342232 4.128438 3.842500 37 H 4.527262 4.630622 4.294417 5.488912 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650608 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781633 7.099871 4.361803 5.342948 43 H 7.572989 8.328511 2.219779 8.915402 9.581952 44 H 5.763336 4.862447 7.957140 6.323670 5.493018 45 H 9.229151 9.525488 2.744169 10.600330 10.868302 46 H 7.384931 6.650376 2.668780 8.634350 8.002553 47 H 11.240526 11.164842 4.653911 12.608441 12.543370 48 H 9.804630 8.857505 4.628133 11.028442 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039604 8.845011 0.000000 24 C 7.829641 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589882 7.957339 0.000000 26 C 8.832655 3.023195 11.093402 1.402932 9.030871 27 C 8.047969 3.775624 9.772355 1.402361 7.829755 28 C 9.883704 4.406604 12.200199 2.424394 9.869746 29 C 9.186425 4.956929 11.007033 2.425275 8.778932 30 C 10.048919 5.215254 12.166254 2.801318 9.758970 31 C 11.281035 6.619915 13.437593 4.229629 10.842804 32 H 4.931905 4.210317 4.841202 5.685562 6.023754 33 H 3.201051 3.814158 6.125388 4.663092 3.870511 34 H 2.644231 4.596514 5.107455 6.057396 4.134354 35 H 6.395110 4.866669 5.723223 4.890117 6.515689 36 H 6.130186 5.780590 4.312063 6.390244 6.560777 37 H 6.992298 4.638646 5.929244 5.349211 7.579695 38 H 3.676265 5.656389 5.115771 5.627226 3.138913 39 H 4.673750 7.271880 3.372220 7.420033 4.258737 40 H 5.013412 8.508988 2.162167 9.982606 6.291855 41 H 5.752759 9.428336 2.144646 9.837154 5.505426 42 H 1.081205 6.933268 5.137674 8.217569 3.149054 43 H 7.602555 1.080620 9.816408 2.947109 8.460665 44 H 3.135041 8.473526 6.176474 8.521521 1.081467 45 H 8.943861 2.725096 11.329526 2.165031 9.367203 46 H 7.484439 4.041590 8.876825 2.146438 7.167131 47 H 10.711793 5.065639 13.185143 3.407463 10.755979 48 H 9.546964 5.899341 11.167874 3.408633 8.921560 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388974 33 H 5.702510 5.026027 6.817209 6.260368 7.062921 34 H 7.053622 6.556024 8.283112 7.862512 8.645897 35 H 6.244962 4.653520 7.180729 5.842707 7.012851 36 H 7.699546 6.337438 8.754580 7.578594 8.706216 37 H 6.537530 5.502362 7.626165 6.755809 7.725569 38 H 6.922921 5.327637 7.787140 6.403564 7.564797 39 H 8.795934 7.039959 9.685879 8.116398 9.387827 40 H 11.140766 10.254025 12.380398 11.585556 12.589354 41 H 11.208733 9.502864 12.145387 10.583468 11.865331 42 H 9.153939 8.592577 10.284712 9.786768 10.578054 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592712 8.247080 10.320202 9.076871 10.086898 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383267 3.255801 0.000000 34 H 10.010143 2.600613 1.779354 0.000000 35 H 8.253079 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715111 4.522254 1.776199 37 H 9.031808 2.474098 4.856209 4.871228 1.774236 38 H 8.735662 4.031688 2.595636 3.460937 3.485599 39 H 10.538132 4.316431 4.524815 4.583169 3.536988 40 H 13.947926 4.492467 6.144168 4.647935 6.436412 41 H 13.011159 5.802987 6.595909 6.117647 5.550409 42 H 11.856022 4.892687 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653836 5.377279 5.923114 44 H 11.074958 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856282 7.034248 6.728340 46 H 4.595253 5.568600 4.593248 6.087300 3.763462 47 H 2.674679 8.952490 7.678735 9.101111 8.210801 48 H 2.674657 8.044199 6.785260 8.412995 6.041937 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816797 0.000000 39 H 3.162431 4.703818 2.407403 0.000000 40 H 4.931206 6.133249 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394151 7.165921 4.506788 5.344418 4.653166 43 H 6.815875 5.598958 6.650980 8.332530 9.348856 44 H 7.244243 8.325867 3.662454 4.640436 7.107583 45 H 8.027117 6.782326 7.417439 9.289702 11.168843 46 H 5.484307 4.851039 4.469562 6.040015 9.508675 47 H 9.750153 8.557816 8.798263 10.735755 13.276481 48 H 7.809731 7.143723 6.524881 8.104720 11.935980 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473570 7.597249 0.000000 44 H 5.767290 4.166342 9.282211 0.000000 45 H 11.639323 9.143359 2.246278 10.010437 0.000000 46 H 8.494861 8.088705 4.796007 7.561253 4.296996 47 H 13.190808 11.066177 4.697557 11.211921 2.451821 48 H 10.536358 10.233348 6.345079 9.105654 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869875616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1695. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2239 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1695. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3066 372. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000002894 -0.000001923 2 9 0.000000308 -0.000002234 -0.000000695 3 9 -0.000000117 0.000001162 -0.000000193 4 8 -0.000000201 0.000001354 0.000000575 5 7 -0.000000025 -0.000000980 0.000002667 6 7 0.000000098 -0.000000183 -0.000001264 7 7 -0.000000252 0.000000279 0.000003522 8 7 -0.000000185 -0.000001109 0.000004855 9 7 -0.000000311 0.000002453 -0.000000015 10 6 -0.000000009 0.000000043 0.000000079 11 6 0.000000138 -0.000000380 -0.000001561 12 6 0.000000076 -0.000001288 0.000001221 13 6 -0.000000019 0.000000322 0.000000004 14 6 0.000000034 0.000001008 -0.000002637 15 6 0.000000208 -0.000000972 -0.000001542 16 6 0.000000120 -0.000000806 -0.000000385 17 6 -0.000000241 0.000001769 0.000000305 18 6 0.000000203 -0.000001046 -0.000001353 19 6 0.000000074 -0.000000568 -0.000000472 20 6 -0.000000253 0.000002074 0.000000266 21 6 0.000000014 -0.000001858 0.000003551 22 6 0.000000396 -0.000002549 -0.000001709 23 6 -0.000000101 0.000000895 -0.000000128 24 6 0.000000099 -0.000000316 -0.000001067 25 6 -0.000000238 0.000000129 0.000004713 26 6 0.000000204 -0.000001128 -0.000001172 27 6 -0.000000121 0.000001229 -0.000000683 28 6 0.000000091 -0.000000431 -0.000000877 29 6 -0.000000226 0.000001959 -0.000000445 30 6 -0.000000128 0.000001120 -0.000000509 31 6 -0.000000127 0.000001899 -0.000000293 32 1 0.000000264 -0.000001284 -0.000001979 33 1 0.000000086 -0.000001403 0.000001333 34 1 0.000000234 -0.000002376 0.000000807 35 1 -0.000000097 0.000001923 -0.000002254 36 1 -0.000000015 0.000001431 -0.000002692 37 1 0.000000142 0.000000674 -0.000003801 38 1 -0.000000262 0.000001394 0.000001676 39 1 -0.000000355 0.000002670 0.000000610 40 1 0.000000222 -0.000001479 -0.000000759 41 1 -0.000000406 0.000003200 0.000000507 42 1 0.000000155 -0.000002906 0.000003156 43 1 0.000000511 -0.000003463 -0.000001848 44 1 -0.000000453 0.000001035 0.000005624 45 1 0.000000363 -0.000002335 -0.000001473 46 1 -0.000000187 0.000001870 -0.000000618 47 1 0.000000191 -0.000001067 -0.000000989 48 1 -0.000000364 0.000003164 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000011 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 74 102 DE= -2.73D-12 DEPred=-4.00D-12 R= 6.83D-01 Trust test= 6.83D-01 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00049 0.00205 0.00294 0.00331 0.00459 Eigenvalues --- 0.00532 0.00990 0.01235 0.01481 0.01556 Eigenvalues --- 0.01630 0.01785 0.01908 0.01942 0.02071 Eigenvalues --- 0.02105 0.02134 0.02152 0.02171 0.02193 Eigenvalues --- 0.02198 0.02208 0.02221 0.02239 0.02253 Eigenvalues --- 0.02268 0.02277 0.02291 0.02329 0.02482 Eigenvalues --- 0.02521 0.02902 0.03019 0.03800 0.04754 Eigenvalues --- 0.04877 0.04974 0.05426 0.05477 0.05625 Eigenvalues --- 0.05705 0.05876 0.06369 0.06675 0.07113 Eigenvalues --- 0.07363 0.08192 0.08942 0.09260 0.12178 Eigenvalues --- 0.12823 0.14478 0.14922 0.15217 0.15952 Eigenvalues --- 0.15997 0.16004 0.16008 0.16011 0.16024 Eigenvalues --- 0.16086 0.16126 0.16178 0.16599 0.16910 Eigenvalues --- 0.17797 0.18406 0.20216 0.21651 0.21898 Eigenvalues --- 0.22455 0.22829 0.23286 0.23638 0.24075 Eigenvalues --- 0.24151 0.24352 0.24655 0.24948 0.24996 Eigenvalues --- 0.25008 0.25460 0.25995 0.26619 0.26977 Eigenvalues --- 0.28088 0.28401 0.29428 0.30542 0.31252 Eigenvalues --- 0.32391 0.33183 0.33909 0.34435 0.34515 Eigenvalues --- 0.34530 0.34589 0.34839 0.35259 0.35349 Eigenvalues --- 0.35405 0.35449 0.35472 0.35531 0.35576 Eigenvalues --- 0.35672 0.35788 0.35944 0.36088 0.36538 Eigenvalues --- 0.36759 0.41242 0.42238 0.42609 0.42818 Eigenvalues --- 0.43112 0.43748 0.45304 0.45671 0.46319 Eigenvalues --- 0.46603 0.47039 0.47599 0.47690 0.47799 Eigenvalues --- 0.48560 0.48932 0.50421 0.50623 0.52591 Eigenvalues --- 0.53338 0.54682 0.56134 0.57412 0.61657 Eigenvalues --- 0.63993 0.65614 1.26853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.43821143D-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: 0.93863 0.06137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.511068D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701236 2.561146 2 9 0 -3.564276 -1.136551 1.728034 3 9 0 -6.998697 -1.092973 -1.444082 4 8 0 -0.864833 0.296935 -1.249647 5 7 0 -2.136032 2.031918 0.742844 6 7 0 1.551058 -1.019858 0.226886 7 7 0 -1.834009 2.740201 -0.365498 8 7 0 -3.515847 3.729764 0.760014 9 7 0 8.659851 0.910551 -1.678158 10 6 0 -1.554993 -0.206812 -0.135052 11 6 0 -0.884040 -1.560001 0.255005 12 6 0 -1.434368 0.798749 1.032764 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801519 -2.504272 -0.945454 15 6 0 0.479773 -1.381616 0.865124 16 6 0 -3.962329 -0.899196 0.459714 17 6 0 -3.507836 -0.231897 -1.769788 18 6 0 2.651015 -0.965475 1.052717 19 6 0 -5.296968 -1.122625 0.166485 20 6 0 -4.838914 -0.442221 -2.115265 21 6 0 -3.140283 2.632366 1.397632 22 6 0 2.402194 -1.304156 2.359771 23 6 0 -5.712394 -0.884577 -1.134747 24 6 0 3.947891 -0.566656 0.487973 25 6 0 -2.691339 3.746105 -0.312071 26 6 0 5.110710 -0.517422 1.271330 27 6 0 4.034015 -0.224336 -0.869236 28 6 0 6.322857 -0.138563 0.720271 29 6 0 5.241301 0.156038 -1.432121 30 6 0 6.395152 0.201121 -0.638445 31 6 0 7.643580 0.592224 -1.211627 32 1 0 -1.525265 -2.012113 1.017894 33 1 0 -0.377237 1.029859 1.187195 34 1 0 -1.850604 0.392117 1.954383 35 1 0 -0.146630 -2.086568 -1.711569 36 1 0 -1.792515 -2.664863 -1.377624 37 1 0 -0.401235 -3.472215 -0.633112 38 1 0 -1.066724 1.250778 -1.305420 39 1 0 -2.801720 0.106014 -2.519872 40 1 0 -5.983994 -1.469817 0.928914 41 1 0 -5.197444 -0.269366 -3.123678 42 1 0 -3.552949 2.246180 2.319354 43 1 0 3.084808 -1.343939 3.196547 44 1 0 -2.712752 4.514237 -1.073048 45 1 0 5.075787 -0.778075 2.323869 46 1 0 3.135952 -0.261063 -1.475331 47 1 0 7.215840 -0.104354 1.335081 48 1 0 5.296868 0.419019 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596155 4.267136 6.292371 0.000000 5 N 5.057236 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813957 7 N 5.913722 4.733487 6.521547 2.773188 1.349557 8 N 7.137429 4.961897 6.344058 4.780264 2.187891 9 N 9.346041 12.853873 15.787939 9.554044 11.120693 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390095 3.835016 12 C 3.655162 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917953 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249057 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388137 5.656518 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939132 3.807055 6.069666 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124925 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635129 11.128236 5.189165 6.620549 25 C 7.055227 5.363242 6.576584 4.013969 2.087977 26 C 4.698415 8.709034 12.423464 6.536484 7.700240 27 C 4.972846 8.081582 11.081774 4.941169 6.764537 28 C 6.072906 9.988341 13.529934 7.465462 8.732943 29 C 6.289797 9.444340 12.303566 6.110485 7.916719 30 C 6.761411 10.323749 13.480316 7.286298 8.834075 31 C 8.185730 11.715217 14.740767 8.513621 10.076383 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258646 3.891408 7.434633 2.590971 2.072421 34 H 3.393648 2.307538 6.344913 3.353597 2.058699 35 H 4.382887 4.941022 6.928897 2.531851 5.190740 36 H 4.786461 3.888442 5.438712 3.106319 5.164701 37 H 3.829687 4.586410 7.060097 3.847276 5.932811 38 H 5.193033 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846759 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442255 42 H 5.844792 3.434044 6.098079 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169342 6.683879 44 H 7.989660 6.364161 7.067375 4.607779 3.129213 45 H 4.428914 8.667999 12.652659 7.015457 7.899749 46 H 4.904781 7.478040 10.168784 4.045810 6.162132 47 H 6.771400 10.836546 14.517375 8.493476 9.611030 48 H 7.113951 9.933460 12.431680 6.285139 8.261743 6 7 8 9 10 6 N 0.000000 7 N 5.093883 0.000000 8 N 6.965390 2.252685 0.000000 9 N 7.608587 10.732744 12.733431 0.000000 10 C 3.231037 2.969148 4.488064 10.390992 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587414 2.425713 3.605245 10.452505 1.545800 13 C 4.669501 3.409314 4.386259 11.830010 1.533406 14 C 3.018689 5.376512 7.009950 10.085405 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519621 4.296037 4.660128 12.929235 2.574570 17 C 5.495453 3.688780 4.700501 12.221546 2.546878 18 C 1.376538 5.988222 7.756360 6.861724 4.435861 19 C 6.849064 5.215028 5.202917 14.224251 3.864196 20 C 6.830160 4.713698 5.236715 13.573419 3.841978 21 C 6.059544 2.196954 1.323589 12.315368 3.594885 22 C 2.313969 6.459824 7.932388 7.769689 4.804959 23 C 7.391217 5.364012 5.450420 14.494109 4.329288 24 C 2.453236 6.715213 8.616300 5.392293 5.549720 25 C 6.403343 1.322766 1.352570 11.779476 4.116815 26 C 3.743584 7.843496 9.628993 4.830630 6.819530 27 C 2.828323 6.593628 8.676968 4.831220 5.637051 28 C 4.877516 8.717834 10.571926 3.509223 7.924440 29 C 4.213423 7.607601 9.708996 3.509459 6.928468 30 C 5.069993 8.616294 10.612959 2.590976 7.976504 31 C 6.464283 9.754714 11.758586 1.162664 9.295764 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973526 2.730990 4.162071 9.481216 2.159816 34 H 4.068074 3.300852 3.916560 11.132555 2.193591 35 H 2.788839 5.287424 7.161708 9.302577 2.828847 36 H 4.057090 5.499167 6.959211 11.051057 2.764492 37 H 3.250401 6.381111 7.969323 10.119488 3.498868 38 H 3.789002 1.921083 4.050875 9.739658 1.932029 39 H 5.268676 3.537900 4.939553 11.520563 2.709161 40 H 7.581050 6.051622 5.758117 15.063371 4.726865 41 H 7.571777 5.289400 5.822703 13.982359 4.712032 42 H 6.410641 3.226026 2.152659 12.919617 4.004137 43 H 3.358020 7.318683 8.674549 7.741226 5.824119 44 H 7.106062 2.102384 2.149528 11.945242 4.950610 45 H 4.108467 8.207085 9.827636 5.631446 7.095060 46 H 2.446467 5.910992 8.072787 5.650423 4.878961 47 H 5.844313 9.637594 11.410533 3.492107 8.893779 48 H 4.842074 7.792412 9.957058 3.492742 7.270019 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069576 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579412 7.045113 5.325971 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680364 8.326400 6.619376 4.728362 27 C 5.218734 5.879415 7.078523 5.346616 4.120672 28 C 7.360457 7.819894 9.434203 7.689469 5.975600 29 C 6.581109 7.145159 8.348390 6.620406 5.505803 30 C 7.542310 8.028168 9.449014 7.694509 6.305354 31 C 8.916468 9.353560 10.749550 8.998824 7.715509 32 H 1.094338 2.812371 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124623 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745986 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387185 5.615918 43 H 4.944806 5.449406 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821689 8.582010 6.943410 4.859583 46 H 4.565265 5.319922 6.249218 4.562503 3.713308 47 H 8.300213 8.702476 10.410434 8.674012 6.872180 48 H 7.043974 7.603637 8.609305 6.935446 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286216 6.826606 4.501885 4.967784 22 C 6.654424 7.289132 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917258 7.797270 1.469653 9.267140 9.165166 25 C 4.877488 4.314638 7.252749 5.542820 5.040402 26 C 9.117264 9.143810 2.509709 10.483640 10.510456 27 C 8.134068 7.595431 2.481104 9.431166 8.962640 28 C 10.316564 10.141579 3.778455 11.674562 11.520312 29 C 9.455124 8.764241 3.760558 10.735253 10.121034 30 C 10.473494 9.976804 4.270777 11.794316 11.348970 31 C 11.820104 11.195750 5.699069 13.126222 12.557838 32 H 2.736683 3.856284 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629015 5.466150 5.742806 34 H 2.891524 4.123744 4.787549 4.167548 5.117436 35 H 4.547954 3.839388 4.089613 5.566171 4.988424 36 H 3.346862 3.002573 5.342231 4.128433 3.842499 37 H 4.527260 4.630622 4.294415 5.488910 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781630 7.099878 4.361800 5.342944 43 H 7.572991 8.328510 2.219779 8.915404 9.581952 44 H 5.763337 4.862447 7.957142 6.323672 5.493018 45 H 9.229154 9.525488 2.744169 10.600333 10.868302 46 H 7.384932 6.650374 2.668780 8.634350 8.002551 47 H 11.240530 11.164842 4.653911 12.608444 12.543370 48 H 9.804632 8.857504 4.628133 11.028442 10.178956 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039601 8.845012 0.000000 24 C 7.829651 2.537068 9.800786 0.000000 25 C 2.089270 7.654276 5.589882 7.957346 0.000000 26 C 8.832667 3.023196 11.093403 1.402932 9.030879 27 C 8.047980 3.775624 9.772354 1.402361 7.829764 28 C 9.883718 4.406605 12.200200 2.424394 9.869756 29 C 9.186439 4.956929 11.007032 2.425275 8.778944 30 C 10.048934 5.215254 12.166253 2.801318 9.758982 31 C 11.281051 6.619915 13.437593 4.229629 10.842818 32 H 4.931903 4.210317 4.841203 5.685561 6.023754 33 H 3.201052 3.814158 6.125388 4.663101 3.870510 34 H 2.644231 4.596517 5.107455 6.057404 4.134354 35 H 6.395109 4.866670 5.723219 4.890114 6.515689 36 H 6.130184 5.780590 4.312060 6.390242 6.560777 37 H 6.992297 4.638647 5.929243 5.349206 7.579695 38 H 3.676265 5.656386 5.115772 5.627227 3.138912 39 H 4.673748 7.271878 3.372220 7.420031 4.258735 40 H 5.013411 8.508991 2.162167 9.982608 6.291856 41 H 5.752756 9.428335 2.144646 9.837152 5.505425 42 H 1.081205 6.933271 5.137670 8.217580 3.149054 43 H 7.602556 1.080620 9.816409 2.947110 8.460663 44 H 3.135041 8.473524 6.176475 8.521527 1.081467 45 H 8.943871 2.725096 11.329528 2.165031 9.367210 46 H 7.484449 4.041590 8.876824 2.146438 7.167139 47 H 10.711808 5.065639 13.185144 3.407463 10.755990 48 H 9.546978 5.899341 11.167872 3.408633 8.921574 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702519 5.026038 6.817220 6.260380 7.062933 34 H 7.053631 6.556033 8.283122 7.862522 8.645908 35 H 6.244960 4.653517 7.180725 5.842703 7.012847 36 H 7.699543 6.337435 8.754577 7.578590 8.706213 37 H 6.537525 5.502355 7.626158 6.755802 7.725562 38 H 6.922923 5.327640 7.787143 6.403568 7.564802 39 H 8.795932 7.039957 9.685878 8.116396 9.387825 40 H 11.140770 10.254026 12.380401 11.585557 12.589356 41 H 11.208731 9.502861 12.145385 10.583465 11.865329 42 H 9.153952 8.592589 10.284727 9.786782 10.578070 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592719 8.247089 10.320212 9.076882 10.086911 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383280 3.255799 0.000000 34 H 10.010155 2.600612 1.779354 0.000000 35 H 8.253075 3.058782 4.262409 4.742005 0.000000 36 H 9.983790 2.497201 4.715112 4.522253 1.776199 37 H 9.031800 2.474098 4.856209 4.871228 1.774236 38 H 8.735667 4.031688 2.595636 3.460936 3.485600 39 H 10.538131 4.316433 4.524815 4.583169 3.536986 40 H 13.947928 4.492467 6.144169 4.647935 6.436408 41 H 13.011156 5.802989 6.595908 6.117647 5.550405 42 H 11.856040 4.892685 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653834 5.377281 5.923115 44 H 11.074972 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856290 7.034256 6.728339 46 H 4.595253 5.568599 4.593259 6.087308 3.763458 47 H 2.674679 8.952490 7.678745 9.101122 8.210798 48 H 2.674657 8.044198 6.785273 8.413005 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931201 6.133247 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506787 5.344415 4.653164 43 H 6.815875 5.598959 6.650976 8.332528 9.348859 44 H 7.244244 8.325867 3.662454 4.640435 7.107585 45 H 8.027116 6.782322 7.417440 9.289701 11.168847 46 H 5.484304 4.851034 4.469566 6.040013 9.508675 47 H 9.750150 8.557809 8.798266 10.735754 13.276485 48 H 7.809727 7.143716 6.524886 8.104718 11.935980 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473569 7.597253 0.000000 44 H 5.767290 4.166342 9.282207 0.000000 45 H 11.639322 9.143371 2.246278 10.010442 0.000000 46 H 8.494858 8.088715 4.796007 7.561261 4.296996 47 H 13.190806 11.066193 4.697558 11.211931 2.451821 48 H 10.536354 10.233362 6.345079 9.105668 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868156951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3183 637. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002892 -0.000001942 2 9 0.000000319 -0.000002233 -0.000000677 3 9 -0.000000118 0.000001170 -0.000000186 4 8 -0.000000215 0.000001362 0.000000557 5 7 -0.000000024 -0.000000955 0.000002637 6 7 0.000000070 -0.000000168 -0.000001281 7 7 -0.000000311 0.000000263 0.000003568 8 7 -0.000000215 -0.000001046 0.000004890 9 7 -0.000000294 0.000002468 -0.000000019 10 6 0.000000004 0.000000032 0.000000110 11 6 0.000000125 -0.000000357 -0.000001567 12 6 0.000000060 -0.000001281 0.000001230 13 6 -0.000000019 0.000000322 -0.000000006 14 6 0.000000036 0.000001010 -0.000002644 15 6 0.000000206 -0.000000985 -0.000001537 16 6 0.000000115 -0.000000802 -0.000000416 17 6 -0.000000232 0.000001760 0.000000319 18 6 0.000000201 -0.000001057 -0.000001321 19 6 0.000000064 -0.000000560 -0.000000477 20 6 -0.000000259 0.000002068 0.000000269 21 6 0.000000076 -0.000001920 0.000003563 22 6 0.000000400 -0.000002565 -0.000001699 23 6 -0.000000099 0.000000895 -0.000000124 24 6 0.000000114 -0.000000322 -0.000001062 25 6 -0.000000184 0.000000092 0.000004645 26 6 0.000000221 -0.000001127 -0.000001182 27 6 -0.000000108 0.000001236 -0.000000707 28 6 0.000000098 -0.000000411 -0.000000944 29 6 -0.000000171 0.000001964 -0.000000415 30 6 -0.000000091 0.000001135 -0.000000506 31 6 -0.000000237 0.000001859 -0.000000246 32 1 0.000000265 -0.000001293 -0.000001978 33 1 0.000000080 -0.000001407 0.000001332 34 1 0.000000244 -0.000002372 0.000000795 35 1 -0.000000099 0.000001921 -0.000002249 36 1 -0.000000016 0.000001431 -0.000002693 37 1 0.000000143 0.000000671 -0.000003800 38 1 -0.000000253 0.000001386 0.000001677 39 1 -0.000000350 0.000002664 0.000000607 40 1 0.000000224 -0.000001473 -0.000000758 41 1 -0.000000407 0.000003199 0.000000503 42 1 0.000000153 -0.000002893 0.000003161 43 1 0.000000523 -0.000003465 -0.000001846 44 1 -0.000000467 0.000001045 0.000005622 45 1 0.000000350 -0.000002337 -0.000001464 46 1 -0.000000195 0.000001869 -0.000000618 47 1 0.000000173 -0.000001061 -0.000000994 48 1 -0.000000370 0.000003162 -0.000000127 ------------------------------------------------------------------- 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 0.000000083 RMS 0.000000016 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 103 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 Eigenvalues --- 0.00050 0.00190 0.00279 0.00329 0.00461 Eigenvalues --- 0.00549 0.00988 0.01238 0.01478 0.01552 Eigenvalues --- 0.01634 0.01785 0.01902 0.01941 0.02071 Eigenvalues --- 0.02102 0.02134 0.02150 0.02171 0.02194 Eigenvalues --- 0.02198 0.02208 0.02222 0.02239 0.02253 Eigenvalues --- 0.02268 0.02277 0.02291 0.02332 0.02480 Eigenvalues --- 0.02520 0.02897 0.03029 0.03793 0.04792 Eigenvalues --- 0.04902 0.04999 0.05446 0.05490 0.05624 Eigenvalues --- 0.05703 0.05898 0.06356 0.06687 0.07148 Eigenvalues --- 0.07353 0.08191 0.08912 0.09244 0.12147 Eigenvalues --- 0.12775 0.14470 0.14820 0.15111 0.15960 Eigenvalues --- 0.15997 0.16004 0.16007 0.16011 0.16018 Eigenvalues --- 0.16065 0.16114 0.16183 0.16610 0.16910 Eigenvalues --- 0.17763 0.18353 0.20211 0.21621 0.21747 Eigenvalues --- 0.22454 0.22801 0.23289 0.23634 0.24034 Eigenvalues --- 0.24125 0.24331 0.24653 0.24928 0.24993 Eigenvalues --- 0.25007 0.25279 0.25976 0.26594 0.26947 Eigenvalues --- 0.28069 0.28398 0.29434 0.30496 0.31237 Eigenvalues --- 0.32323 0.33208 0.33927 0.34431 0.34504 Eigenvalues --- 0.34528 0.34563 0.34848 0.35281 0.35357 Eigenvalues --- 0.35406 0.35451 0.35470 0.35531 0.35575 Eigenvalues --- 0.35663 0.35814 0.35946 0.36060 0.36516 Eigenvalues --- 0.36670 0.41162 0.42207 0.42576 0.42721 Eigenvalues --- 0.43054 0.43670 0.45285 0.45648 0.46315 Eigenvalues --- 0.46540 0.47033 0.47590 0.47655 0.47761 Eigenvalues --- 0.48509 0.48974 0.50048 0.50448 0.52685 Eigenvalues --- 0.53270 0.54533 0.56073 0.57480 0.61604 Eigenvalues --- 0.63841 0.65558 1.26815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.14134102D-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= 5.02875750D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 -0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A78 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14076 D5 -2.81059 0.00000 0.00000 -0.00000 -0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 -0.00000 -0.00000 -0.73055 D7 1.39071 -0.00000 0.00000 -0.00000 -0.00000 1.39071 D8 3.10537 -0.00000 0.00000 0.00000 0.00000 3.10537 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 0.00000 0.00000 0.00000 0.00000 -0.98475 D11 1.10157 0.00000 0.00000 0.00000 0.00000 1.10158 D12 -3.12223 0.00000 0.00000 0.00000 0.00000 -3.12222 D13 2.11195 0.00000 0.00000 0.00001 0.00001 2.11196 D14 -2.08491 0.00000 0.00000 0.00001 0.00001 -2.08490 D15 -0.02552 0.00000 0.00000 0.00001 0.00001 -0.02552 D16 -0.00527 -0.00000 0.00000 0.00000 0.00000 -0.00527 D17 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 -0.00000 0.00000 -0.00000 -0.00000 -3.10571 D19 0.04327 0.00000 0.00000 -0.00000 -0.00000 0.04327 D20 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D21 -3.12408 -0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D23 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00780 0.00000 0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92405 0.00000 0.00000 0.00000 0.00000 -0.92405 D31 1.24446 0.00000 0.00000 0.00000 0.00000 1.24447 D32 -2.99049 0.00000 0.00000 0.00000 0.00000 -2.99048 D33 -2.99458 0.00000 0.00000 0.00000 0.00000 -2.99458 D34 -0.82606 0.00000 0.00000 0.00000 0.00000 -0.82606 D35 1.22217 0.00000 0.00000 0.00000 0.00000 1.22218 D36 1.17256 0.00000 0.00000 0.00000 0.00000 1.17256 D37 -2.94211 0.00000 0.00000 0.00000 0.00000 -2.94211 D38 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89387 D39 1.16667 -0.00000 0.00000 0.00000 0.00000 1.16667 D40 -0.91784 0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 -0.00000 0.00000 0.00000 0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D48 -3.09565 0.00000 0.00000 0.00000 0.00000 -3.09565 D49 0.04991 0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12690 0.00000 0.00000 0.00000 0.00000 1.12691 D51 -2.01072 0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91779 0.00000 0.00000 0.00001 0.00001 1.91780 D64 -1.25111 0.00000 0.00000 0.00001 0.00001 -1.25110 D65 -2.18522 0.00000 0.00000 0.00001 0.00001 -2.18521 D66 0.92907 0.00000 0.00000 0.00001 0.00001 0.92908 D67 -0.12011 0.00000 0.00000 0.00001 0.00001 -0.12010 D68 2.99418 0.00000 0.00000 0.00001 0.00001 2.99419 D69 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11932 -0.00000 0.00000 -0.00002 -0.00002 -3.11934 D90 0.02251 -0.00000 0.00000 -0.00002 -0.00002 0.02249 D91 0.02108 -0.00000 0.00000 -0.00002 -0.00002 0.02106 D92 -3.12027 0.00000 0.00000 -0.00002 -0.00002 -3.12029 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.835517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701261 2.561137 2 9 0 -3.564272 -1.136545 1.728037 3 9 0 -6.998704 -1.092959 -1.444067 4 8 0 -0.864835 0.296926 -1.249656 5 7 0 -2.136020 2.031915 0.742839 6 7 0 1.551056 -1.019863 0.226883 7 7 0 -1.834002 2.740195 -0.365507 8 7 0 -3.515826 3.729769 0.760016 9 7 0 8.659845 0.910578 -1.678143 10 6 0 -1.554992 -0.206818 -0.135057 11 6 0 -0.884043 -1.560008 0.254999 12 6 0 -1.434359 0.798744 1.032757 13 6 0 -3.029968 -0.450544 -0.476198 14 6 0 -0.801524 -2.504278 -0.945461 15 6 0 0.479771 -1.381627 0.865118 16 6 0 -3.962329 -0.899191 0.459719 17 6 0 -3.507841 -0.231899 -1.769787 18 6 0 2.651012 -0.965484 1.052714 19 6 0 -5.296970 -1.122615 0.166494 20 6 0 -4.838921 -0.442218 -2.115258 21 6 0 -3.140263 2.632370 1.397634 22 6 0 2.402192 -1.304176 2.359765 23 6 0 -5.712399 -0.884568 -1.134737 24 6 0 3.947888 -0.566657 0.487974 25 6 0 -2.691326 3.746103 -0.312075 26 6 0 5.110701 -0.517405 1.271337 27 6 0 4.034015 -0.224348 -0.869238 28 6 0 6.322847 -0.138538 0.720281 29 6 0 5.241301 0.156034 -1.432119 30 6 0 6.395147 0.201135 -0.638437 31 6 0 7.643575 0.592246 -1.211615 32 1 0 -1.525269 -2.012120 1.017887 33 1 0 -0.377227 1.029851 1.187184 34 1 0 -1.850593 0.392115 1.954378 35 1 0 -0.146633 -2.086576 -1.711575 36 1 0 -1.792520 -2.664866 -1.377632 37 1 0 -0.401244 -3.472223 -0.633120 38 1 0 -1.066724 1.250769 -1.305429 39 1 0 -2.801725 0.106008 -2.519874 40 1 0 -5.983994 -1.469802 0.928926 41 1 0 -5.197453 -0.269364 -3.123671 42 1 0 -3.552924 2.246189 2.319360 43 1 0 3.084807 -1.343967 3.196540 44 1 0 -2.712742 4.514233 -1.073053 45 1 0 5.075774 -0.778047 2.323878 46 1 0 3.135957 -0.261089 -1.475338 47 1 0 7.215826 -0.104314 1.335096 48 1 0 5.296872 0.419005 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596162 4.267136 6.292370 0.000000 5 N 5.057243 3.612431 6.180056 2.931916 0.000000 6 N 2.560017 5.332322 8.711820 3.122599 4.813947 7 N 5.913732 4.733484 6.521542 2.773187 1.349557 8 N 7.137435 4.961897 6.344062 4.780266 2.187891 9 N 9.346041 12.853864 15.787942 9.554041 11.120668 10 C 3.849524 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363493 2.390096 3.835016 12 C 3.655169 2.960623 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917949 4.080572 6.375381 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302276 16 C 5.222212 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613356 3.610214 2.745118 3.649662 18 C 2.535363 6.254205 9.968309 4.388139 5.656509 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647120 21 C 5.939136 3.807055 6.069671 4.200002 1.340823 22 C 1.710497 6.002156 10.143500 5.124931 5.859976 23 C 7.489830 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635121 11.128237 5.189165 6.620534 25 C 7.055236 5.363240 6.576582 4.013969 2.087977 26 C 4.698414 8.709022 12.423461 6.536480 7.700215 27 C 4.972846 8.081579 11.081779 4.941172 6.764529 28 C 6.072905 9.988329 13.529932 7.465458 8.732915 29 C 6.289797 9.444336 12.303571 6.110487 7.916707 30 C 6.761410 10.323740 13.480318 7.286296 8.834053 31 C 8.185730 11.715208 14.740769 8.513618 10.076359 32 H 2.767324 2.329910 6.071620 3.302971 4.099132 33 H 3.258656 3.891407 7.434633 2.590971 2.072421 34 H 3.393651 2.307537 6.344913 3.353597 2.058699 35 H 4.382884 4.941027 6.928905 2.531850 5.190739 36 H 4.786458 3.888451 5.438719 3.106314 5.164701 37 H 3.829681 4.586415 7.060101 3.847274 5.932811 38 H 5.193042 4.597710 6.379708 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846762 40 H 6.933483 2.569960 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754387 5.442256 42 H 5.844793 3.434047 6.098089 4.874764 2.130481 43 H 2.445334 6.812472 11.102947 6.169348 6.683881 44 H 7.989670 6.364158 7.067371 4.607779 3.129213 45 H 4.428913 8.667984 12.652652 7.015451 7.899718 46 H 4.904782 7.478041 10.168792 4.045819 6.162135 47 H 6.771399 10.836532 14.517370 8.493470 9.610997 48 H 7.113952 9.933458 12.431689 6.285142 8.261736 6 7 8 9 10 6 N 0.000000 7 N 5.093876 0.000000 8 N 6.965380 2.252685 0.000000 9 N 7.608588 10.732723 12.733397 0.000000 10 C 3.231034 2.969147 4.488066 10.390986 0.000000 11 C 2.494444 4.447381 5.929845 10.046225 1.559949 12 C 3.587404 2.425713 3.605246 10.452485 1.545800 13 C 4.669499 3.409311 4.386262 11.830007 1.533406 14 C 3.018693 5.376510 7.009952 10.085413 2.550058 15 C 1.298410 4.884403 6.488621 8.867694 2.553583 16 C 5.519618 4.296033 4.660130 12.929230 2.574570 17 C 5.495454 3.688778 4.700508 12.221548 2.546878 18 C 1.376538 5.988218 7.756349 6.861724 4.435859 19 C 6.849063 5.215024 5.202919 14.224249 3.864197 20 C 6.830161 4.713695 5.236722 13.573422 3.841978 21 C 6.059532 2.196954 1.323589 12.315336 3.594887 22 C 2.313969 6.459828 7.932385 7.769689 4.804960 23 C 7.391217 5.364008 5.450424 14.494111 4.329288 24 C 2.453236 6.715203 8.616281 5.392293 5.549716 25 C 6.403335 1.322766 1.352570 11.779449 4.116815 26 C 3.743584 7.843476 9.628961 4.830630 6.819522 27 C 2.828323 6.593625 8.676959 4.831220 5.637050 28 C 4.877517 8.717811 10.571890 3.509222 7.924432 29 C 4.213423 7.607593 9.708981 3.509459 6.928466 30 C 5.069993 8.616276 10.612931 2.590976 7.976499 31 C 6.464283 9.754694 11.758554 1.162664 9.295758 32 H 3.327767 4.959192 6.082606 10.933768 2.142261 33 H 2.973513 2.730992 4.162071 9.481192 2.159815 34 H 4.068062 3.300852 3.916559 11.132534 2.193591 35 H 2.788843 5.287422 7.161710 9.302586 2.828847 36 H 4.057093 5.499164 6.959215 11.051066 2.764492 37 H 3.250408 6.381109 7.969325 10.119503 3.498868 38 H 3.789000 1.921083 4.050877 9.739650 1.932029 39 H 5.268677 3.537899 4.939561 11.520566 2.709161 40 H 7.581048 6.051617 5.758118 15.063368 4.726865 41 H 7.571779 5.289397 5.822711 13.982365 4.712032 42 H 6.410629 3.226026 2.152659 12.919582 4.004140 43 H 3.358020 7.318691 8.674548 7.741225 5.824121 44 H 7.106055 2.102384 2.149528 11.945216 4.950610 45 H 4.108467 8.207059 9.827597 5.631446 7.095050 46 H 2.446468 5.911000 8.072791 5.650423 4.878965 47 H 5.844313 9.637566 11.410489 3.492106 8.893769 48 H 4.842074 7.792409 9.957049 3.492742 7.270019 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813335 4.486574 17 C 3.570426 3.635355 1.396259 3.628688 4.915856 18 C 3.672386 4.450074 5.905613 4.275581 2.218706 19 C 4.435434 4.400204 2.450312 4.832647 5.824594 20 C 4.744326 4.800107 2.441085 4.681997 6.168760 21 C 4.896139 2.530894 3.609400 6.111052 5.431426 22 C 3.910861 4.571909 6.187062 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174552 6.526060 24 C 4.938479 5.579399 7.045110 5.325976 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680343 8.326394 6.619385 4.728362 27 C 5.218735 5.879407 7.078524 5.346619 4.120672 28 C 7.360457 7.819871 9.434197 7.689479 5.975600 29 C 6.581110 7.145148 8.348391 6.620410 5.505804 30 C 7.542311 8.028150 9.449011 7.694517 6.305354 31 C 8.916469 9.353541 10.749547 8.998833 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149490 2.579418 34 H 2.762769 1.089946 2.829965 4.230686 3.124618 35 H 2.165285 4.185053 3.537850 1.091004 2.743844 36 H 2.170605 4.234956 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220059 2.409689 2.726980 3.781573 3.745988 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607269 6.464681 41 H 5.629092 5.707682 3.426358 5.391070 7.026979 42 H 5.086418 2.870324 3.919310 6.387190 5.615914 43 H 4.944806 5.449406 7.188719 5.797073 3.496164 44 H 6.481070 4.457977 5.010577 7.275200 6.979242 45 H 6.356976 6.821664 8.582001 6.943420 4.859582 46 H 4.565266 5.319922 6.249224 4.562502 3.713309 47 H 8.300213 8.702450 10.410426 8.674023 6.872180 48 H 7.043975 7.603629 8.609308 6.935449 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745317 4.286223 6.826594 4.501889 4.967791 22 C 6.654421 7.289133 1.372956 8.007527 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917254 7.797271 1.469653 9.267137 9.165168 25 C 4.877486 4.314640 7.252742 5.542817 5.040403 26 C 9.117256 9.143807 2.509709 10.483634 10.510454 27 C 8.134068 7.595435 2.481104 9.431167 8.962646 28 C 10.316557 10.141577 3.778455 11.674555 11.520311 29 C 9.455124 8.764246 3.760558 10.735254 10.121040 30 C 10.473489 9.976805 4.270777 11.794313 11.348973 31 C 11.820099 11.195751 5.699069 13.126219 12.557841 32 H 2.736682 3.856281 4.305576 3.967596 4.823016 33 H 4.135622 4.487363 3.629004 5.466149 5.742806 34 H 2.891524 4.123744 4.787537 4.167547 5.117436 35 H 4.547960 3.839392 4.089616 5.566178 4.988430 36 H 3.346869 3.002572 5.342233 4.128442 3.842501 37 H 4.527264 4.630622 4.294420 5.488914 5.574105 38 H 4.015297 2.893611 4.928912 5.068974 4.213253 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650606 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676859 4.781639 7.099863 4.361808 5.342954 43 H 7.572988 8.328511 2.219779 8.915400 9.581952 44 H 5.763334 4.862447 7.957137 6.323668 5.493017 45 H 9.229143 9.525482 2.744169 10.600323 10.868297 46 H 7.384936 6.650383 2.668780 8.634355 8.002560 47 H 11.240519 11.164838 4.653910 12.608435 12.543367 48 H 9.804633 8.857511 4.628133 11.028446 10.178965 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039607 8.845010 0.000000 24 C 7.829632 2.537068 9.800786 0.000000 25 C 2.089270 7.654278 5.589881 7.957332 0.000000 26 C 8.832634 3.023195 11.093399 1.402932 9.030853 27 C 8.047969 3.775624 9.772358 1.402361 7.829759 28 C 9.883683 4.406604 12.200197 2.424394 9.869727 29 C 9.186423 4.956929 11.007036 2.425275 8.778934 30 C 10.048907 5.215253 12.166254 2.801318 9.758960 31 C 11.281021 6.619915 13.437594 4.229629 10.842793 32 H 4.931906 4.210317 4.841201 5.685562 6.023754 33 H 3.201050 3.814158 6.125388 4.663084 3.870511 34 H 2.644231 4.596511 5.107455 6.057389 4.134354 35 H 6.395111 4.866669 5.723226 4.890119 6.515689 36 H 6.130189 5.780590 4.312066 6.390246 6.560776 37 H 6.992299 4.638646 5.929246 5.349215 7.579695 38 H 3.676267 5.656392 5.115770 5.627225 3.138913 39 H 4.673755 7.271881 3.372220 7.420034 4.258739 40 H 5.013413 8.508986 2.162167 9.982604 6.291853 41 H 5.752764 9.428336 2.144646 9.837155 5.505426 42 H 1.081205 6.933262 5.137680 8.217558 3.149055 43 H 7.602552 1.080620 9.816407 2.947109 8.460668 44 H 3.135041 8.473528 6.176472 8.521516 1.081467 45 H 8.943832 2.725095 11.329521 2.165031 9.367178 46 H 7.484450 4.041591 8.876832 2.146438 7.167146 47 H 10.711766 5.065638 13.185139 3.407463 10.755954 48 H 9.546968 5.899341 11.167880 3.408633 8.921569 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137020 8.074144 7.515976 8.388974 33 H 5.702494 5.026027 6.817193 6.260365 7.062911 34 H 7.053607 6.556023 8.283098 7.862510 8.645888 35 H 6.244968 4.653520 7.180735 5.842707 7.012855 36 H 7.699551 6.337437 8.754585 7.578594 8.706220 37 H 6.537541 5.502360 7.626175 6.755810 7.725575 38 H 6.922914 5.327642 7.787133 6.403567 7.564795 39 H 8.795932 7.039964 9.685878 8.116403 9.387828 40 H 11.140762 10.254027 12.380393 11.585558 12.589352 41 H 11.208732 9.502869 12.145386 10.583474 11.865334 42 H 9.153917 8.592576 10.284689 9.786764 10.578040 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592695 8.247086 10.320184 9.076874 10.086890 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383257 3.255802 0.000000 34 H 10.010134 2.600614 1.779354 0.000000 35 H 8.253083 3.058782 4.262405 4.742004 0.000000 36 H 9.983798 2.497201 4.715111 4.522255 1.776199 37 H 9.031814 2.474098 4.856208 4.871228 1.774236 38 H 8.735660 4.031688 2.595637 3.460937 3.485598 39 H 10.538134 4.316429 4.524816 4.583170 3.536988 40 H 13.947924 4.492467 6.144168 4.647934 6.436416 41 H 13.011162 5.802986 6.595909 6.117648 5.550411 42 H 11.856007 4.892689 3.584181 2.543371 6.828185 43 H 6.630469 5.142543 4.653837 5.377277 5.923113 44 H 11.074948 6.955243 4.764895 5.186570 7.110788 45 H 4.579412 6.841222 5.856261 7.034228 6.728348 46 H 4.595253 5.568600 4.593257 6.087306 3.763457 47 H 2.674679 8.952491 7.678715 9.101093 8.210808 48 H 2.674657 8.044199 6.785262 8.412996 6.041936 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982988 4.816796 0.000000 39 H 3.162429 4.703817 2.407403 0.000000 40 H 4.931211 6.133252 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394156 7.165924 4.506789 5.344423 4.653171 43 H 6.815874 5.598957 6.650984 8.332531 9.348853 44 H 7.244242 8.325867 3.662454 4.640438 7.107580 45 H 8.027125 6.782341 7.417428 9.289698 11.168836 46 H 5.484303 4.851031 4.469575 6.040024 9.508679 47 H 9.750160 8.557829 8.798253 10.735752 13.276475 48 H 7.809730 7.143720 6.524889 8.104727 11.935984 41 42 43 44 45 41 H 0.000000 42 H 6.217642 0.000000 43 H 10.473570 7.597244 0.000000 44 H 5.767289 4.166342 9.282215 0.000000 45 H 11.639319 9.143328 2.246276 10.010412 0.000000 46 H 8.494869 8.088714 4.796007 7.561270 4.296996 47 H 13.190806 11.066147 4.697556 11.211897 2.451821 48 H 10.536366 10.233350 6.345079 9.105665 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760335 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870784546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3516 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 2.11D-15 for 3516 230. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000419 -0.000002894 -0.000001923 2 9 0.000000296 -0.000002229 -0.000000733 3 9 -0.000000128 0.000001154 -0.000000199 4 8 -0.000000153 0.000001317 0.000000572 5 7 -0.000000070 -0.000001125 0.000002876 6 7 0.000000136 -0.000000200 -0.000001239 7 7 -0.000000092 0.000000316 0.000003340 8 7 -0.000000025 -0.000001289 0.000004774 9 7 -0.000000296 0.000002461 -0.000000028 10 6 -0.000000024 0.000000022 0.000000046 11 6 0.000000156 -0.000000402 -0.000001543 12 6 0.000000116 -0.000001335 0.000001172 13 6 -0.000000064 0.000000327 0.000000018 14 6 0.000000033 0.000001000 -0.000002639 15 6 0.000000204 -0.000000963 -0.000001521 16 6 0.000000100 -0.000000812 -0.000000358 17 6 -0.000000231 0.000001779 0.000000307 18 6 0.000000200 -0.000001024 -0.000001408 19 6 0.000000144 -0.000000567 -0.000000422 20 6 -0.000000257 0.000002078 0.000000247 21 6 -0.000000112 -0.000001627 0.000003476 22 6 0.000000406 -0.000002537 -0.000001714 23 6 -0.000000116 0.000000892 -0.000000138 24 6 0.000000089 -0.000000306 -0.000001098 25 6 -0.000000492 0.000000287 0.000004895 26 6 0.000000179 -0.000001136 -0.000001173 27 6 -0.000000109 0.000001242 -0.000000668 28 6 0.000000101 -0.000000456 -0.000000829 29 6 -0.000000284 0.000001953 -0.000000438 30 6 -0.000000131 0.000001119 -0.000000548 31 6 -0.000000129 0.000001894 -0.000000282 32 1 0.000000270 -0.000001270 -0.000001987 33 1 0.000000111 -0.000001385 0.000001335 34 1 0.000000220 -0.000002376 0.000000816 35 1 -0.000000097 0.000001924 -0.000002256 36 1 -0.000000011 0.000001435 -0.000002688 37 1 0.000000136 0.000000681 -0.000003800 38 1 -0.000000284 0.000001424 0.000001693 39 1 -0.000000350 0.000002678 0.000000613 40 1 0.000000214 -0.000001485 -0.000000764 41 1 -0.000000412 0.000003199 0.000000501 42 1 0.000000183 -0.000002912 0.000003119 43 1 0.000000507 -0.000003461 -0.000001845 44 1 -0.000000418 0.000000985 0.000005641 45 1 0.000000386 -0.000002347 -0.000001472 46 1 -0.000000169 0.000001878 -0.000000605 47 1 0.000000207 -0.000001080 -0.000000985 48 1 -0.000000360 0.000003175 -0.000000137 ------------------------------------------------------------------- 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 0.000000145 RMS 0.000000032 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 74 104 DE= -4.18D-11 DEPred=-1.84D-12 R= 2.28D+01 Trust test= 2.28D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00056 0.00199 0.00299 0.00333 0.00462 Eigenvalues --- 0.00561 0.00994 0.01241 0.01478 0.01551 Eigenvalues --- 0.01642 0.01800 0.01933 0.01949 0.02071 Eigenvalues --- 0.02104 0.02134 0.02151 0.02171 0.02196 Eigenvalues --- 0.02198 0.02208 0.02222 0.02239 0.02255 Eigenvalues --- 0.02268 0.02277 0.02291 0.02335 0.02480 Eigenvalues --- 0.02520 0.02924 0.03043 0.03799 0.04798 Eigenvalues --- 0.04916 0.05008 0.05435 0.05484 0.05624 Eigenvalues --- 0.05704 0.05901 0.06386 0.06694 0.07159 Eigenvalues --- 0.07354 0.08185 0.08890 0.09240 0.12138 Eigenvalues --- 0.12777 0.14509 0.14868 0.15130 0.15961 Eigenvalues --- 0.15997 0.16004 0.16007 0.16010 0.16017 Eigenvalues --- 0.16054 0.16120 0.16188 0.16636 0.16904 Eigenvalues --- 0.17779 0.18345 0.20151 0.21584 0.21722 Eigenvalues --- 0.22453 0.22795 0.23290 0.23671 0.24034 Eigenvalues --- 0.24131 0.24370 0.24657 0.24920 0.24985 Eigenvalues --- 0.25007 0.25283 0.25988 0.26589 0.26935 Eigenvalues --- 0.28070 0.28445 0.29447 0.30544 0.31260 Eigenvalues --- 0.32331 0.33246 0.34006 0.34428 0.34504 Eigenvalues --- 0.34529 0.34566 0.34852 0.35299 0.35369 Eigenvalues --- 0.35407 0.35454 0.35470 0.35532 0.35576 Eigenvalues --- 0.35665 0.35826 0.35951 0.36097 0.36546 Eigenvalues --- 0.36722 0.41184 0.42227 0.42596 0.42686 Eigenvalues --- 0.43052 0.43708 0.45285 0.45643 0.46299 Eigenvalues --- 0.46533 0.47039 0.47586 0.47648 0.47762 Eigenvalues --- 0.48540 0.48961 0.50035 0.50458 0.52648 Eigenvalues --- 0.53281 0.54556 0.56054 0.57480 0.61656 Eigenvalues --- 0.63811 0.65562 1.26842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.74976137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.60188727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 0.00000 -0.00001 -0.00001 3.14075 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00001 -0.00001 -0.98476 D11 1.10158 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0.00000 -3.14115 D102 0.00194 -0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.022651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701243 2.561153 2 9 0 -3.564275 -1.136535 1.728041 3 9 0 -6.998699 -1.092974 -1.444072 4 8 0 -0.864831 0.296919 -1.249653 5 7 0 -2.136023 2.031921 0.742826 6 7 0 1.551056 -1.019860 0.226894 7 7 0 -1.833997 2.740196 -0.365520 8 7 0 -3.515835 3.729769 0.759981 9 7 0 8.659837 0.910584 -1.678154 10 6 0 -1.554991 -0.206817 -0.135054 11 6 0 -0.884042 -1.560005 0.255013 12 6 0 -1.434362 0.798753 1.032755 13 6 0 -3.029966 -0.450547 -0.476196 14 6 0 -0.801522 -2.504284 -0.945439 15 6 0 0.479771 -1.381619 0.865132 16 6 0 -3.962329 -0.899190 0.459721 17 6 0 -3.507836 -0.231910 -1.769787 18 6 0 2.651014 -0.965480 1.052723 19 6 0 -5.296969 -1.122618 0.166494 20 6 0 -4.838914 -0.442233 -2.115261 21 6 0 -3.140274 2.632375 1.397609 22 6 0 2.402194 -1.304164 2.359777 23 6 0 -5.712395 -0.884579 -1.134739 24 6 0 3.947889 -0.566657 0.487979 25 6 0 -2.691325 3.746101 -0.312101 26 6 0 5.110721 -0.517485 1.271318 27 6 0 4.033995 -0.224270 -0.869214 28 6 0 6.322865 -0.138617 0.720259 29 6 0 5.241279 0.156114 -1.432100 30 6 0 6.395143 0.201137 -0.638440 31 6 0 7.643569 0.592250 -1.211624 32 1 0 -1.525268 -2.012111 1.017905 33 1 0 -0.377231 1.029861 1.187183 34 1 0 -1.850598 0.392128 1.954377 35 1 0 -0.146631 -2.086587 -1.711556 36 1 0 -1.792518 -2.664875 -1.377609 37 1 0 -0.401242 -3.472227 -0.633090 38 1 0 -1.066718 1.250763 -1.305432 39 1 0 -2.801719 0.105993 -2.519875 40 1 0 -5.983994 -1.469801 0.928926 41 1 0 -5.197445 -0.269386 -3.123676 42 1 0 -3.552943 2.246197 2.319333 43 1 0 3.084808 -1.343944 3.196553 44 1 0 -2.712736 4.514228 -1.073084 45 1 0 5.075813 -0.778197 2.323843 46 1 0 3.135922 -0.260951 -1.475296 47 1 0 7.215860 -0.104457 1.335055 48 1 0 5.296833 0.419148 -2.483102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596161 4.267137 6.292371 0.000000 5 N 5.057247 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332323 8.711819 3.122597 4.813949 7 N 5.913732 4.733488 6.521550 2.773189 1.349557 8 N 7.137441 4.961895 6.344056 4.780263 2.187891 9 N 9.346042 12.853862 15.787931 9.554030 11.120662 10 C 3.849526 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655172 2.960624 6.377707 2.405325 1.448133 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917948 4.080569 6.375377 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016250 4.302278 16 C 5.222216 1.350340 3.589083 3.734585 3.465105 17 C 6.249059 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388138 5.656515 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395760 4.108252 2.353429 4.133879 4.647120 21 C 5.939144 3.807052 6.069663 4.199999 1.340823 22 C 1.710497 6.002161 10.143503 5.124930 5.859983 23 C 7.489833 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635124 11.128235 5.189162 6.620539 25 C 7.055239 5.363242 6.576585 4.013968 2.087977 26 C 4.698417 8.709040 12.423469 6.536496 7.700265 27 C 4.972845 8.081564 11.081762 4.941141 6.764480 28 C 6.072907 9.988344 13.529937 7.465469 8.732957 29 C 6.289796 9.444322 12.303553 6.110458 7.916662 30 C 6.761411 10.323741 13.480310 7.286288 8.834051 31 C 8.185731 11.715208 14.740760 8.513609 10.076355 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258658 3.891407 7.434633 2.590971 2.072421 34 H 3.393657 2.307537 6.344913 3.353597 2.058699 35 H 4.382882 4.941025 6.928900 2.531851 5.190740 36 H 4.786457 3.888446 5.438714 3.106317 5.164701 37 H 3.829679 4.586412 7.060097 3.847275 5.932811 38 H 5.193041 4.597711 6.379712 0.976569 2.439053 39 H 6.457733 4.491120 4.495499 2.324102 3.846760 40 H 6.933488 2.569960 2.608207 5.837238 5.206110 41 H 8.351491 5.192143 2.596899 4.754388 5.442256 42 H 5.844804 3.434040 6.098075 4.874760 2.130481 43 H 2.445334 6.812478 11.102950 6.169346 6.683885 44 H 7.989671 6.364161 7.067377 4.607778 3.129213 45 H 4.428917 8.668017 12.652672 7.015483 7.899807 46 H 4.904779 7.478012 10.168765 4.045758 6.162039 47 H 6.771403 10.836555 14.517382 8.493491 9.611064 48 H 7.113950 9.933434 12.431661 6.285097 8.261658 6 7 8 9 10 6 N 0.000000 7 N 5.093875 0.000000 8 N 6.965382 2.252685 0.000000 9 N 7.608586 10.732708 12.733393 0.000000 10 C 3.231034 2.969149 4.488063 10.390980 0.000000 11 C 2.494444 4.447382 5.929843 10.046221 1.559949 12 C 3.587407 2.425713 3.605245 10.452482 1.545800 13 C 4.669499 3.409316 4.386257 11.829999 1.533406 14 C 3.018692 5.376512 7.009948 10.085410 2.550058 15 C 1.298410 4.884403 6.488622 8.867692 2.553584 16 C 5.519619 4.296039 4.660126 12.929225 2.574570 17 C 5.495452 3.688783 4.700499 12.221536 2.546878 18 C 1.376538 5.988219 7.756358 6.861724 4.435861 19 C 6.849062 5.215031 5.202915 14.224242 3.864197 20 C 6.830159 4.713701 5.236713 13.573410 3.841978 21 C 6.059536 2.196954 1.323589 12.315336 3.594884 22 C 2.313969 6.459830 7.932395 7.769690 4.804963 23 C 7.391216 5.364016 5.450417 14.494100 4.329288 24 C 2.453235 6.715202 8.616289 5.392293 5.549716 25 C 6.403335 1.322766 1.352570 11.779437 4.116815 26 C 3.743583 7.843522 9.629024 4.830630 6.819540 27 C 2.828322 6.593565 8.676903 4.831220 5.637027 28 C 4.877515 8.717848 10.571945 3.509223 7.924445 29 C 4.213421 7.607535 9.708928 3.509459 6.928444 30 C 5.069992 8.616267 10.612932 2.590976 7.976495 31 C 6.464282 9.754681 11.758552 1.162664 9.295753 32 H 3.327767 4.959193 6.082604 10.933766 2.142261 33 H 2.973517 2.730989 4.162072 9.481190 2.159816 34 H 4.068066 3.300852 3.916560 11.132534 2.193591 35 H 2.788841 5.287424 7.161706 9.302581 2.828847 36 H 4.057092 5.499168 6.959209 11.051061 2.764491 37 H 3.250406 6.381111 7.969321 10.119502 3.498868 38 H 3.788997 1.921084 4.050874 9.739636 1.932029 39 H 5.268675 3.537903 4.939551 11.520552 2.709161 40 H 7.581048 6.051624 5.758115 15.063363 4.726865 41 H 7.571777 5.289404 5.822701 13.982350 4.712032 42 H 6.410635 3.226026 2.152659 12.919588 4.004136 43 H 3.358020 7.318689 8.674557 7.741228 5.824122 44 H 7.106054 2.102384 2.149528 11.945198 4.950610 45 H 4.108467 8.207145 9.827708 5.631446 7.095084 46 H 2.446465 5.910886 8.072681 5.650423 4.878919 47 H 5.844312 9.637630 11.410577 3.492106 8.893791 48 H 4.842072 7.792313 9.956953 3.492742 7.269983 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066593 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570427 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450080 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832643 5.824594 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896137 2.530894 3.609393 6.111048 5.431428 22 C 3.910861 4.571915 6.187065 4.756946 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938478 5.579404 7.045110 5.325973 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169028 6.680382 8.326409 6.619366 4.728363 27 C 5.218732 5.879370 7.078504 5.346635 4.120670 28 C 7.360456 7.819904 9.434207 7.689461 5.975599 29 C 6.581107 7.145116 8.348370 6.620423 5.505802 30 C 7.542309 8.028150 9.449006 7.694514 6.305353 31 C 8.916466 9.353540 10.749541 8.998829 7.715508 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829964 4.230686 3.124621 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781574 3.745986 39 H 3.762052 3.869206 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629093 5.707682 3.426358 5.391069 7.026979 42 H 5.086415 2.870324 3.919300 6.387185 5.615918 43 H 4.944806 5.449410 7.188721 5.797072 3.496164 44 H 6.481070 4.457977 5.010579 7.275201 6.979240 45 H 6.356977 6.821734 8.582030 6.943389 4.859584 46 H 4.565263 5.319848 6.249186 4.562538 3.713305 47 H 8.300212 8.702500 10.410445 8.673997 6.872180 48 H 7.043972 7.603574 8.609275 6.935473 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745312 4.286214 6.826604 4.501882 4.967781 22 C 6.654425 7.289135 1.372956 8.007531 8.555848 23 C 2.367540 2.385234 8.645122 1.386525 1.385663 24 C 7.917255 7.797268 1.469653 9.267137 9.165165 25 C 4.877488 4.314639 7.252746 5.542820 5.040404 26 C 9.117271 9.143818 2.509710 10.483646 10.510463 27 C 8.134051 7.595414 2.481103 9.431151 8.962626 28 C 10.316568 10.141584 3.778456 11.674564 11.520316 29 C 9.455107 8.764223 3.760557 10.735237 10.121019 30 C 10.473486 9.976797 4.270777 11.794309 11.348964 31 C 11.820095 11.195741 5.699069 13.126214 12.557830 32 H 2.736682 3.856283 4.305576 3.967596 4.823017 33 H 4.135622 4.487363 3.629012 5.466150 5.742806 34 H 2.891524 4.123744 4.787545 4.167547 5.117436 35 H 4.547957 3.839390 4.089613 5.566174 4.988427 36 H 3.346865 3.002572 5.342231 4.128437 3.842499 37 H 4.527262 4.630622 4.294416 5.488911 5.574104 38 H 4.015299 2.893614 4.928910 5.068977 4.213256 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676848 4.781627 7.099876 4.361795 5.342940 43 H 7.572992 8.328512 2.219779 8.915404 9.581954 44 H 5.763338 4.862448 7.957139 6.323673 5.493020 45 H 9.229171 9.525506 2.744171 10.600348 10.868318 46 H 7.384904 6.650345 2.668778 8.634326 8.002527 47 H 11.240539 11.164853 4.653911 12.608452 12.543379 48 H 9.804606 8.857476 4.628133 11.028419 10.178932 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039599 8.845013 0.000000 24 C 7.829642 2.537069 9.800784 0.000000 25 C 2.089270 7.654283 5.589883 7.957335 0.000000 26 C 8.832695 3.023198 11.093409 1.402932 9.030909 27 C 8.047922 3.775623 9.772340 1.402361 7.829697 28 C 9.883735 4.406607 12.200203 2.424394 9.869774 29 C 9.186378 4.956929 11.007017 2.425275 8.778873 30 C 10.048910 5.215255 12.166247 2.801318 9.758954 31 C 11.281022 6.619917 13.437585 4.229629 10.842783 32 H 4.931903 4.210317 4.841202 5.685561 6.023754 33 H 3.201053 3.814164 6.125388 4.663091 3.870510 34 H 2.644232 4.596520 5.107455 6.057396 4.134354 35 H 6.395108 4.866667 5.723222 4.890115 6.515688 36 H 6.130183 5.780588 4.312062 6.390243 6.560776 37 H 6.992296 4.638642 5.929243 5.349212 7.579695 38 H 3.676264 5.656391 5.115773 5.627221 3.138912 39 H 4.673746 7.271881 3.372220 7.420030 4.258736 40 H 5.013408 8.508991 2.162167 9.982605 6.291857 41 H 5.752754 9.428337 2.144646 9.837152 5.505427 42 H 1.081205 6.933279 5.137665 8.217572 3.149054 43 H 7.602563 1.080620 9.816409 2.947110 8.460670 44 H 3.135041 8.473531 6.176477 8.521516 1.081467 45 H 8.943937 2.725100 11.329543 2.165031 9.367279 46 H 7.484354 4.041588 8.876801 2.146437 7.167028 47 H 10.711847 5.065642 13.185152 3.407463 10.756032 48 H 9.546887 5.899340 11.167850 3.408633 8.921464 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137019 8.074142 7.515975 8.388973 33 H 5.702541 5.025986 6.817232 6.260330 7.062913 34 H 7.053647 6.555994 8.283130 7.862484 8.645891 35 H 6.244948 4.653536 7.180716 5.842720 7.012850 36 H 7.699534 6.337451 8.754569 7.578605 8.706216 37 H 6.537508 5.502391 7.626147 6.755835 7.725573 38 H 6.922940 5.327596 7.787152 6.403524 7.564785 39 H 8.795941 7.039939 9.685883 8.116377 9.387818 40 H 11.140775 10.254013 12.380403 11.585543 12.589350 41 H 11.208739 9.502848 12.145389 10.583451 11.865323 42 H 9.153980 8.592536 10.284744 9.786727 10.578048 43 H 2.914427 4.322626 4.250866 5.322121 5.296486 44 H 9.592750 8.247018 10.320230 9.076806 10.086879 45 H 1.084895 3.404091 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383257 3.255801 0.000000 34 H 10.010135 2.600613 1.779354 0.000000 35 H 8.253078 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715111 4.522254 1.776199 37 H 9.031813 2.474098 4.856209 4.871228 1.774236 38 H 8.735647 4.031688 2.595635 3.460936 3.485599 39 H 10.538121 4.316431 4.524815 4.583169 3.536988 40 H 13.947920 4.492467 6.144169 4.647935 6.436411 41 H 13.011149 5.802988 6.595909 6.117647 5.550408 42 H 11.856014 4.892685 3.584185 2.543372 6.828180 43 H 6.630472 5.142544 4.653840 5.377284 5.923112 44 H 11.074933 6.955243 4.764893 5.186570 7.110787 45 H 4.579412 6.841220 5.856343 7.034297 6.728317 46 H 4.595253 5.568600 4.593173 6.087245 3.763498 47 H 2.674679 8.952488 7.678774 9.101143 8.210782 48 H 2.674657 8.044199 6.785202 8.412950 6.041960 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162431 4.703818 2.407405 0.000000 40 H 4.931205 6.133248 6.047598 4.950175 0.000000 41 H 4.514493 6.282099 4.762328 2.498998 4.299214 42 H 6.394147 7.165919 4.506786 5.344412 4.653159 43 H 6.815874 5.598955 6.650981 8.332531 9.348858 44 H 7.244243 8.325867 3.662453 4.640437 7.107586 45 H 8.027096 6.782284 7.417480 9.289720 11.168861 46 H 5.484334 4.851096 4.469487 6.039981 9.508653 47 H 9.750136 8.557786 8.798289 10.735765 13.276493 48 H 7.809751 7.143766 6.524819 8.104687 11.935960 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473571 7.597261 0.000000 44 H 5.767293 4.166341 9.282214 0.000000 45 H 11.639338 9.143435 2.246284 10.010513 0.000000 46 H 8.494836 8.088628 4.796005 7.561145 4.296996 47 H 13.190816 11.066232 4.697562 11.211976 2.451821 48 H 10.536331 10.233280 6.345079 9.105549 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760333 0.0623245 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872443443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002915 -0.000001885 2 9 0.000000311 -0.000002231 -0.000000708 3 9 -0.000000159 0.000001166 -0.000000208 4 8 -0.000000277 0.000001459 0.000000608 5 7 -0.000000011 -0.000000690 0.000002348 6 7 0.000000033 -0.000000158 -0.000001308 7 7 -0.000000545 0.000000207 0.000003819 8 7 -0.000000489 -0.000000818 0.000005031 9 7 -0.000000212 0.000002483 -0.000000062 10 6 -0.000000067 0.000000088 0.000000055 11 6 0.000000101 -0.000000342 -0.000001587 12 6 0.000000033 -0.000001230 0.000001298 13 6 -0.000000015 0.000000279 0.000000076 14 6 0.000000026 0.000001044 -0.000002623 15 6 0.000000200 -0.000000975 -0.000001619 16 6 0.000000257 -0.000000762 -0.000000492 17 6 -0.000000166 0.000001752 0.000000404 18 6 0.000000274 -0.000001081 -0.000001297 19 6 0.000000017 -0.000000573 -0.000000498 20 6 -0.000000228 0.000002089 0.000000221 21 6 0.000000264 -0.000002272 0.000003667 22 6 0.000000375 -0.000002541 -0.000001721 23 6 -0.000000100 0.000000875 -0.000000060 24 6 0.000000073 -0.000000319 -0.000001089 25 6 0.000000246 -0.000000129 0.000004371 26 6 0.000000160 -0.000001135 -0.000001154 27 6 -0.000000055 0.000001206 -0.000000655 28 6 0.000000187 -0.000000298 -0.000001214 29 6 0.000000030 0.000001954 -0.000000338 30 6 -0.000000027 0.000001160 -0.000000569 31 6 -0.000000578 0.000001759 -0.000000067 32 1 0.000000253 -0.000001305 -0.000001971 33 1 0.000000061 -0.000001437 0.000001336 34 1 0.000000256 -0.000002377 0.000000802 35 1 -0.000000099 0.000001914 -0.000002253 36 1 -0.000000012 0.000001424 -0.000002696 37 1 0.000000156 0.000000658 -0.000003802 38 1 -0.000000218 0.000001302 0.000001652 39 1 -0.000000378 0.000002668 0.000000590 40 1 0.000000224 -0.000001474 -0.000000758 41 1 -0.000000406 0.000003204 0.000000510 42 1 0.000000118 -0.000002893 0.000003182 43 1 0.000000554 -0.000003465 -0.000001816 44 1 -0.000000515 0.000001111 0.000005618 45 1 0.000000285 -0.000002307 -0.000001440 46 1 -0.000000218 0.000001848 -0.000000640 47 1 0.000000135 -0.000001037 -0.000000976 48 1 -0.000000385 0.000003109 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 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 0.000000382 RMS 0.000000075 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 74 105 DE= 2.77D-11 DEPred=-1.02D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00059 0.00227 0.00273 0.00345 0.00460 Eigenvalues --- 0.00558 0.00999 0.01245 0.01478 0.01547 Eigenvalues --- 0.01637 0.01785 0.01898 0.01947 0.02072 Eigenvalues --- 0.02103 0.02134 0.02152 0.02172 0.02194 Eigenvalues --- 0.02201 0.02208 0.02226 0.02239 0.02254 Eigenvalues --- 0.02268 0.02278 0.02292 0.02341 0.02478 Eigenvalues --- 0.02520 0.02923 0.03094 0.03797 0.04811 Eigenvalues --- 0.04921 0.05035 0.05423 0.05517 0.05627 Eigenvalues --- 0.05718 0.05918 0.06386 0.06706 0.07158 Eigenvalues --- 0.07372 0.08178 0.08935 0.09246 0.12161 Eigenvalues --- 0.12873 0.14589 0.14968 0.15536 0.15960 Eigenvalues --- 0.15998 0.16004 0.16008 0.16009 0.16023 Eigenvalues --- 0.16067 0.16173 0.16202 0.16644 0.16918 Eigenvalues --- 0.17775 0.18395 0.20398 0.21557 0.21786 Eigenvalues --- 0.22452 0.22796 0.23294 0.23700 0.24065 Eigenvalues --- 0.24208 0.24450 0.24713 0.24945 0.25009 Eigenvalues --- 0.25024 0.25525 0.26032 0.26605 0.27015 Eigenvalues --- 0.28289 0.28671 0.29475 0.30800 0.31433 Eigenvalues --- 0.32388 0.33350 0.34039 0.34428 0.34510 Eigenvalues --- 0.34535 0.34600 0.34866 0.35317 0.35372 Eigenvalues --- 0.35410 0.35456 0.35475 0.35547 0.35581 Eigenvalues --- 0.35683 0.35845 0.35949 0.36198 0.36585 Eigenvalues --- 0.37058 0.41235 0.42204 0.42597 0.42682 Eigenvalues --- 0.43083 0.44203 0.45291 0.45603 0.46363 Eigenvalues --- 0.46728 0.47128 0.47586 0.47694 0.47876 Eigenvalues --- 0.48735 0.49012 0.50392 0.51129 0.52810 Eigenvalues --- 0.53379 0.55029 0.56042 0.57537 0.61982 Eigenvalues --- 0.63867 0.66039 1.26904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.01208513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29666 0.70334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.338175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701220 2.561149 2 9 0 -3.564277 -1.136560 1.728030 3 9 0 -6.998693 -1.092979 -1.444092 4 8 0 -0.864833 0.296943 -1.249641 5 7 0 -2.136041 2.031918 0.742851 6 7 0 1.551061 -1.019856 0.226886 7 7 0 -1.834015 2.740206 -0.365487 8 7 0 -3.515861 3.729760 0.760020 9 7 0 8.659858 0.910527 -1.678166 10 6 0 -1.554994 -0.206808 -0.135049 11 6 0 -0.884039 -1.559996 0.255006 12 6 0 -1.434374 0.798751 1.032770 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801515 -2.504265 -0.945454 15 6 0 0.479774 -1.381609 0.865125 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507834 -0.231892 -1.769788 18 6 0 2.651016 -0.965468 1.052717 19 6 0 -5.296967 -1.122633 0.166478 20 6 0 -4.838911 -0.442218 -2.115268 21 6 0 -3.140296 2.632361 1.397637 22 6 0 2.402194 -1.304142 2.359773 23 6 0 -5.712391 -0.884581 -1.134754 24 6 0 3.947894 -0.566655 0.487972 25 6 0 -2.691348 3.746106 -0.312061 26 6 0 5.110711 -0.517416 1.271330 27 6 0 4.034020 -0.224347 -0.869240 28 6 0 6.322859 -0.138563 0.720269 29 6 0 5.241307 0.156022 -1.432127 30 6 0 6.395157 0.201110 -0.638450 31 6 0 7.643587 0.592206 -1.211634 32 1 0 -1.525262 -2.012112 1.017895 33 1 0 -0.377245 1.029863 1.187204 34 1 0 -1.850611 0.392115 1.954387 35 1 0 -0.146626 -2.086559 -1.711568 36 1 0 -1.792511 -2.664858 -1.377625 37 1 0 -0.401230 -3.472208 -0.633114 38 1 0 -1.066725 1.250786 -1.305411 39 1 0 -2.801717 0.106024 -2.519870 40 1 0 -5.983993 -1.469829 0.928904 41 1 0 -5.197440 -0.269361 -3.123681 42 1 0 -3.552966 2.246171 2.319356 43 1 0 3.084808 -1.343921 3.196549 44 1 0 -2.712760 4.514241 -1.073036 45 1 0 5.075787 -0.778059 2.323870 46 1 0 3.135958 -0.261078 -1.475336 47 1 0 7.215842 -0.104349 1.335080 48 1 0 5.296876 0.418992 -2.483144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596149 4.267136 6.292371 0.000000 5 N 5.057228 3.612435 6.180056 2.931916 0.000000 6 N 2.560017 5.332329 8.711820 3.122600 4.813965 7 N 5.913712 4.733490 6.521549 2.773189 1.349557 8 N 7.137421 4.961900 6.344055 4.780263 2.187891 9 N 9.346041 12.853880 15.787940 9.554049 11.120714 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655155 2.960625 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906509 14 C 3.917957 4.080563 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222214 1.350340 3.589083 3.734585 3.465106 17 C 6.249055 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968310 4.388135 5.656523 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133880 4.647117 21 C 5.939125 3.807057 6.069663 4.199999 1.340823 22 C 1.710497 6.002164 10.143504 5.124921 5.859975 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635133 11.128237 5.189166 6.620559 25 C 7.055218 5.363245 6.576585 4.013968 2.087977 26 C 4.698415 8.709038 12.423464 6.536483 7.700247 27 C 4.972846 8.081588 11.081775 4.941174 6.764555 28 C 6.072905 9.988346 13.529935 7.465463 8.732954 29 C 6.289797 9.444346 12.303567 6.110492 7.916740 30 C 6.761411 10.323755 13.480317 7.286302 8.834092 31 C 8.185730 11.715224 14.740768 8.513626 10.076402 32 H 2.767327 2.329907 6.071625 3.302971 4.099131 33 H 3.258635 3.891408 7.434633 2.590971 2.072420 34 H 3.393642 2.307539 6.344912 3.353597 2.058699 35 H 4.382889 4.941019 6.928893 2.531852 5.190741 36 H 4.786464 3.888437 5.438709 3.106321 5.164700 37 H 3.829694 4.586406 7.060095 3.847276 5.932811 38 H 5.193025 4.597712 6.379712 0.976569 2.439053 39 H 6.457728 4.491120 4.495499 2.324102 3.846757 40 H 6.933489 2.569960 2.608207 5.837238 5.206111 41 H 8.351489 5.192143 2.596899 4.754388 5.442253 42 H 5.844787 3.434045 6.098074 4.874760 2.130481 43 H 2.445334 6.812481 11.102951 6.169337 6.683875 44 H 7.989650 6.364164 7.067377 4.607779 3.129213 45 H 4.428914 8.668002 12.652659 7.015453 7.899750 46 H 4.904782 7.478046 10.168785 4.045819 6.162155 47 H 6.771400 10.836551 14.517375 8.493475 9.611039 48 H 7.113951 9.933467 12.431682 6.285148 8.261769 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965398 2.252685 0.000000 9 N 7.608587 10.732764 12.733458 0.000000 10 C 3.231040 2.969149 4.488063 10.390999 0.000000 11 C 2.494444 4.447382 5.929844 10.046223 1.559949 12 C 3.587422 2.425713 3.605245 10.452521 1.545800 13 C 4.669503 3.409315 4.386257 11.830014 1.533406 14 C 3.018686 5.376513 7.009949 10.085398 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519623 4.296040 4.660128 12.929240 2.574570 17 C 5.495454 3.688780 4.700498 12.221549 2.546878 18 C 1.376538 5.988224 7.756366 6.861724 4.435863 19 C 6.849065 5.215031 5.202917 14.224255 3.864196 20 C 6.830160 4.713699 5.236711 13.573420 3.841978 21 C 6.059552 2.196954 1.323589 12.315394 3.594884 22 C 2.313969 6.459819 7.932386 7.769689 4.804958 23 C 7.391217 5.364015 5.450417 14.494111 4.329288 24 C 2.453236 6.715221 8.616312 5.392293 5.549723 25 C 6.403350 1.322766 1.352570 11.779500 4.116815 26 C 3.743584 7.843500 9.629002 4.830631 6.819532 27 C 2.828323 6.593646 8.676989 4.831220 5.637058 28 C 4.877517 8.717842 10.571940 3.509223 7.924444 29 C 4.213423 7.607622 9.709022 3.509459 6.928475 30 C 5.069993 8.616309 10.612981 2.590976 7.976510 31 C 6.464283 9.754732 11.758611 1.162664 9.295770 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973537 2.730989 4.162072 9.481235 2.159816 34 H 4.068082 3.300852 3.916560 11.132572 2.193591 35 H 2.788835 5.287425 7.161707 9.302570 2.828847 36 H 4.057087 5.499169 6.959209 11.051050 2.764492 37 H 3.250395 6.381112 7.969322 10.119477 3.498868 38 H 3.789004 1.921084 4.050875 9.739668 1.932029 39 H 5.268676 3.537899 4.939549 11.520564 2.709161 40 H 7.581051 6.051625 5.758118 15.063376 4.726865 41 H 7.571777 5.289400 5.822698 13.982359 4.712032 42 H 6.410651 3.226026 2.152659 12.919644 4.004136 43 H 3.358020 7.318676 8.674546 7.741226 5.824117 44 H 7.106067 2.102384 2.149528 11.945266 4.950611 45 H 4.108468 8.207082 9.827639 5.631446 7.095060 46 H 2.446467 5.911015 8.072812 5.650422 4.878970 47 H 5.844313 9.637600 11.410545 3.492107 8.893781 48 H 4.842074 7.792439 9.957089 3.492742 7.270028 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813328 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450088 5.905616 4.275577 2.218706 19 C 4.435433 4.400205 2.450312 4.832638 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896137 2.530894 3.609394 6.111047 5.431430 22 C 3.910861 4.571909 6.187062 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174545 6.526061 24 C 4.938479 5.579422 7.045115 5.325967 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680370 8.326402 6.619375 4.728362 27 C 5.218734 5.879430 7.078527 5.346609 4.120672 28 C 7.360457 7.819903 9.434205 7.689466 5.975600 29 C 6.581109 7.145176 8.348395 6.620398 5.505803 30 C 7.542310 8.028182 9.449017 7.694504 6.305354 31 C 8.916468 9.353576 10.749555 8.998818 7.715509 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579422 34 H 2.762769 1.089947 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762054 3.869205 2.130365 3.645984 4.943625 40 H 5.145076 5.084907 3.426300 5.607259 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086415 2.870324 3.919300 6.387183 5.615921 43 H 4.944806 5.449403 7.188719 5.797077 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821691 8.582010 6.943410 4.859583 46 H 4.565265 5.319940 6.249224 4.562494 3.713308 47 H 8.300213 8.702483 10.410436 8.674009 6.872180 48 H 7.043974 7.603657 8.609311 6.935438 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286212 6.826613 4.501884 4.967779 22 C 6.654425 7.289131 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917261 7.797271 1.469653 9.267142 9.165167 25 C 4.877490 4.314637 7.252752 5.542822 5.040401 26 C 9.117267 9.143809 2.509709 10.483642 10.510456 27 C 8.134072 7.595433 2.481104 9.431169 8.962642 28 C 10.316568 10.141579 3.778455 11.674564 11.520312 29 C 9.455129 8.764244 3.760558 10.735256 10.121036 30 C 10.473498 9.976806 4.270777 11.794319 11.348971 31 C 11.820109 11.195752 5.699069 13.126225 12.557839 32 H 2.736683 3.856287 4.305575 3.967599 4.823022 33 H 4.135622 4.487363 3.629022 5.466150 5.742805 34 H 2.891524 4.123743 4.787556 4.167547 5.117435 35 H 4.547951 3.839387 4.089611 5.566168 4.988422 36 H 3.346858 3.002573 5.342230 4.128429 3.842499 37 H 4.527258 4.630623 4.294412 5.488907 5.574104 38 H 4.015299 2.893613 4.928910 5.068977 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676850 4.781625 7.099887 4.361796 5.342938 43 H 7.572992 8.328509 2.219779 8.915406 9.581952 44 H 5.763340 4.862446 7.957144 6.323675 5.493018 45 H 9.229156 9.525487 2.744170 10.600335 10.868301 46 H 7.384937 6.650378 2.668780 8.634353 8.002553 47 H 11.240533 11.164842 4.653911 12.608446 12.543369 48 H 9.804637 8.857508 4.628133 11.028446 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039598 8.845013 0.000000 24 C 7.829664 2.537068 9.800787 0.000000 25 C 2.089270 7.654272 5.589883 7.957355 0.000000 26 C 8.832677 3.023196 11.093403 1.402932 9.030885 27 C 8.048001 3.775624 9.772355 1.402361 7.829784 28 C 9.883732 4.406604 12.200201 2.424394 9.869767 29 C 9.186463 4.956929 11.007034 2.425275 8.778968 30 C 10.048955 5.215254 12.166255 2.801318 9.759001 31 C 11.281075 6.619915 13.437595 4.229629 10.842840 32 H 4.931903 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814155 6.125388 4.663113 3.870510 34 H 2.644232 4.596518 5.107454 6.057415 4.134354 35 H 6.395109 4.866671 5.723216 4.890110 6.515689 36 H 6.130182 5.780592 4.312057 6.390239 6.560777 37 H 6.992296 4.638650 5.929241 5.349201 7.579695 38 H 3.676264 5.656380 5.115773 5.627230 3.138912 39 H 4.673743 7.271876 3.372220 7.420031 4.258733 40 H 5.013411 8.508994 2.162167 9.982611 6.291859 41 H 5.752751 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933274 5.137665 8.217594 3.149054 43 H 7.602555 1.080620 9.816410 2.947109 8.460656 44 H 3.135041 8.473518 6.176477 8.521535 1.081467 45 H 8.943875 2.725096 11.329529 2.165031 9.367209 46 H 7.484472 4.041590 8.876826 2.146438 7.167163 47 H 10.711820 5.065639 13.185145 3.407463 10.755998 48 H 9.547007 5.899341 11.167875 3.408633 8.921604 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137018 8.074143 7.515974 8.388973 33 H 5.702527 5.026058 6.817231 6.260401 7.062950 34 H 7.053639 6.556049 8.283133 7.862539 8.645922 35 H 6.244957 4.653509 7.180722 5.842695 7.012841 36 H 7.699542 6.337429 8.754573 7.578583 8.706207 37 H 6.537522 5.502344 7.626153 6.755790 7.725553 38 H 6.922922 5.327650 7.787145 6.403580 7.564809 39 H 8.795931 7.039959 9.685877 8.116399 9.387826 40 H 11.140773 10.254030 12.380405 11.585561 12.589360 41 H 11.208730 9.502861 12.145384 10.583466 11.865328 42 H 9.153965 8.592610 10.284744 9.786807 10.578092 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592723 8.247108 10.320220 9.076906 10.086928 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383299 3.255798 0.000000 34 H 10.010171 2.600611 1.779354 0.000000 35 H 8.253068 3.058782 4.262412 4.742005 0.000000 36 H 9.983784 2.497201 4.715113 4.522251 1.776199 37 H 9.031789 2.474098 4.856211 4.871228 1.774236 38 H 8.735676 4.031688 2.595635 3.460936 3.485601 39 H 10.538132 4.316435 4.524814 4.583168 3.536987 40 H 13.947932 4.492468 6.144169 4.647935 6.436404 41 H 13.011156 5.802992 6.595908 6.117646 5.550404 42 H 11.856065 4.892684 3.584184 2.543371 6.828180 43 H 6.630470 5.142545 4.653830 5.377281 5.923116 44 H 11.074994 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841222 5.856292 7.034260 6.728339 46 H 4.595253 5.568599 4.593282 6.087325 3.763448 47 H 2.674679 8.952489 7.678754 9.101131 8.210795 48 H 2.674657 8.044197 6.785298 8.413024 6.041923 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162437 4.703821 2.407403 0.000000 40 H 4.931196 6.133243 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762327 2.498997 4.299214 42 H 6.394144 7.165918 4.506786 5.344409 4.653162 43 H 6.815877 5.598963 6.650969 8.332525 9.348862 44 H 7.244245 8.325868 3.662454 4.640433 7.107589 45 H 8.027116 6.782323 7.417436 9.289698 11.168850 46 H 5.484296 4.851020 4.469580 6.040016 9.508678 47 H 9.750148 8.557806 8.798266 10.735752 13.276489 48 H 7.809719 7.143701 6.524902 8.104721 11.935984 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473568 7.597255 0.000000 44 H 5.767289 4.166341 9.282199 0.000000 45 H 11.639321 9.143378 2.246278 10.010439 0.000000 46 H 8.494859 8.088738 4.796007 7.561284 4.296996 47 H 13.190805 11.066208 4.697558 11.211937 2.451821 48 H 10.536355 10.233391 6.345079 9.105698 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865839191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3353 2940. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3135 590. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000002896 -0.000001959 2 9 0.000000302 -0.000002223 -0.000000714 3 9 -0.000000141 0.000001168 -0.000000202 4 8 -0.000000227 0.000001369 0.000000565 5 7 0.000000048 -0.000001165 0.000002794 6 7 0.000000022 -0.000000156 -0.000001241 7 7 -0.000000247 0.000000283 0.000003445 8 7 0.000000031 -0.000001155 0.000004685 9 7 -0.000000269 0.000002480 -0.000000018 10 6 0.000000008 -0.000000011 0.000000062 11 6 0.000000148 -0.000000330 -0.000001537 12 6 0.000000101 -0.000001335 0.000001218 13 6 -0.000000011 0.000000320 0.000000092 14 6 0.000000028 0.000001027 -0.000002602 15 6 0.000000196 -0.000000988 -0.000001586 16 6 0.000000154 -0.000000798 -0.000000394 17 6 -0.000000225 0.000001760 0.000000299 18 6 0.000000260 -0.000001076 -0.000001331 19 6 0.000000053 -0.000000553 -0.000000508 20 6 -0.000000255 0.000002074 0.000000235 21 6 -0.000000060 -0.000001678 0.000003469 22 6 0.000000382 -0.000002558 -0.000001695 23 6 -0.000000083 0.000000880 -0.000000063 24 6 0.000000086 -0.000000329 -0.000001095 25 6 -0.000000509 0.000000296 0.000004867 26 6 0.000000260 -0.000001133 -0.000001195 27 6 -0.000000120 0.000001233 -0.000000644 28 6 0.000000119 -0.000000396 -0.000001050 29 6 -0.000000107 0.000001991 -0.000000397 30 6 -0.000000055 0.000001133 -0.000000461 31 6 -0.000000344 0.000001825 -0.000000226 32 1 0.000000251 -0.000001292 -0.000001982 33 1 0.000000095 -0.000001398 0.000001329 34 1 0.000000225 -0.000002370 0.000000817 35 1 -0.000000094 0.000001922 -0.000002262 36 1 -0.000000026 0.000001419 -0.000002706 37 1 0.000000152 0.000000666 -0.000003808 38 1 -0.000000265 0.000001384 0.000001670 39 1 -0.000000352 0.000002672 0.000000586 40 1 0.000000230 -0.000001469 -0.000000759 41 1 -0.000000399 0.000003200 0.000000509 42 1 0.000000165 -0.000002950 0.000003194 43 1 0.000000528 -0.000003458 -0.000001836 44 1 -0.000000433 0.000000989 0.000005635 45 1 0.000000330 -0.000002350 -0.000001455 46 1 -0.000000208 0.000001883 -0.000000630 47 1 0.000000152 -0.000001076 -0.000001001 48 1 -0.000000376 0.000003169 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 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 0.000000206 RMS 0.000000030 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 106 DE= -2.00D-11 DEPred=-4.34D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00056 0.00182 0.00282 0.00322 0.00462 Eigenvalues --- 0.00513 0.01000 0.01243 0.01475 0.01543 Eigenvalues --- 0.01642 0.01784 0.01904 0.01939 0.02070 Eigenvalues --- 0.02101 0.02134 0.02150 0.02171 0.02194 Eigenvalues --- 0.02198 0.02207 0.02223 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02292 0.02337 0.02477 Eigenvalues --- 0.02520 0.02929 0.03013 0.03795 0.04796 Eigenvalues --- 0.04889 0.05005 0.05428 0.05510 0.05625 Eigenvalues --- 0.05709 0.05898 0.06407 0.06705 0.07164 Eigenvalues --- 0.07383 0.08172 0.08916 0.09254 0.12097 Eigenvalues --- 0.12784 0.14296 0.14684 0.15139 0.15963 Eigenvalues --- 0.15999 0.16002 0.16007 0.16010 0.16016 Eigenvalues --- 0.16053 0.16119 0.16188 0.16620 0.16905 Eigenvalues --- 0.17717 0.18342 0.20129 0.21491 0.21678 Eigenvalues --- 0.22445 0.22783 0.23290 0.23572 0.24053 Eigenvalues --- 0.24156 0.24365 0.24642 0.24878 0.24998 Eigenvalues --- 0.25008 0.25280 0.26017 0.26655 0.26929 Eigenvalues --- 0.28043 0.28522 0.29455 0.30454 0.31282 Eigenvalues --- 0.32387 0.33273 0.34000 0.34425 0.34506 Eigenvalues --- 0.34526 0.34560 0.34856 0.35307 0.35363 Eigenvalues --- 0.35406 0.35456 0.35475 0.35536 0.35575 Eigenvalues --- 0.35662 0.35823 0.35943 0.36093 0.36634 Eigenvalues --- 0.36676 0.41136 0.42191 0.42497 0.42568 Eigenvalues --- 0.43013 0.43644 0.45297 0.45629 0.46275 Eigenvalues --- 0.46563 0.47030 0.47597 0.47667 0.47775 Eigenvalues --- 0.48511 0.48966 0.49957 0.50464 0.52603 Eigenvalues --- 0.53228 0.54512 0.56030 0.57486 0.61611 Eigenvalues --- 0.63803 0.65692 1.26903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.41317977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72960 0.27040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 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-0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D112 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.452768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701251 2.561144 2 9 0 -3.564274 -1.136543 1.728038 3 9 0 -6.998701 -1.092965 -1.444071 4 8 0 -0.864834 0.296925 -1.249653 5 7 0 -2.136023 2.031917 0.742836 6 7 0 1.551056 -1.019862 0.226887 7 7 0 -1.834001 2.740196 -0.365509 8 7 0 -3.515832 3.729768 0.760004 9 7 0 8.659843 0.910576 -1.678149 10 6 0 -1.554992 -0.206817 -0.135055 11 6 0 -0.884042 -1.560006 0.255005 12 6 0 -1.434361 0.798747 1.032758 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801523 -2.504279 -0.945453 15 6 0 0.479771 -1.381623 0.865123 16 6 0 -3.962329 -0.899192 0.459719 17 6 0 -3.507838 -0.231902 -1.769787 18 6 0 2.651013 -0.965481 1.052717 19 6 0 -5.296969 -1.122617 0.166493 20 6 0 -4.838917 -0.442223 -2.115260 21 6 0 -3.140269 2.632371 1.397625 22 6 0 2.402193 -1.304169 2.359770 23 6 0 -5.712397 -0.884572 -1.134739 24 6 0 3.947888 -0.566657 0.487975 25 6 0 -2.691327 3.746103 -0.312083 26 6 0 5.110708 -0.517433 1.271330 27 6 0 4.034009 -0.224321 -0.869230 28 6 0 6.322854 -0.138567 0.720272 29 6 0 5.241294 0.156060 -1.432114 30 6 0 6.395146 0.201133 -0.638439 31 6 0 7.643573 0.592244 -1.211620 32 1 0 -1.525268 -2.012116 1.017894 33 1 0 -0.377230 1.029855 1.187186 34 1 0 -1.850596 0.392119 1.954379 35 1 0 -0.146632 -2.086578 -1.711568 36 1 0 -1.792519 -2.664869 -1.377623 37 1 0 -0.401242 -3.472223 -0.633109 38 1 0 -1.066721 1.250768 -1.305428 39 1 0 -2.801722 0.106005 -2.519874 40 1 0 -5.983994 -1.469804 0.928924 41 1 0 -5.197449 -0.269370 -3.123674 42 1 0 -3.552934 2.246190 2.319350 43 1 0 3.084808 -1.343954 3.196545 44 1 0 -2.712740 4.514232 -1.073062 45 1 0 5.075788 -0.778099 2.323865 46 1 0 3.135945 -0.261041 -1.475324 47 1 0 7.215838 -0.104365 1.335081 48 1 0 5.296859 0.419052 -2.483125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596160 4.267136 6.292371 0.000000 5 N 5.057242 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332323 8.711819 3.122598 4.813949 7 N 5.913730 4.733486 6.521546 2.773188 1.349557 8 N 7.137436 4.961897 6.344059 4.780264 2.187891 9 N 9.346041 12.853864 15.787938 9.554038 11.120669 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655168 2.960624 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080569 6.375379 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016250 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254207 9.968309 4.388138 5.656512 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939138 3.807055 6.069668 4.200000 1.340823 22 C 1.710497 6.002159 10.143502 5.124929 5.859978 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635123 11.128236 5.189163 6.620537 25 C 7.055235 5.363242 6.576584 4.013969 2.087977 26 C 4.698415 8.709030 12.423463 6.536485 7.700234 27 C 4.972846 8.081575 11.081772 4.941161 6.764514 28 C 6.072905 9.988336 13.529933 7.465461 8.732932 29 C 6.289797 9.444332 12.303564 6.110477 7.916694 30 C 6.761410 10.323742 13.480315 7.286293 8.834055 31 C 8.185730 11.715209 14.740765 8.513615 10.076361 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258654 3.891407 7.434633 2.590971 2.072421 34 H 3.393652 2.307538 6.344913 3.353597 2.058699 35 H 4.382884 4.941025 6.928901 2.531850 5.190739 36 H 4.786458 3.888447 5.438716 3.106316 5.164701 37 H 3.829682 4.586413 7.060099 3.847275 5.932811 38 H 5.193039 4.597711 6.379710 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324101 3.846760 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442256 42 H 5.844796 3.434045 6.098082 4.874762 2.130481 43 H 2.445334 6.812475 11.102949 6.169346 6.683881 44 H 7.989668 6.364160 7.067374 4.607779 3.129213 45 H 4.428914 8.667996 12.652659 7.015461 7.899750 46 H 4.904781 7.478032 10.168782 4.045798 6.162104 47 H 6.771400 10.836541 14.517374 8.493476 9.611023 48 H 7.113951 9.933451 12.431679 6.285127 8.261712 6 7 8 9 10 6 N 0.000000 7 N 5.093876 0.000000 8 N 6.965382 2.252685 0.000000 9 N 7.608587 10.732720 12.733400 0.000000 10 C 3.231034 2.969148 4.488065 10.390984 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587406 2.425713 3.605246 10.452487 1.545800 13 C 4.669499 3.409313 4.386260 11.830004 1.533406 14 C 3.018692 5.376511 7.009951 10.085411 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519619 4.296036 4.660129 12.929229 2.574570 17 C 5.495453 3.688780 4.700504 12.221543 2.546877 18 C 1.376538 5.988218 7.756353 6.861724 4.435860 19 C 6.849063 5.215027 5.202918 14.224246 3.864196 20 C 6.830160 4.713697 5.236718 13.573417 3.841978 21 C 6.059535 2.196954 1.323589 12.315340 3.594885 22 C 2.313969 6.459827 7.932388 7.769689 4.804961 23 C 7.391216 5.364011 5.450421 14.494107 4.329288 24 C 2.453236 6.715203 8.616286 5.392293 5.549716 25 C 6.403336 1.322766 1.352570 11.779448 4.116815 26 C 3.743584 7.843492 9.628985 4.830630 6.819528 27 C 2.828323 6.593605 8.676942 4.831219 5.637043 28 C 4.877516 8.717825 10.571912 3.509222 7.924437 29 C 4.213423 7.607575 9.708966 3.509459 6.928459 30 C 5.069993 8.616275 10.612935 2.590976 7.976498 31 C 6.464283 9.754691 11.758557 1.162664 9.295757 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973516 2.730991 4.162071 9.481195 2.159816 34 H 4.068066 3.300852 3.916560 11.132537 2.193591 35 H 2.788842 5.287423 7.161708 9.302583 2.828847 36 H 4.057092 5.499166 6.959213 11.051063 2.764492 37 H 3.250406 6.381110 7.969323 10.119501 3.498868 38 H 3.788998 1.921083 4.050875 9.739646 1.932029 39 H 5.268676 3.537900 4.939556 11.520560 2.709161 40 H 7.581048 6.051620 5.758117 15.063366 4.726865 41 H 7.571777 5.289399 5.822705 13.982358 4.712032 42 H 6.410633 3.226026 2.152659 12.919589 4.004138 43 H 3.358020 7.318688 8.674551 7.741225 5.824121 44 H 7.106055 2.102384 2.149528 11.945212 4.950610 45 H 4.108467 8.207089 9.827637 5.631446 7.095061 46 H 2.446467 5.910962 8.072755 5.650422 4.878950 47 H 5.844312 9.637589 11.410523 3.492106 8.893777 48 H 4.842074 7.792378 9.957020 3.492742 7.270008 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486574 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450077 5.905614 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832645 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431427 22 C 3.910861 4.571910 6.187063 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174550 6.526060 24 C 4.938479 5.579402 7.045110 5.325974 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680358 8.326399 6.619378 4.728362 27 C 5.218734 5.879396 7.078518 5.346623 4.120672 28 C 7.360457 7.819885 9.434200 7.689472 5.975600 29 C 6.581109 7.145139 8.348384 6.620414 5.505803 30 C 7.542310 8.028153 9.449009 7.694515 6.305354 31 C 8.916468 9.353543 10.749545 8.998830 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089947 2.829964 4.230686 3.124620 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781573 3.745987 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145077 5.084906 3.426300 5.607267 6.464682 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919306 6.387187 5.615916 43 H 4.944806 5.449407 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275200 6.979241 45 H 6.356976 6.821689 8.582011 6.943408 4.859582 46 H 4.565265 5.319899 6.249211 4.562514 3.713308 47 H 8.300212 8.702469 10.410432 8.674013 6.872180 48 H 7.043974 7.603613 8.609297 6.935457 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286218 6.826599 4.501886 4.967786 22 C 6.654423 7.289133 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797269 1.469653 9.267138 9.165166 25 C 4.877487 4.314639 7.252743 5.542819 5.040403 26 C 9.117262 9.143810 2.509709 10.483638 10.510457 27 C 8.134063 7.595427 2.481104 9.431162 8.962638 28 C 10.316561 10.141579 3.778455 11.674559 11.520312 29 C 9.455119 8.764237 3.760558 10.735248 10.121032 30 C 10.473489 9.976802 4.270777 11.794312 11.348969 31 C 11.820098 11.195747 5.699069 13.126217 12.557836 32 H 2.736682 3.856283 4.305576 3.967597 4.823017 33 H 4.135622 4.487363 3.629008 5.466149 5.742806 34 H 2.891524 4.123744 4.787542 4.167547 5.117436 35 H 4.547957 3.839391 4.089615 5.566175 4.988428 36 H 3.346867 3.002573 5.342232 4.128439 3.842500 37 H 4.527263 4.630622 4.294418 5.488912 5.574104 38 H 4.015298 2.893612 4.928910 5.068975 4.213254 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650608 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676854 4.781633 7.099870 4.361802 5.342947 43 H 7.572990 8.328511 2.219779 8.915402 9.581953 44 H 5.763336 4.862447 7.957137 6.323671 5.493018 45 H 9.229153 9.525490 2.744169 10.600332 10.868304 46 H 7.384925 6.650369 2.668780 8.634345 8.002548 47 H 11.240527 11.164843 4.653910 12.608441 12.543370 48 H 9.804624 8.857499 4.628133 11.028437 10.178953 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039603 8.845011 0.000000 24 C 7.829638 2.537068 9.800785 0.000000 25 C 2.089270 7.654278 5.589882 7.957334 0.000000 26 C 8.832658 3.023196 11.093402 1.402932 9.030874 27 C 8.047956 3.775624 9.772351 1.402361 7.829739 28 C 9.883704 4.406605 12.200199 2.424394 9.869745 29 C 9.186411 4.956929 11.007029 2.425275 8.778915 30 C 10.048912 5.215254 12.166251 2.801318 9.758960 31 C 11.281026 6.619915 13.437590 4.229629 10.842792 32 H 4.931905 4.210317 4.841202 5.685562 6.023754 33 H 3.201051 3.814159 6.125388 4.663089 3.870511 34 H 2.644231 4.596515 5.107455 6.057394 4.134354 35 H 6.395110 4.866669 5.723224 4.890117 6.515688 36 H 6.130186 5.780590 4.312064 6.390245 6.560777 37 H 6.992298 4.638645 5.929245 5.349213 7.579695 38 H 3.676265 5.656390 5.115771 5.627223 3.138912 39 H 4.673750 7.271880 3.372220 7.420031 4.258737 40 H 5.013411 8.508989 2.162167 9.982605 6.291855 41 H 5.752759 9.428336 2.144646 9.837153 5.505426 42 H 1.081205 6.933269 5.137673 8.217566 3.149054 43 H 7.602556 1.080620 9.816408 2.947109 8.460666 44 H 3.135041 8.473527 6.176474 8.521516 1.081467 45 H 8.943871 2.725096 11.329528 2.165031 9.367213 46 H 7.484420 4.041590 8.876820 2.146438 7.167107 47 H 10.711797 5.065639 13.185143 3.407462 10.755983 48 H 9.546944 5.899340 11.167869 3.408633 8.921536 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137020 8.074143 7.515976 8.388974 33 H 5.702512 5.026016 6.817209 6.260356 7.062915 34 H 7.053624 6.556016 8.283112 7.862504 8.645892 35 H 6.244960 4.653525 7.180727 5.842711 7.012852 36 H 7.699544 6.337441 8.754579 7.578597 8.706218 37 H 6.537528 5.502369 7.626164 6.755817 7.725573 38 H 6.922922 5.327627 7.787139 6.403553 7.564792 39 H 8.795934 7.039954 9.685879 8.116393 9.387824 40 H 11.140767 10.254022 12.380398 11.585553 12.589352 41 H 11.208733 9.502860 12.145386 10.583465 11.865329 42 H 9.153942 8.592565 10.284712 9.786755 10.578047 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592714 8.247063 10.320201 9.076852 10.086888 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383260 3.255801 0.000000 34 H 10.010138 2.600613 1.779354 0.000000 35 H 8.253080 3.058782 4.262406 4.742004 0.000000 36 H 9.983796 2.497201 4.715111 4.522254 1.776199 37 H 9.031811 2.474098 4.856208 4.871228 1.774236 38 H 8.735656 4.031688 2.595636 3.460937 3.485598 39 H 10.538128 4.316431 4.524815 4.583169 3.536987 40 H 13.947923 4.492467 6.144168 4.647935 6.436413 41 H 13.011156 5.802987 6.595909 6.117647 5.550409 42 H 11.856014 4.892687 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653837 5.377280 5.923113 44 H 11.074945 6.955244 4.764894 5.186570 7.110787 45 H 4.579412 6.841221 5.856290 7.034254 6.728336 46 H 4.595253 5.568600 4.593231 6.087288 3.763470 47 H 2.674678 8.952490 7.678738 9.101113 8.210798 48 H 2.674657 8.044199 6.785245 8.412983 6.041943 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816796 0.000000 39 H 3.162431 4.703818 2.407403 0.000000 40 H 4.931207 6.133250 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394151 7.165921 4.506788 5.344418 4.653166 43 H 6.815875 5.598957 6.650981 8.332530 9.348856 44 H 7.244243 8.325867 3.662454 4.640436 7.107584 45 H 8.027114 6.782320 7.417445 9.289704 11.168845 46 H 5.484313 4.851052 4.469545 6.040008 9.508670 47 H 9.750151 8.557812 8.798265 10.735756 13.276482 48 H 7.809737 7.143734 6.524866 8.104712 11.935976 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473570 7.597251 0.000000 44 H 5.767290 4.166342 9.282212 0.000000 45 H 11.639325 9.143369 2.246278 10.010447 0.000000 46 H 8.494856 8.088687 4.796006 7.561228 4.296996 47 H 13.190808 11.066181 4.697558 11.211925 2.451821 48 H 10.536352 10.233330 6.345079 9.105627 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760335 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871566116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2324 1681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2875 1261. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000460 -0.000002904 -0.000001898 2 9 0.000000314 -0.000002239 -0.000000673 3 9 -0.000000110 0.000001162 -0.000000190 4 8 -0.000000185 0.000001342 0.000000582 5 7 -0.000000124 -0.000000882 0.000002689 6 7 0.000000148 -0.000000170 -0.000001275 7 7 -0.000000224 0.000000304 0.000003474 8 7 -0.000000238 -0.000001161 0.000004965 9 7 -0.000000320 0.000002447 -0.000000012 10 6 -0.000000020 0.000000050 0.000000071 11 6 0.000000134 -0.000000391 -0.000001594 12 6 0.000000092 -0.000001312 0.000001230 13 6 -0.000000014 0.000000325 -0.000000001 14 6 0.000000037 0.000001006 -0.000002637 15 6 0.000000208 -0.000000973 -0.000001520 16 6 0.000000108 -0.000000799 -0.000000418 17 6 -0.000000241 0.000001774 0.000000309 18 6 0.000000204 -0.000001044 -0.000001369 19 6 0.000000066 -0.000000571 -0.000000477 20 6 -0.000000246 0.000002076 0.000000267 21 6 0.000000012 -0.000001898 0.000003606 22 6 0.000000376 -0.000002543 -0.000001710 23 6 -0.000000108 0.000000889 -0.000000111 24 6 0.000000084 -0.000000307 -0.000001101 25 6 -0.000000144 0.000000081 0.000004635 26 6 0.000000174 -0.000001133 -0.000001149 27 6 -0.000000118 0.000001222 -0.000000666 28 6 0.000000094 -0.000000446 -0.000000797 29 6 -0.000000307 0.000001943 -0.000000472 30 6 -0.000000153 0.000001120 -0.000000536 31 6 -0.000000031 0.000001931 -0.000000333 32 1 0.000000264 -0.000001277 -0.000001977 33 1 0.000000086 -0.000001402 0.000001333 34 1 0.000000239 -0.000002375 0.000000797 35 1 -0.000000101 0.000001920 -0.000002249 36 1 -0.000000010 0.000001433 -0.000002688 37 1 0.000000140 0.000000674 -0.000003800 38 1 -0.000000271 0.000001397 0.000001691 39 1 -0.000000363 0.000002669 0.000000613 40 1 0.000000223 -0.000001481 -0.000000761 41 1 -0.000000408 0.000003200 0.000000504 42 1 0.000000176 -0.000002880 0.000003105 43 1 0.000000495 -0.000003466 -0.000001857 44 1 -0.000000457 0.000001056 0.000005613 45 1 0.000000379 -0.000002327 -0.000001480 46 1 -0.000000173 0.000001861 -0.000000613 47 1 0.000000210 -0.000001061 -0.000000977 48 1 -0.000000356 0.000003161 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 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 0.000000169 RMS 0.000000027 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 74 107 DE= 5.00D-12 DEPred=-7.45D-12 R=-6.71D-01 Trust test=-6.71D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00048 0.00200 0.00289 0.00335 0.00461 Eigenvalues --- 0.00528 0.01001 0.01243 0.01476 0.01542 Eigenvalues --- 0.01644 0.01796 0.01920 0.01940 0.02071 Eigenvalues --- 0.02106 0.02134 0.02152 0.02171 0.02195 Eigenvalues --- 0.02199 0.02208 0.02225 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02339 0.02477 Eigenvalues --- 0.02520 0.02929 0.03093 0.03793 0.04782 Eigenvalues --- 0.04909 0.04997 0.05419 0.05516 0.05627 Eigenvalues --- 0.05715 0.05907 0.06447 0.06714 0.07175 Eigenvalues --- 0.07389 0.08172 0.09235 0.09282 0.12127 Eigenvalues --- 0.12797 0.14322 0.14848 0.15382 0.15955 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16018 Eigenvalues --- 0.16053 0.16136 0.16185 0.16663 0.16908 Eigenvalues --- 0.17758 0.18354 0.20198 0.21515 0.21685 Eigenvalues --- 0.22442 0.22782 0.23292 0.23666 0.24063 Eigenvalues --- 0.24206 0.24416 0.24631 0.24910 0.25005 Eigenvalues --- 0.25006 0.25393 0.26045 0.26638 0.26937 Eigenvalues --- 0.28157 0.28503 0.29456 0.30611 0.31326 Eigenvalues --- 0.32413 0.33318 0.34016 0.34422 0.34510 Eigenvalues --- 0.34529 0.34579 0.34857 0.35332 0.35369 Eigenvalues --- 0.35407 0.35461 0.35476 0.35542 0.35576 Eigenvalues --- 0.35671 0.35843 0.35945 0.36149 0.36654 Eigenvalues --- 0.36864 0.41242 0.42224 0.42439 0.42679 Eigenvalues --- 0.43026 0.43921 0.45248 0.45627 0.46306 Eigenvalues --- 0.46617 0.47072 0.47599 0.47674 0.47806 Eigenvalues --- 0.48591 0.48994 0.50239 0.50579 0.52623 Eigenvalues --- 0.53225 0.54616 0.56031 0.57515 0.61733 Eigenvalues --- 0.63799 0.65863 1.26912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.04305996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57742 0.42258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 -0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05656 0.00000 -0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 0.00000 2.07752 A47 2.20519 0.00000 -0.00000 0.00000 0.00000 2.20519 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12404 0.00000 -0.00000 0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 -0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 -0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 0.00000 2.00195 A67 2.12297 0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 -0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 -0.00000 0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 -0.00000 -0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 -0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D5 -2.81059 0.00000 0.00000 -0.00000 0.00000 -2.81059 D6 -0.73055 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11932 -0.00000 -0.00000 0.00000 -0.00000 -3.11932 D90 0.02252 -0.00000 -0.00000 0.00000 -0.00000 0.02251 D91 0.02109 -0.00000 -0.00000 0.00000 -0.00000 0.02109 D92 -3.12026 -0.00000 -0.00000 0.00000 -0.00000 -3.12027 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D104 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.025795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701235 2.561147 2 9 0 -3.564276 -1.136551 1.728034 3 9 0 -6.998697 -1.092973 -1.444083 4 8 0 -0.864833 0.296935 -1.249647 5 7 0 -2.136032 2.031918 0.742844 6 7 0 1.551059 -1.019858 0.226887 7 7 0 -1.834009 2.740201 -0.365498 8 7 0 -3.515848 3.729763 0.760012 9 7 0 8.659851 0.910550 -1.678158 10 6 0 -1.554993 -0.206812 -0.135052 11 6 0 -0.884040 -1.560001 0.255006 12 6 0 -1.434368 0.798750 1.032764 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801518 -2.504272 -0.945453 15 6 0 0.479773 -1.381615 0.865125 16 6 0 -3.962329 -0.899196 0.459714 17 6 0 -3.507836 -0.231897 -1.769788 18 6 0 2.651015 -0.965474 1.052717 19 6 0 -5.296968 -1.122625 0.166485 20 6 0 -4.838913 -0.442221 -2.115265 21 6 0 -3.140284 2.632366 1.397631 22 6 0 2.402194 -1.304155 2.359772 23 6 0 -5.712394 -0.884577 -1.134747 24 6 0 3.947892 -0.566656 0.487973 25 6 0 -2.691339 3.746104 -0.312072 26 6 0 5.110711 -0.517426 1.271329 27 6 0 4.034014 -0.224333 -0.869235 28 6 0 6.322858 -0.138567 0.720270 29 6 0 5.241300 0.156042 -1.432120 30 6 0 6.395152 0.201121 -0.638445 31 6 0 7.643580 0.592224 -1.211628 32 1 0 -1.525265 -2.012113 1.017895 33 1 0 -0.377238 1.029860 1.187195 34 1 0 -1.850604 0.392118 1.954383 35 1 0 -0.146629 -2.086568 -1.711568 36 1 0 -1.792515 -2.664864 -1.377623 37 1 0 -0.401235 -3.472215 -0.633110 38 1 0 -1.066723 1.250778 -1.305420 39 1 0 -2.801719 0.106014 -2.519872 40 1 0 -5.983994 -1.469817 0.928913 41 1 0 -5.197443 -0.269367 -3.123678 42 1 0 -3.552951 2.246180 2.319353 43 1 0 3.084808 -1.343937 3.196548 44 1 0 -2.712753 4.514236 -1.073049 45 1 0 5.075789 -0.778082 2.323867 46 1 0 3.135951 -0.261057 -1.475329 47 1 0 7.215841 -0.104360 1.335079 48 1 0 5.296867 0.419024 -2.483134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596155 4.267136 6.292371 0.000000 5 N 5.057235 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332327 8.711819 3.122599 4.813957 7 N 5.913722 4.733488 6.521547 2.773188 1.349557 8 N 7.137429 4.961897 6.344057 4.780264 2.187891 9 N 9.346041 12.853873 15.787939 9.554044 11.120693 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655162 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917953 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249057 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254212 9.968310 4.388137 5.656518 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939131 3.807055 6.069665 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124925 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635129 11.128236 5.189165 6.620549 25 C 7.055227 5.363242 6.576583 4.013969 2.087977 26 C 4.698415 8.709035 12.423464 6.536484 7.700243 27 C 4.972846 8.081581 11.081773 4.941167 6.764535 28 C 6.072906 9.988342 13.529934 7.465462 8.732945 29 C 6.289797 9.444339 12.303565 6.110484 7.916718 30 C 6.761411 10.323749 13.480316 7.286297 8.834075 31 C 8.185730 11.715217 14.740766 8.513621 10.076383 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258645 3.891408 7.434633 2.590971 2.072421 34 H 3.393647 2.307538 6.344913 3.353597 2.058699 35 H 4.382887 4.941022 6.928896 2.531851 5.190740 36 H 4.786461 3.888442 5.438712 3.106319 5.164701 37 H 3.829688 4.586410 7.060097 3.847276 5.932811 38 H 5.193033 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846759 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442255 42 H 5.844791 3.434043 6.098078 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169341 6.683879 44 H 7.989660 6.364161 7.067374 4.607779 3.129213 45 H 4.428914 8.668001 12.652660 7.015458 7.899753 46 H 4.904781 7.478039 10.168783 4.045808 6.162129 47 H 6.771400 10.836548 14.517375 8.493477 9.611034 48 H 7.113951 9.933459 12.431679 6.285137 8.261740 6 7 8 9 10 6 N 0.000000 7 N 5.093883 0.000000 8 N 6.965391 2.252685 0.000000 9 N 7.608587 10.732744 12.733432 0.000000 10 C 3.231037 2.969149 4.488064 10.390992 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587415 2.425713 3.605245 10.452505 1.545800 13 C 4.669501 3.409314 4.386258 11.830009 1.533406 14 C 3.018689 5.376512 7.009949 10.085404 2.550058 15 C 1.298410 4.884403 6.488623 8.867693 2.553583 16 C 5.519621 4.296037 4.660128 12.929235 2.574570 17 C 5.495453 3.688780 4.700501 12.221545 2.546878 18 C 1.376538 5.988222 7.756361 6.861724 4.435862 19 C 6.849064 5.215028 5.202916 14.224251 3.864196 20 C 6.830159 4.713698 5.236714 13.573418 3.841978 21 C 6.059544 2.196954 1.323589 12.315369 3.594885 22 C 2.313969 6.459824 7.932388 7.769689 4.804959 23 C 7.391217 5.364013 5.450419 14.494109 4.329288 24 C 2.453236 6.715213 8.616301 5.392293 5.549720 25 C 6.403344 1.322766 1.352570 11.779477 4.116815 26 C 3.743584 7.843498 9.628997 4.830630 6.819531 27 C 2.828323 6.593626 8.676966 4.831220 5.637050 28 C 4.877516 8.717836 10.571929 3.509222 7.924441 29 C 4.213423 7.607599 9.708995 3.509459 6.928467 30 C 5.069993 8.616294 10.612960 2.590976 7.976504 31 C 6.464283 9.754713 11.758586 1.162664 9.295764 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973527 2.730990 4.162071 9.481216 2.159816 34 H 4.068074 3.300852 3.916560 11.132555 2.193591 35 H 2.788839 5.287424 7.161707 9.302576 2.828847 36 H 4.057090 5.499168 6.959211 11.051056 2.764492 37 H 3.250400 6.381111 7.969322 10.119488 3.498868 38 H 3.789002 1.921084 4.050875 9.739658 1.932029 39 H 5.268676 3.537900 4.939553 11.520562 2.709161 40 H 7.581050 6.051622 5.758116 15.063371 4.726865 41 H 7.571777 5.289400 5.822702 13.982358 4.712032 42 H 6.410642 3.226026 2.152659 12.919618 4.004137 43 H 3.358020 7.318683 8.674549 7.741226 5.824119 44 H 7.106062 2.102384 2.149528 11.945242 4.950610 45 H 4.108467 8.207089 9.827641 5.631446 7.095062 46 H 2.446467 5.910988 8.072783 5.650422 4.878959 47 H 5.844313 9.637597 11.410537 3.492106 8.893780 48 H 4.842074 7.792409 9.957055 3.492742 7.270017 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896137 2.530894 3.609395 6.111048 5.431429 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069576 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579413 7.045113 5.325970 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680366 8.326401 6.619376 4.728362 27 C 5.218734 5.879413 7.078522 5.346616 4.120672 28 C 7.360457 7.819895 9.434203 7.689468 5.975600 29 C 6.581109 7.145158 8.348389 6.620406 5.505803 30 C 7.542310 8.028168 9.449013 7.694509 6.305354 31 C 8.916468 9.353560 10.749550 8.998824 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124623 35 H 2.165285 4.185055 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919303 6.387185 5.615919 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821692 8.582011 6.943409 4.859583 46 H 4.565265 5.319919 6.249217 4.562504 3.713308 47 H 8.300213 8.702478 10.410435 8.674010 6.872180 48 H 7.043974 7.603634 8.609303 6.935447 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286215 6.826607 4.501885 4.967783 22 C 6.654424 7.289132 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917258 7.797270 1.469653 9.267140 9.165166 25 C 4.877488 4.314638 7.252749 5.542819 5.040402 26 C 9.117265 9.143810 2.509710 10.483641 10.510456 27 C 8.134067 7.595429 2.481104 9.431165 8.962639 28 C 10.316565 10.141579 3.778455 11.674562 11.520312 29 C 9.455124 8.764240 3.760558 10.735252 10.121033 30 C 10.473494 9.976803 4.270777 11.794316 11.348969 31 C 11.820104 11.195749 5.699069 13.126222 12.557837 32 H 2.736683 3.856285 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466150 5.742806 34 H 2.891524 4.123744 4.787549 4.167548 5.117436 35 H 4.547954 3.839388 4.089613 5.566171 4.988424 36 H 3.346862 3.002573 5.342231 4.128433 3.842499 37 H 4.527260 4.630622 4.294414 5.488910 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781629 7.099879 4.361799 5.342943 43 H 7.572991 8.328510 2.219779 8.915404 9.581952 44 H 5.763337 4.862447 7.957142 6.323671 5.493018 45 H 9.229156 9.525489 2.744169 10.600335 10.868303 46 H 7.384930 6.650373 2.668779 8.634348 8.002549 47 H 11.240530 11.164843 4.653911 12.608445 12.543370 48 H 9.804630 8.857502 4.628133 11.028441 10.178954 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039601 8.845012 0.000000 24 C 7.829652 2.537068 9.800786 0.000000 25 C 2.089270 7.654276 5.589882 7.957346 0.000000 26 C 8.832670 3.023196 11.093403 1.402932 9.030882 27 C 8.047979 3.775624 9.772353 1.402361 7.829762 28 C 9.883721 4.406605 12.200200 2.424394 9.869759 29 C 9.186437 4.956929 11.007031 2.425275 8.778942 30 C 10.048935 5.215254 12.166253 2.801318 9.758983 31 C 11.281052 6.619915 13.437592 4.229629 10.842819 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201052 3.814158 6.125388 4.663102 3.870510 34 H 2.644231 4.596517 5.107455 6.057405 4.134354 35 H 6.395109 4.866670 5.723219 4.890114 6.515689 36 H 6.130184 5.780590 4.312060 6.390242 6.560777 37 H 6.992296 4.638647 5.929243 5.349206 7.579695 38 H 3.676265 5.656385 5.115772 5.627227 3.138912 39 H 4.673747 7.271878 3.372220 7.420031 4.258735 40 H 5.013410 8.508992 2.162167 9.982609 6.291856 41 H 5.752755 9.428335 2.144646 9.837152 5.505424 42 H 1.081205 6.933272 5.137669 8.217581 3.149054 43 H 7.602556 1.080620 9.816409 2.947110 8.460662 44 H 3.135041 8.473524 6.176474 8.521528 1.081467 45 H 8.943876 2.725097 11.329529 2.165031 9.367215 46 H 7.484445 4.041590 8.876822 2.146438 7.167135 47 H 10.711812 5.065640 13.185145 3.407463 10.755994 48 H 9.546975 5.899341 11.167871 3.408633 8.921570 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702521 5.026037 6.817222 6.260379 7.062934 34 H 7.053632 6.556032 8.283123 7.862522 8.645908 35 H 6.244959 4.653517 7.180725 5.842703 7.012846 36 H 7.699543 6.337435 8.754576 7.578590 8.706212 37 H 6.537524 5.502356 7.626157 6.755803 7.725561 38 H 6.922924 5.327638 7.787143 6.403567 7.564801 39 H 8.795932 7.039956 9.685878 8.116395 9.387824 40 H 11.140770 10.254026 12.380402 11.585557 12.589356 41 H 11.208732 9.502860 12.145385 10.583464 11.865328 42 H 9.153956 8.592588 10.284730 9.786781 10.578071 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592722 8.247087 10.320214 9.076880 10.086911 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383281 3.255800 0.000000 34 H 10.010155 2.600612 1.779354 0.000000 35 H 8.253074 3.058782 4.262409 4.742005 0.000000 36 H 9.983790 2.497201 4.715112 4.522253 1.776199 37 H 9.031799 2.474098 4.856209 4.871228 1.774236 38 H 8.735667 4.031688 2.595636 3.460936 3.485600 39 H 10.538130 4.316433 4.524815 4.583169 3.536986 40 H 13.947928 4.492467 6.144169 4.647935 6.436408 41 H 13.011155 5.802990 6.595908 6.117647 5.550405 42 H 11.856041 4.892685 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653834 5.377281 5.923115 44 H 11.074972 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856293 7.034259 6.728337 46 H 4.595253 5.568599 4.593256 6.087306 3.763460 47 H 2.674679 8.952489 7.678748 9.101124 8.210797 48 H 2.674657 8.044198 6.785271 8.413003 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931201 6.133247 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394147 7.165919 4.506787 5.344414 4.653163 43 H 6.815876 5.598959 6.650975 8.332527 9.348860 44 H 7.244244 8.325867 3.662454 4.640435 7.107585 45 H 8.027114 6.782320 7.417442 9.289702 11.168849 46 H 5.484305 4.851036 4.469562 6.040011 9.508673 47 H 9.750149 8.557807 8.798267 10.735754 13.276486 48 H 7.809728 7.143717 6.524884 8.104716 11.935979 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473569 7.597253 0.000000 44 H 5.767289 4.166342 9.282207 0.000000 45 H 11.639323 9.143376 2.246279 10.010447 0.000000 46 H 8.494856 8.088712 4.796006 7.561256 4.296996 47 H 13.190806 11.066197 4.697558 11.211935 2.451821 48 H 10.536352 10.233360 6.345079 9.105663 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868426693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000487 -0.000002907 -0.000001927 2 9 0.000000327 -0.000002234 -0.000000643 3 9 -0.000000125 0.000001172 -0.000000189 4 8 -0.000000215 0.000001375 0.000000564 5 7 -0.000000191 -0.000000761 0.000002657 6 7 0.000000119 -0.000000144 -0.000001307 7 7 -0.000000343 0.000000269 0.000003556 8 7 -0.000000373 -0.000001062 0.000005119 9 7 -0.000000249 0.000002490 -0.000000043 10 6 -0.000000027 0.000000039 0.000000122 11 6 0.000000087 -0.000000355 -0.000001608 12 6 0.000000073 -0.000001301 0.000001245 13 6 -0.000000027 0.000000313 -0.000000022 14 6 0.000000036 0.000001013 -0.000002647 15 6 0.000000199 -0.000000986 -0.000001509 16 6 0.000000119 -0.000000784 -0.000000496 17 6 -0.000000198 0.000001756 0.000000367 18 6 0.000000186 -0.000001065 -0.000001333 19 6 0.000000054 -0.000000558 -0.000000475 20 6 -0.000000253 0.000002070 0.000000261 21 6 0.000000167 -0.000002090 0.000003629 22 6 0.000000382 -0.000002569 -0.000001683 23 6 -0.000000098 0.000000888 -0.000000096 24 6 0.000000102 -0.000000311 -0.000001119 25 6 0.000000082 -0.000000010 0.000004421 26 6 0.000000204 -0.000001148 -0.000001147 27 6 -0.000000065 0.000001254 -0.000000720 28 6 0.000000138 -0.000000391 -0.000001013 29 6 -0.000000134 0.000001967 -0.000000353 30 6 -0.000000042 0.000001172 -0.000000610 31 6 -0.000000419 0.000001795 -0.000000146 32 1 0.000000270 -0.000001293 -0.000001970 33 1 0.000000073 -0.000001412 0.000001333 34 1 0.000000253 -0.000002367 0.000000787 35 1 -0.000000102 0.000001917 -0.000002245 36 1 -0.000000004 0.000001434 -0.000002686 37 1 0.000000144 0.000000670 -0.000003799 38 1 -0.000000243 0.000001378 0.000001669 39 1 -0.000000362 0.000002656 0.000000608 40 1 0.000000226 -0.000001469 -0.000000759 41 1 -0.000000410 0.000003197 0.000000496 42 1 0.000000170 -0.000002846 0.000003096 43 1 0.000000525 -0.000003468 -0.000001846 44 1 -0.000000492 0.000001094 0.000005602 45 1 0.000000353 -0.000002350 -0.000001459 46 1 -0.000000190 0.000001876 -0.000000606 47 1 0.000000172 -0.000001075 -0.000000980 48 1 -0.000000382 0.000003165 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005602 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 0.000000356 RMS 0.000000041 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 74 108 DE= 3.23D-11 DEPred=-3.03D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00053 0.00173 0.00266 0.00326 0.00459 Eigenvalues --- 0.00538 0.01002 0.01243 0.01473 0.01537 Eigenvalues --- 0.01643 0.01787 0.01908 0.01941 0.02071 Eigenvalues --- 0.02102 0.02134 0.02150 0.02171 0.02195 Eigenvalues --- 0.02199 0.02207 0.02223 0.02239 0.02254 Eigenvalues --- 0.02269 0.02277 0.02291 0.02342 0.02476 Eigenvalues --- 0.02519 0.02931 0.03057 0.03794 0.04781 Eigenvalues --- 0.04892 0.04999 0.05413 0.05510 0.05626 Eigenvalues --- 0.05710 0.05894 0.06410 0.06709 0.07174 Eigenvalues --- 0.07383 0.08174 0.09172 0.09250 0.12096 Eigenvalues --- 0.12733 0.14172 0.14568 0.15161 0.15948 Eigenvalues --- 0.15997 0.15999 0.16006 0.16011 0.16015 Eigenvalues --- 0.16047 0.16122 0.16178 0.16633 0.16915 Eigenvalues --- 0.17762 0.18350 0.20076 0.21497 0.21670 Eigenvalues --- 0.22441 0.22778 0.23292 0.23610 0.24055 Eigenvalues --- 0.24173 0.24364 0.24627 0.24896 0.25000 Eigenvalues --- 0.25010 0.25426 0.26051 0.26663 0.26911 Eigenvalues --- 0.28022 0.28453 0.29451 0.30542 0.31294 Eigenvalues --- 0.32392 0.33252 0.34001 0.34417 0.34502 Eigenvalues --- 0.34528 0.34553 0.34849 0.35323 0.35379 Eigenvalues --- 0.35408 0.35467 0.35477 0.35537 0.35575 Eigenvalues --- 0.35662 0.35844 0.35943 0.36102 0.36646 Eigenvalues --- 0.36678 0.41100 0.42150 0.42398 0.42581 Eigenvalues --- 0.42991 0.43626 0.45188 0.45618 0.46276 Eigenvalues --- 0.46556 0.47039 0.47605 0.47658 0.47776 Eigenvalues --- 0.48511 0.48999 0.49937 0.50475 0.52643 Eigenvalues --- 0.53164 0.54506 0.56035 0.57499 0.61612 Eigenvalues --- 0.63724 0.65711 1.26903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.99233875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47308 0.52692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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D116 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 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=-3.807841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701250 2.561143 2 9 0 -3.564274 -1.136543 1.728037 3 9 0 -6.998701 -1.092967 -1.444072 4 8 0 -0.864834 0.296927 -1.249653 5 7 0 -2.136024 2.031917 0.742837 6 7 0 1.551057 -1.019860 0.226886 7 7 0 -1.834004 2.740197 -0.365507 8 7 0 -3.515835 3.729767 0.760009 9 7 0 8.659845 0.910571 -1.678149 10 6 0 -1.554992 -0.206816 -0.135055 11 6 0 -0.884042 -1.560005 0.255003 12 6 0 -1.434362 0.798748 1.032758 13 6 0 -3.029967 -0.450544 -0.476198 14 6 0 -0.801522 -2.504277 -0.945454 15 6 0 0.479771 -1.381622 0.865122 16 6 0 -3.962329 -0.899191 0.459718 17 6 0 -3.507838 -0.231901 -1.769787 18 6 0 2.651013 -0.965480 1.052717 19 6 0 -5.296969 -1.122618 0.166492 20 6 0 -4.838917 -0.442223 -2.115261 21 6 0 -3.140271 2.632370 1.397629 22 6 0 2.402193 -1.304167 2.359770 23 6 0 -5.712397 -0.884573 -1.134740 24 6 0 3.947889 -0.566657 0.487975 25 6 0 -2.691331 3.746103 -0.312079 26 6 0 5.110708 -0.517428 1.271331 27 6 0 4.034011 -0.224327 -0.869232 28 6 0 6.322854 -0.138564 0.720273 29 6 0 5.241297 0.156053 -1.432115 30 6 0 6.395148 0.201131 -0.638439 31 6 0 7.643575 0.592240 -1.211620 32 1 0 -1.525268 -2.012116 1.017893 33 1 0 -0.377230 1.029856 1.187186 34 1 0 -1.850596 0.392119 1.954379 35 1 0 -0.146632 -2.086576 -1.711570 36 1 0 -1.792518 -2.664867 -1.377624 37 1 0 -0.401240 -3.472221 -0.633111 38 1 0 -1.066723 1.250771 -1.305428 39 1 0 -2.801722 0.106005 -2.519874 40 1 0 -5.983994 -1.469805 0.928923 41 1 0 -5.197449 -0.269371 -3.123674 42 1 0 -3.552934 2.246188 2.319354 43 1 0 3.084807 -1.343954 3.196545 44 1 0 -2.712746 4.514233 -1.073058 45 1 0 5.075787 -0.778090 2.323867 46 1 0 3.135948 -0.261050 -1.475326 47 1 0 7.215838 -0.104359 1.335083 48 1 0 5.296863 0.419041 -2.483128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596160 4.267136 6.292371 0.000000 5 N 5.057242 3.612431 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711820 3.122599 4.813950 7 N 5.913730 4.733484 6.521544 2.773188 1.349557 8 N 7.137434 4.961895 6.344060 4.780265 2.187891 9 N 9.346041 12.853866 15.787939 9.554040 11.120674 10 C 3.849524 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655168 2.960623 6.377707 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080570 6.375378 2.818385 5.020786 15 C 1.747005 4.142341 7.832193 3.016250 4.302277 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613355 3.610214 2.745118 3.649662 18 C 2.535363 6.254208 9.968309 4.388139 5.656513 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647120 21 C 5.939136 3.807053 6.069669 4.200001 1.340823 22 C 1.710497 6.002159 10.143501 5.124929 5.859978 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635124 11.128236 5.189165 6.620540 25 C 7.055234 5.363239 6.576582 4.013969 2.087977 26 C 4.698415 8.709030 12.423464 6.536485 7.700234 27 C 4.972846 8.081576 11.081774 4.941165 6.764521 28 C 6.072906 9.988336 13.529934 7.465462 8.732933 29 C 6.289797 9.444334 12.303566 6.110480 7.916701 30 C 6.761411 10.323743 13.480316 7.286295 8.834059 31 C 8.185730 11.715211 14.740767 8.513618 10.076366 32 H 2.767325 2.329910 6.071621 3.302971 4.099132 33 H 3.258654 3.891408 7.434633 2.590970 2.072421 34 H 3.393650 2.307538 6.344914 3.353597 2.058699 35 H 4.382884 4.941026 6.928901 2.531850 5.190740 36 H 4.786458 3.888448 5.438716 3.106316 5.164701 37 H 3.829682 4.586414 7.060099 3.847275 5.932811 38 H 5.193040 4.597710 6.379709 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846762 40 H 6.933485 2.569960 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754387 5.442257 42 H 5.844793 3.434043 6.098085 4.874763 2.130481 43 H 2.445334 6.812475 11.102948 6.169346 6.683881 44 H 7.989668 6.364158 7.067372 4.607780 3.129213 45 H 4.428914 8.667996 12.652659 7.015461 7.899748 46 H 4.904781 7.478034 10.168784 4.045803 6.162113 47 H 6.771400 10.836541 14.517375 8.493477 9.611023 48 H 7.113951 9.933453 12.431681 6.285131 8.261721 6 7 8 9 10 6 N 0.000000 7 N 5.093879 0.000000 8 N 6.965384 2.252685 0.000000 9 N 7.608587 10.732728 12.733407 0.000000 10 C 3.231035 2.969148 4.488065 10.390986 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587407 2.425713 3.605245 10.452490 1.545800 13 C 4.669500 3.409312 4.386260 11.830006 1.533406 14 C 3.018692 5.376511 7.009951 10.085410 2.550058 15 C 1.298410 4.884404 6.488622 8.867693 2.553584 16 C 5.519619 4.296034 4.660128 12.929230 2.574570 17 C 5.495453 3.688779 4.700505 12.221545 2.546877 18 C 1.376538 5.988220 7.756354 6.861724 4.435860 19 C 6.849063 5.215025 5.202917 14.224248 3.864197 20 C 6.830160 4.713697 5.236719 13.573419 3.841978 21 C 6.059536 2.196954 1.323589 12.315346 3.594886 22 C 2.313969 6.459829 7.932388 7.769689 4.804961 23 C 7.391217 5.364010 5.450421 14.494108 4.329288 24 C 2.453236 6.715207 8.616289 5.392293 5.549717 25 C 6.403338 1.322766 1.352570 11.779456 4.116815 26 C 3.743584 7.843494 9.628986 4.830630 6.819529 27 C 2.828323 6.593614 8.676950 4.831220 5.637045 28 C 4.877516 8.717828 10.571914 3.509222 7.924438 29 C 4.213423 7.607584 9.708975 3.509459 6.928462 30 C 5.069993 8.616281 10.612941 2.590976 7.976500 31 C 6.464283 9.754699 11.758564 1.162664 9.295759 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973517 2.730991 4.162071 9.481198 2.159816 34 H 4.068066 3.300852 3.916559 11.132539 2.193591 35 H 2.788842 5.287423 7.161709 9.302582 2.828847 36 H 4.057092 5.499166 6.959213 11.051062 2.764492 37 H 3.250405 6.381110 7.969323 10.119498 3.498868 38 H 3.789000 1.921084 4.050877 9.739650 1.932029 39 H 5.268677 3.537900 4.939559 11.520562 2.709161 40 H 7.581049 6.051618 5.758116 15.063368 4.726865 41 H 7.571778 5.289399 5.822708 13.982360 4.712032 42 H 6.410633 3.226026 2.152659 12.919593 4.004138 43 H 3.358020 7.318689 8.674550 7.741226 5.824121 44 H 7.106058 2.102384 2.149529 11.945223 4.950610 45 H 4.108467 8.207088 9.827634 5.631446 7.095061 46 H 2.446467 5.910974 8.072766 5.650422 4.878954 47 H 5.844312 9.637591 11.410523 3.492106 8.893777 48 H 4.842073 7.792390 9.957031 3.492742 7.270011 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450077 5.905614 4.275580 2.218706 19 C 4.435433 4.400205 2.450312 4.832645 5.824594 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431427 22 C 3.910861 4.571910 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174550 6.526060 24 C 4.938479 5.579404 7.045111 5.325974 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680358 8.326400 6.619378 4.728362 27 C 5.218734 5.879401 7.078520 5.346621 4.120672 28 C 7.360457 7.819885 9.434201 7.689472 5.975600 29 C 6.581109 7.145144 8.348386 6.620412 5.505803 30 C 7.542310 8.028155 9.449011 7.694514 6.305354 31 C 8.916468 9.353546 10.749547 8.998829 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124620 35 H 2.165285 4.185054 3.537848 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220059 2.409688 2.726981 3.781574 3.745988 39 H 3.762052 3.869207 2.130365 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607267 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919307 6.387187 5.615915 43 H 4.944806 5.449407 7.188719 5.797074 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821687 8.582010 6.943410 4.859583 46 H 4.565265 5.319905 6.249214 4.562510 3.713308 47 H 8.300213 8.702469 10.410433 8.674014 6.872180 48 H 7.043974 7.603619 8.609300 6.935454 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286220 6.826599 4.501886 4.967788 22 C 6.654423 7.289133 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797270 1.469653 9.267138 9.165167 25 C 4.877486 4.314639 7.252746 5.542817 5.040403 26 C 9.117262 9.143811 2.509710 10.483638 10.510457 27 C 8.134064 7.595430 2.481104 9.431163 8.962640 28 C 10.316562 10.141579 3.778455 11.674559 11.520313 29 C 9.455120 8.764240 3.760558 10.735250 10.121034 30 C 10.473490 9.976803 4.270777 11.794313 11.348970 31 C 11.820100 11.195749 5.699069 13.126219 12.557838 32 H 2.736682 3.856282 4.305576 3.967597 4.823016 33 H 4.135622 4.487363 3.629009 5.466150 5.742806 34 H 2.891524 4.123745 4.787542 4.167548 5.117437 35 H 4.547958 3.839390 4.089615 5.566175 4.988427 36 H 3.346867 3.002572 5.342232 4.128439 3.842499 37 H 4.527263 4.630622 4.294417 5.488913 5.574104 38 H 4.015297 2.893612 4.928912 5.068975 4.213254 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650608 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781636 7.099869 4.361803 5.342950 43 H 7.572989 8.328511 2.219779 8.915402 9.581952 44 H 5.763334 4.862447 7.957141 6.323668 5.493018 45 H 9.229153 9.525490 2.744169 10.600332 10.868303 46 H 7.384928 6.650372 2.668779 8.634348 8.002550 47 H 11.240527 11.164843 4.653911 12.608442 12.543371 48 H 9.804627 8.857502 4.628133 11.028439 10.178955 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039604 8.845011 0.000000 24 C 7.829640 2.537068 9.800786 0.000000 25 C 2.089270 7.654279 5.589881 7.957338 0.000000 26 C 8.832657 3.023196 11.093402 1.402932 9.030875 27 C 8.047962 3.775624 9.772353 1.402361 7.829748 28 C 9.883705 4.406605 12.200200 2.424394 9.869748 29 C 9.186418 4.956929 11.007031 2.425275 8.778925 30 C 10.048916 5.215254 12.166253 2.801318 9.758967 31 C 11.281030 6.619915 13.437592 4.229629 10.842800 32 H 4.931904 4.210317 4.841201 5.685562 6.023754 33 H 3.201051 3.814159 6.125388 4.663090 3.870511 34 H 2.644231 4.596514 5.107456 6.057394 4.134354 35 H 6.395110 4.866669 5.723223 4.890117 6.515689 36 H 6.130187 5.780590 4.312063 6.390244 6.560777 37 H 6.992298 4.638645 5.929244 5.349212 7.579695 38 H 3.676266 5.656391 5.115771 5.627226 3.138913 39 H 4.673753 7.271880 3.372220 7.420033 4.258738 40 H 5.013411 8.508988 2.162167 9.982606 6.291853 41 H 5.752761 9.428335 2.144646 9.837154 5.505426 42 H 1.081205 6.933267 5.137676 8.217566 3.149055 43 H 7.602555 1.080620 9.816408 2.947110 8.460667 44 H 3.135041 8.473529 6.176472 8.521522 1.081467 45 H 8.943867 2.725097 11.329528 2.165031 9.367212 46 H 7.484429 4.041590 8.876823 2.146438 7.167119 47 H 10.711796 5.065640 13.185144 3.407463 10.755984 48 H 9.546953 5.899340 11.167871 3.408633 8.921549 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388974 33 H 5.702512 5.026020 6.817210 6.260361 7.062918 34 H 7.053622 6.556019 8.283111 7.862507 8.645894 35 H 6.244961 4.653523 7.180728 5.842709 7.012852 36 H 7.699545 6.337440 8.754579 7.578596 8.706217 37 H 6.537528 5.502365 7.626163 6.755813 7.725570 38 H 6.922924 5.327633 7.787141 6.403559 7.564796 39 H 8.795935 7.039957 9.685880 8.116396 9.387826 40 H 11.140767 10.254024 12.380398 11.585554 12.589353 41 H 11.208733 9.502862 12.145387 10.583467 11.865330 42 H 9.153940 8.592570 10.284712 9.786760 10.578050 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592717 8.247074 10.320205 9.076864 10.086897 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383263 3.255801 0.000000 34 H 10.010139 2.600613 1.779354 0.000000 35 H 8.253080 3.058782 4.262406 4.742004 0.000000 36 H 9.983795 2.497201 4.715111 4.522255 1.776199 37 H 9.031809 2.474098 4.856208 4.871228 1.774236 38 H 8.735660 4.031688 2.595636 3.460937 3.485599 39 H 10.538131 4.316430 4.524816 4.583170 3.536987 40 H 13.947925 4.492467 6.144168 4.647935 6.436413 41 H 13.011158 5.802987 6.595909 6.117648 5.550408 42 H 11.856017 4.892686 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653837 5.377279 5.923114 44 H 11.074955 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856288 7.034251 6.728339 46 H 4.595253 5.568600 4.593238 6.087292 3.763467 47 H 2.674679 8.952490 7.678737 9.101112 8.210800 48 H 2.674657 8.044199 6.785251 8.412987 6.041941 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982990 4.816797 0.000000 39 H 3.162430 4.703817 2.407403 0.000000 40 H 4.931207 6.133250 6.047596 4.950175 0.000000 41 H 4.514493 6.282099 4.762326 2.498997 4.299214 42 H 6.394152 7.165921 4.506789 5.344420 4.653166 43 H 6.815874 5.598957 6.650982 8.332530 9.348856 44 H 7.244243 8.325867 3.662455 4.640438 7.107581 45 H 8.027116 6.782322 7.417445 9.289704 11.168845 46 H 5.484311 4.851046 4.469554 6.040012 9.508672 47 H 9.750152 8.557813 8.798266 10.735756 13.276482 48 H 7.809734 7.143729 6.524873 8.104716 11.935978 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473570 7.597249 0.000000 44 H 5.767290 4.166342 9.282214 0.000000 45 H 11.639324 9.143364 2.246279 10.010446 0.000000 46 H 8.494859 8.088695 4.796006 7.561241 4.296996 47 H 13.190809 11.066178 4.697558 11.211928 2.451821 48 H 10.536355 10.233337 6.345079 9.105643 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760335 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870389238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2459 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1621 754. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000002887 -0.000001957 2 9 0.000000300 -0.000002226 -0.000000744 3 9 -0.000000132 0.000001160 -0.000000196 4 8 -0.000000166 0.000001344 0.000000557 5 7 0.000000080 -0.000001211 0.000002756 6 7 0.000000070 -0.000000208 -0.000001239 7 7 -0.000000205 0.000000283 0.000003479 8 7 -0.000000053 -0.000001110 0.000004686 9 7 -0.000000328 0.000002449 -0.000000009 10 6 -0.000000005 0.000000029 0.000000080 11 6 0.000000159 -0.000000380 -0.000001523 12 6 0.000000091 -0.000001298 0.000001178 13 6 -0.000000051 0.000000328 0.000000021 14 6 0.000000034 0.000001001 -0.000002644 15 6 0.000000205 -0.000000961 -0.000001550 16 6 0.000000119 -0.000000821 -0.000000321 17 6 -0.000000245 0.000001776 0.000000293 18 6 0.000000214 -0.000001040 -0.000001361 19 6 0.000000120 -0.000000563 -0.000000437 20 6 -0.000000270 0.000002073 0.000000253 21 6 -0.000000034 -0.000001657 0.000003411 22 6 0.000000432 -0.000002538 -0.000001721 23 6 -0.000000098 0.000000899 -0.000000157 24 6 0.000000112 -0.000000323 -0.000001029 25 6 -0.000000500 0.000000248 0.000004921 26 6 0.000000170 -0.000001128 -0.000001201 27 6 -0.000000139 0.000001225 -0.000000670 28 6 0.000000072 -0.000000449 -0.000000836 29 6 -0.000000260 0.000001955 -0.000000467 30 6 -0.000000144 0.000001103 -0.000000476 31 6 -0.000000039 0.000001929 -0.000000330 32 1 0.000000264 -0.000001282 -0.000001987 33 1 0.000000101 -0.000001398 0.000001334 34 1 0.000000220 -0.000002382 0.000000819 35 1 -0.000000094 0.000001926 -0.000002257 36 1 -0.000000019 0.000001432 -0.000002695 37 1 0.000000138 0.000000678 -0.000003801 38 1 -0.000000275 0.000001401 0.000001690 39 1 -0.000000343 0.000002677 0.000000608 40 1 0.000000217 -0.000001482 -0.000000760 41 1 -0.000000408 0.000003200 0.000000509 42 1 0.000000145 -0.000002938 0.000003196 43 1 0.000000531 -0.000003465 -0.000001834 44 1 -0.000000433 0.000000980 0.000005656 45 1 0.000000356 -0.000002328 -0.000001472 46 1 -0.000000186 0.000001874 -0.000000620 47 1 0.000000193 -0.000001060 -0.000000995 48 1 -0.000000357 0.000003164 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 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 0.000000218 RMS 0.000000027 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 74 109 DE= -5.87D-11 DEPred=-3.81D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00191 0.00286 0.00334 0.00460 Eigenvalues --- 0.00546 0.01002 0.01242 0.01474 0.01536 Eigenvalues --- 0.01644 0.01794 0.01922 0.01943 0.02071 Eigenvalues --- 0.02104 0.02134 0.02151 0.02172 0.02196 Eigenvalues --- 0.02199 0.02208 0.02224 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02292 0.02342 0.02476 Eigenvalues --- 0.02520 0.02930 0.03096 0.03794 0.04780 Eigenvalues --- 0.04902 0.04996 0.05405 0.05507 0.05627 Eigenvalues --- 0.05715 0.05901 0.06440 0.06716 0.07184 Eigenvalues --- 0.07384 0.08170 0.09197 0.09256 0.12120 Eigenvalues --- 0.12764 0.14235 0.14773 0.15328 0.15941 Eigenvalues --- 0.15993 0.16000 0.16005 0.16011 0.16016 Eigenvalues --- 0.16047 0.16133 0.16175 0.16666 0.16920 Eigenvalues --- 0.17784 0.18353 0.20125 0.21501 0.21758 Eigenvalues --- 0.22444 0.22777 0.23295 0.23694 0.24059 Eigenvalues --- 0.24201 0.24413 0.24629 0.24920 0.25004 Eigenvalues --- 0.25013 0.25559 0.26099 0.26647 0.26921 Eigenvalues --- 0.28140 0.28457 0.29457 0.30647 0.31330 Eigenvalues --- 0.32416 0.33281 0.34000 0.34414 0.34506 Eigenvalues --- 0.34529 0.34568 0.34848 0.35333 0.35380 Eigenvalues --- 0.35408 0.35465 0.35479 0.35541 0.35577 Eigenvalues --- 0.35673 0.35864 0.35946 0.36145 0.36640 Eigenvalues --- 0.36849 0.41175 0.42172 0.42391 0.42648 Eigenvalues --- 0.43002 0.43805 0.45186 0.45635 0.46302 Eigenvalues --- 0.46622 0.47069 0.47606 0.47667 0.47801 Eigenvalues --- 0.48561 0.49025 0.50181 0.50554 0.52630 Eigenvalues --- 0.53163 0.54622 0.56042 0.57543 0.61674 Eigenvalues --- 0.63710 0.65814 1.26876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.46394880D-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: 0.65287 0.34713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 -0.00000 -0.00000 1.96969 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 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0.00000 0.00000 2.07367 A74 2.09912 -0.00000 -0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 -0.00000 0.00000 0.00000 2.09017 A79 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A80 2.09300 -0.00000 -0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12440 0.00000 -0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D5 -2.81059 0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 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-3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 0.00000 0.00000 0.00780 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 -0.00000 -0.00000 -0.00000 -0.92405 D31 1.24447 -0.00000 -0.00000 -0.00000 -0.00000 1.24447 D32 -2.99048 -0.00000 -0.00000 -0.00000 -0.00000 -2.99048 D33 -2.99458 -0.00000 -0.00000 -0.00000 -0.00000 -2.99458 D34 -0.82606 -0.00000 -0.00000 -0.00000 -0.00000 -0.82606 D35 1.22217 -0.00000 -0.00000 -0.00000 -0.00000 1.22217 D36 1.17256 0.00000 -0.00000 0.00000 -0.00000 1.17256 D37 -2.94211 -0.00000 -0.00000 -0.00000 -0.00000 -2.94211 D38 -0.89387 -0.00000 -0.00000 0.00000 -0.00000 -0.89387 D39 1.16667 -0.00000 -0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 -0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 -0.00000 -0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 -0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 0.00000 -0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 -0.00000 -0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 -0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 -0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 -0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 -0.00000 -0.00000 -0.00000 -3.09565 D49 0.04991 -0.00000 -0.00000 -0.00000 -0.00000 0.04991 D50 1.12691 -0.00000 -0.00000 -0.00000 -0.00000 1.12691 D51 -2.01072 -0.00000 -0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 -0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 -0.00000 -0.00000 0.00000 -0.00000 1.12691 D55 -0.97567 0.00000 -0.00000 0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 -0.00000 0.00000 -0.00000 -3.06440 D57 -1.06922 0.00000 -0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 -0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 -0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 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-0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11932 -0.00000 0.00000 -0.00000 0.00000 -3.11932 D90 0.02251 -0.00000 0.00000 -0.00000 0.00000 0.02251 D91 0.02109 -0.00000 0.00000 -0.00000 0.00000 0.02109 D92 -3.12027 -0.00000 -0.00000 -0.00000 -0.00000 -3.12027 D93 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.615355D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701246 2.561144 2 9 0 -3.564274 -1.136546 1.728036 3 9 0 -6.998700 -1.092968 -1.444075 4 8 0 -0.864833 0.296929 -1.249651 5 7 0 -2.136026 2.031917 0.742839 6 7 0 1.551057 -1.019860 0.226887 7 7 0 -1.834004 2.740198 -0.365504 8 7 0 -3.515838 3.729766 0.760009 9 7 0 8.659847 0.910565 -1.678152 10 6 0 -1.554993 -0.206815 -0.135054 11 6 0 -0.884042 -1.560004 0.255005 12 6 0 -1.434364 0.798748 1.032760 13 6 0 -3.029967 -0.450544 -0.476198 14 6 0 -0.801521 -2.504276 -0.945453 15 6 0 0.479772 -1.381620 0.865123 16 6 0 -3.962329 -0.899193 0.459717 17 6 0 -3.507838 -0.231900 -1.769787 18 6 0 2.651014 -0.965478 1.052717 19 6 0 -5.296969 -1.122620 0.166490 20 6 0 -4.838916 -0.442222 -2.115262 21 6 0 -3.140275 2.632368 1.397628 22 6 0 2.402193 -1.304164 2.359770 23 6 0 -5.712396 -0.884574 -1.134742 24 6 0 3.947890 -0.566657 0.487974 25 6 0 -2.691332 3.746103 -0.312077 26 6 0 5.110709 -0.517427 1.271330 27 6 0 4.034012 -0.224328 -0.869233 28 6 0 6.322855 -0.138564 0.720272 29 6 0 5.241298 0.156050 -1.432117 30 6 0 6.395149 0.201128 -0.638441 31 6 0 7.643576 0.592236 -1.211623 32 1 0 -1.525267 -2.012115 1.017894 33 1 0 -0.377233 1.029857 1.187190 34 1 0 -1.850599 0.392118 1.954381 35 1 0 -0.146631 -2.086574 -1.711569 36 1 0 -1.792517 -2.664867 -1.377624 37 1 0 -0.401239 -3.472220 -0.633110 38 1 0 -1.066722 1.250772 -1.305425 39 1 0 -2.801721 0.106009 -2.519873 40 1 0 -5.983994 -1.469809 0.928920 41 1 0 -5.197447 -0.269368 -3.123675 42 1 0 -3.552940 2.246186 2.319352 43 1 0 3.084808 -1.343949 3.196546 44 1 0 -2.712746 4.514234 -1.073056 45 1 0 5.075787 -0.778087 2.323867 46 1 0 3.135948 -0.261052 -1.475327 47 1 0 7.215838 -0.104358 1.335082 48 1 0 5.296863 0.419037 -2.483130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057240 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711820 3.122599 4.813952 7 N 5.913727 4.733487 6.521545 2.773188 1.349557 8 N 7.137433 4.961897 6.344058 4.780264 2.187891 9 N 9.346041 12.853868 15.787939 9.554041 11.120679 10 C 3.849523 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655166 2.960624 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917951 4.080568 6.375378 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016249 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388137 5.656515 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939135 3.807055 6.069666 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124928 5.859978 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635125 11.128236 5.189164 6.620542 25 C 7.055232 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709031 12.423463 6.536484 7.700236 27 C 4.972846 8.081578 11.081773 4.941165 6.764524 28 C 6.072905 9.988337 13.529934 7.465461 8.732936 29 C 6.289797 9.444335 12.303565 6.110481 7.916705 30 C 6.761410 10.323744 13.480316 7.286295 8.834063 31 C 8.185730 11.715212 14.740766 8.513618 10.076370 32 H 2.767325 2.329909 6.071622 3.302971 4.099132 33 H 3.258651 3.891407 7.434633 2.590971 2.072421 34 H 3.393650 2.307538 6.344913 3.353597 2.058699 35 H 4.382885 4.941024 6.928900 2.531851 5.190740 36 H 4.786459 3.888445 5.438715 3.106317 5.164701 37 H 3.829684 4.586412 7.060099 3.847275 5.932811 38 H 5.193037 4.597710 6.379710 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933486 2.569960 2.608207 5.837237 5.206108 41 H 8.351490 5.192143 2.596899 4.754388 5.442255 42 H 5.844794 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169344 6.683881 44 H 7.989666 6.364160 7.067373 4.607779 3.129213 45 H 4.428914 8.667997 12.652658 7.015459 7.899748 46 H 4.904781 7.478035 10.168783 4.045804 6.162117 47 H 6.771400 10.836543 14.517374 8.493476 9.611025 48 H 7.113951 9.933455 12.431680 6.285132 8.261726 6 7 8 9 10 6 N 0.000000 7 N 5.093879 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608587 10.732731 12.733414 0.000000 10 C 3.231035 2.969148 4.488064 10.390988 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587409 2.425713 3.605245 10.452494 1.545800 13 C 4.669500 3.409313 4.386259 11.830007 1.533406 14 C 3.018691 5.376511 7.009950 10.085408 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519619 4.296036 4.660128 12.929232 2.574570 17 C 5.495453 3.688779 4.700503 12.221545 2.546878 18 C 1.376538 5.988220 7.756356 6.861724 4.435860 19 C 6.849063 5.215027 5.202917 14.224248 3.864196 20 C 6.830160 4.713697 5.236716 13.573418 3.841978 21 C 6.059538 2.196954 1.323589 12.315352 3.594885 22 C 2.313969 6.459826 7.932388 7.769689 4.804960 23 C 7.391217 5.364011 5.450420 14.494108 4.329288 24 C 2.453236 6.715208 8.616292 5.392293 5.549717 25 C 6.403339 1.322766 1.352570 11.779461 4.116815 26 C 3.743584 7.843493 9.628988 4.830630 6.819529 27 C 2.828323 6.593616 8.676953 4.831220 5.637046 28 C 4.877516 8.717829 10.571917 3.509222 7.924438 29 C 4.213423 7.607587 9.708980 3.509459 6.928463 30 C 5.069993 8.616283 10.612945 2.590976 7.976501 31 C 6.464283 9.754701 11.758570 1.162664 9.295760 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973520 2.730991 4.162071 9.481203 2.159816 34 H 4.068069 3.300852 3.916560 11.132544 2.193591 35 H 2.788841 5.287423 7.161708 9.302581 2.828847 36 H 4.057091 5.499167 6.959212 11.051061 2.764492 37 H 3.250404 6.381110 7.969323 10.119496 3.498868 38 H 3.789000 1.921083 4.050876 9.739651 1.932029 39 H 5.268676 3.537900 4.939555 11.520562 2.709161 40 H 7.581049 6.051620 5.758116 15.063369 4.726864 41 H 7.571777 5.289399 5.822704 13.982359 4.712032 42 H 6.410636 3.226026 2.152659 12.919601 4.004137 43 H 3.358020 7.318687 8.674550 7.741225 5.824120 44 H 7.106058 2.102384 2.149528 11.945226 4.950610 45 H 4.108467 8.207086 9.827635 5.631446 7.095060 46 H 2.446467 5.910976 8.072770 5.650422 4.878955 47 H 5.844312 9.637590 11.410526 3.492106 8.893777 48 H 4.842074 7.792394 9.957037 3.492742 7.270013 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486574 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832644 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571910 6.187063 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579406 7.045111 5.325973 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680360 8.326400 6.619377 4.728362 27 C 5.218734 5.879404 7.078520 5.346620 4.120672 28 C 7.360457 7.819888 9.434201 7.689471 5.975600 29 C 6.581109 7.145148 8.348387 6.620410 5.505803 30 C 7.542310 8.028159 9.449011 7.694513 6.305354 31 C 8.916468 9.353550 10.749548 8.998828 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089946 2.829964 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762053 3.869206 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615917 43 H 4.944806 5.449406 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821688 8.582010 6.943409 4.859582 46 H 4.565265 5.319909 6.249215 4.562509 3.713308 47 H 8.300213 8.702471 10.410433 8.674013 6.872180 48 H 7.043974 7.603623 8.609301 6.935452 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286217 6.826602 4.501885 4.967785 22 C 6.654423 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797270 1.469653 9.267139 9.165166 25 C 4.877487 4.314639 7.252746 5.542819 5.040402 26 C 9.117262 9.143810 2.509709 10.483639 10.510456 27 C 8.134065 7.595429 2.481104 9.431164 8.962640 28 C 10.316562 10.141579 3.778455 11.674560 11.520312 29 C 9.455121 8.764239 3.760558 10.735250 10.121034 30 C 10.473491 9.976803 4.270777 11.794314 11.348970 31 C 11.820101 11.195748 5.699069 13.126219 12.557837 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629011 5.466149 5.742806 34 H 2.891524 4.123744 4.787544 4.167547 5.117436 35 H 4.547956 3.839390 4.089614 5.566174 4.988427 36 H 3.346865 3.002573 5.342232 4.128437 3.842500 37 H 4.527262 4.630622 4.294417 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676853 4.781632 7.099873 4.361801 5.342946 43 H 7.572990 8.328511 2.219779 8.915403 9.581952 44 H 5.763336 4.862447 7.957140 6.323670 5.493018 45 H 9.229153 9.525489 2.744169 10.600332 10.868303 46 H 7.384928 6.650372 2.668780 8.634348 8.002550 47 H 11.240527 11.164842 4.653911 12.608442 12.543370 48 H 9.804628 8.857502 4.628133 11.028439 10.178955 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845011 0.000000 24 C 7.829643 2.537068 9.800785 0.000000 25 C 2.089270 7.654278 5.589881 7.957339 0.000000 26 C 8.832661 3.023196 11.093402 1.402932 9.030875 27 C 8.047966 3.775624 9.772353 1.402361 7.829751 28 C 9.883709 4.406605 12.200200 2.424394 9.869749 29 C 9.186423 4.956929 11.007031 2.425275 8.778928 30 C 10.048921 5.215254 12.166253 2.801318 9.758970 31 C 11.281036 6.619915 13.437592 4.229629 10.842804 32 H 4.931904 4.210317 4.841202 5.685561 6.023754 33 H 3.201051 3.814159 6.125388 4.663093 3.870511 34 H 2.644231 4.596515 5.107455 6.057398 4.134354 35 H 6.395110 4.866669 5.723222 4.890116 6.515689 36 H 6.130186 5.780590 4.312062 6.390243 6.560777 37 H 6.992297 4.638646 5.929244 5.349210 7.579695 38 H 3.676265 5.656388 5.115772 5.627225 3.138913 39 H 4.673749 7.271880 3.372220 7.420032 4.258736 40 H 5.013411 8.508990 2.162167 9.982606 6.291855 41 H 5.752758 9.428335 2.144646 9.837153 5.505425 42 H 1.081205 6.933270 5.137671 8.217571 3.149054 43 H 7.602556 1.080620 9.816408 2.947109 8.460666 44 H 3.135041 8.473527 6.176474 8.521522 1.081467 45 H 8.943869 2.725096 11.329528 2.165031 9.367211 46 H 7.484433 4.041590 8.876822 2.146438 7.167122 47 H 10.711801 5.065639 13.185143 3.407462 10.755985 48 H 9.546959 5.899340 11.167871 3.408633 8.921553 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388974 33 H 5.702514 5.026025 6.817213 6.260366 7.062922 34 H 7.053626 6.556023 8.283115 7.862512 8.645898 35 H 6.244960 4.653521 7.180727 5.842707 7.012850 36 H 7.699544 6.337438 8.754578 7.578594 8.706216 37 H 6.537527 5.502363 7.626162 6.755810 7.725568 38 H 6.922922 5.327633 7.787140 6.403560 7.564796 39 H 8.795933 7.039956 9.685879 8.116395 9.387825 40 H 11.140767 10.254024 12.380399 11.585555 12.589354 41 H 11.208732 9.502861 12.145386 10.583465 11.865329 42 H 9.153945 8.592575 10.284718 9.786767 10.578056 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592716 8.247076 10.320205 9.076866 10.086898 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383269 3.255801 0.000000 34 H 10.010144 2.600613 1.779354 0.000000 35 H 8.253078 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715112 4.522254 1.776199 37 H 9.031807 2.474098 4.856209 4.871228 1.774236 38 H 8.735661 4.031688 2.595636 3.460936 3.485599 39 H 10.538130 4.316431 4.524815 4.583169 3.536987 40 H 13.947925 4.492467 6.144168 4.647934 6.436411 41 H 13.011156 5.802988 6.595908 6.117647 5.550408 42 H 11.856024 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653836 5.377280 5.923114 44 H 11.074958 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856289 7.034253 6.728338 46 H 4.595253 5.568600 4.593243 6.087297 3.763465 47 H 2.674679 8.952490 7.678740 9.101116 8.210799 48 H 2.674657 8.044199 6.785257 8.412993 6.041939 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394150 7.165920 4.506788 5.344416 4.653164 43 H 6.815875 5.598958 6.650979 8.332529 9.348857 44 H 7.244244 8.325867 3.662454 4.640436 7.107583 45 H 8.027115 6.782321 7.417442 9.289703 11.168845 46 H 5.484309 4.851044 4.469555 6.040011 9.508672 47 H 9.750151 8.557812 8.798265 10.735755 13.276483 48 H 7.809733 7.143726 6.524875 8.104715 11.935978 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473570 7.597252 0.000000 44 H 5.767290 4.166342 9.282211 0.000000 45 H 11.639323 9.143368 2.246278 10.010444 0.000000 46 H 8.494857 8.088700 4.796007 7.561243 4.296996 47 H 13.190807 11.066184 4.697558 11.211927 2.451821 48 H 10.536354 10.233344 6.345079 9.105646 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870205386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3321 2993. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3066 372. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 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 0.000000440 -0.000002896 -0.000001947 2 9 0.000000295 -0.000002223 -0.000000731 3 9 -0.000000123 0.000001163 -0.000000192 4 8 -0.000000194 0.000001326 0.000000559 5 7 0.000000032 -0.000001163 0.000002795 6 7 0.000000045 -0.000000183 -0.000001242 7 7 -0.000000165 0.000000278 0.000003372 8 7 0.000000022 -0.000001195 0.000004699 9 7 -0.000000296 0.000002471 -0.000000019 10 6 0.000000003 0.000000009 0.000000073 11 6 0.000000166 -0.000000370 -0.000001518 12 6 0.000000095 -0.000001325 0.000001203 13 6 -0.000000033 0.000000329 0.000000022 14 6 0.000000037 0.000001010 -0.000002632 15 6 0.000000209 -0.000000979 -0.000001559 16 6 0.000000116 -0.000000816 -0.000000341 17 6 -0.000000239 0.000001764 0.000000293 18 6 0.000000227 -0.000001033 -0.000001366 19 6 0.000000108 -0.000000560 -0.000000448 20 6 -0.000000255 0.000002076 0.000000250 21 6 -0.000000108 -0.000001618 0.000003494 22 6 0.000000400 -0.000002562 -0.000001705 23 6 -0.000000114 0.000000896 -0.000000133 24 6 0.000000102 -0.000000319 -0.000001053 25 6 -0.000000531 0.000000266 0.000004943 26 6 0.000000232 -0.000001125 -0.000001188 27 6 -0.000000121 0.000001233 -0.000000692 28 6 0.000000091 -0.000000429 -0.000000889 29 6 -0.000000208 0.000001965 -0.000000445 30 6 -0.000000109 0.000001124 -0.000000488 31 6 -0.000000185 0.000001871 -0.000000271 32 1 0.000000267 -0.000001276 -0.000001993 33 1 0.000000096 -0.000001386 0.000001332 34 1 0.000000229 -0.000002367 0.000000808 35 1 -0.000000097 0.000001921 -0.000002258 36 1 -0.000000019 0.000001431 -0.000002696 37 1 0.000000139 0.000000677 -0.000003803 38 1 -0.000000273 0.000001418 0.000001676 39 1 -0.000000346 0.000002671 0.000000602 40 1 0.000000215 -0.000001477 -0.000000760 41 1 -0.000000408 0.000003198 0.000000503 42 1 0.000000171 -0.000002936 0.000003182 43 1 0.000000514 -0.000003464 -0.000001842 44 1 -0.000000420 0.000000978 0.000005634 45 1 0.000000371 -0.000002337 -0.000001471 46 1 -0.000000191 0.000001864 -0.000000621 47 1 0.000000179 -0.000001065 -0.000000995 48 1 -0.000000366 0.000003167 -0.000000140 ------------------------------------------------------------------- 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 0.000000205 RMS 0.000000021 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 74 110 Trust test= 0.00D+00 RLast= 7.18D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00051 0.00182 0.00270 0.00331 0.00457 Eigenvalues --- 0.00558 0.01001 0.01241 0.01473 0.01529 Eigenvalues --- 0.01643 0.01791 0.01917 0.01946 0.02071 Eigenvalues --- 0.02101 0.02134 0.02150 0.02172 0.02196 Eigenvalues --- 0.02200 0.02207 0.02223 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02291 0.02344 0.02476 Eigenvalues --- 0.02519 0.02930 0.03079 0.03793 0.04781 Eigenvalues --- 0.04899 0.04991 0.05399 0.05501 0.05627 Eigenvalues --- 0.05711 0.05900 0.06429 0.06731 0.07198 Eigenvalues --- 0.07380 0.08169 0.09166 0.09254 0.12115 Eigenvalues --- 0.12724 0.14206 0.14645 0.15225 0.15946 Eigenvalues --- 0.15992 0.16000 0.16005 0.16011 0.16015 Eigenvalues --- 0.16045 0.16127 0.16175 0.16650 0.16938 Eigenvalues --- 0.17781 0.18353 0.20112 0.21493 0.21766 Eigenvalues --- 0.22445 0.22777 0.23293 0.23675 0.24048 Eigenvalues --- 0.24184 0.24387 0.24625 0.24945 0.25002 Eigenvalues --- 0.25011 0.25595 0.26100 0.26645 0.26941 Eigenvalues --- 0.28059 0.28464 0.29457 0.30654 0.31329 Eigenvalues --- 0.32411 0.33256 0.33979 0.34409 0.34499 Eigenvalues --- 0.34530 0.34555 0.34843 0.35327 0.35378 Eigenvalues --- 0.35408 0.35463 0.35479 0.35539 0.35577 Eigenvalues --- 0.35670 0.35872 0.35954 0.36136 0.36625 Eigenvalues --- 0.36736 0.41093 0.42137 0.42387 0.42603 Eigenvalues --- 0.42983 0.43691 0.45186 0.45638 0.46297 Eigenvalues --- 0.46595 0.47057 0.47610 0.47657 0.47787 Eigenvalues --- 0.48525 0.49040 0.50021 0.50539 0.52622 Eigenvalues --- 0.53130 0.54546 0.56041 0.57536 0.61650 Eigenvalues --- 0.63666 0.65685 1.26855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.94730785D-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= 5.08095999D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92532 0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 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2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.601280D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701255 2.561141 2 9 0 -3.564273 -1.136541 1.728038 3 9 0 -6.998703 -1.092964 -1.444068 4 8 0 -0.864835 0.296925 -1.249655 5 7 0 -2.136022 2.031917 0.742836 6 7 0 1.551056 -1.019862 0.226886 7 7 0 -1.834003 2.740196 -0.365510 8 7 0 -3.515830 3.729769 0.760009 9 7 0 8.659844 0.910578 -1.678145 10 6 0 -1.554992 -0.206817 -0.135057 11 6 0 -0.884043 -1.560006 0.255002 12 6 0 -1.434360 0.798747 1.032757 13 6 0 -3.029968 -0.450544 -0.476197 14 6 0 -0.801523 -2.504279 -0.945456 15 6 0 0.479771 -1.381624 0.865121 16 6 0 -3.962329 -0.899190 0.459719 17 6 0 -3.507840 -0.231902 -1.769787 18 6 0 2.651013 -0.965482 1.052716 19 6 0 -5.296970 -1.122616 0.166494 20 6 0 -4.838919 -0.442223 -2.115259 21 6 0 -3.140266 2.632371 1.397629 22 6 0 2.402192 -1.304172 2.359768 23 6 0 -5.712398 -0.884571 -1.134737 24 6 0 3.947888 -0.566657 0.487975 25 6 0 -2.691328 3.746103 -0.312081 26 6 0 5.110706 -0.517425 1.271332 27 6 0 4.034011 -0.224329 -0.869232 28 6 0 6.322852 -0.138559 0.720276 29 6 0 5.241297 0.156053 -1.432115 30 6 0 6.395147 0.201134 -0.638438 31 6 0 7.643574 0.592245 -1.211617 32 1 0 -1.525269 -2.012117 1.017891 33 1 0 -0.377228 1.029855 1.187183 34 1 0 -1.850593 0.392118 1.954378 35 1 0 -0.146632 -2.086577 -1.711571 36 1 0 -1.792519 -2.664868 -1.377626 37 1 0 -0.401243 -3.472223 -0.633113 38 1 0 -1.066723 1.250769 -1.305430 39 1 0 -2.801724 0.106004 -2.519875 40 1 0 -5.983994 -1.469802 0.928926 41 1 0 -5.197451 -0.269371 -3.123673 42 1 0 -3.552928 2.246191 2.319355 43 1 0 3.084807 -1.343960 3.196544 44 1 0 -2.712744 4.514232 -1.073060 45 1 0 5.075784 -0.778085 2.323869 46 1 0 3.135949 -0.261054 -1.475327 47 1 0 7.215835 -0.104351 1.335086 48 1 0 5.296863 0.419040 -2.483128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596162 4.267136 6.292370 0.000000 5 N 5.057243 3.612430 6.180056 2.931916 0.000000 6 N 2.560017 5.332323 8.711820 3.122599 4.813948 7 N 5.913732 4.733484 6.521543 2.773188 1.349557 8 N 7.137436 4.961895 6.344061 4.780266 2.187891 9 N 9.346041 12.853864 15.787940 9.554040 11.120668 10 C 3.849525 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655169 2.960623 6.377707 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917949 4.080572 6.375379 2.818384 5.020785 15 C 1.747005 4.142340 7.832193 3.016251 4.302277 16 C 5.222213 1.350340 3.589083 3.734585 3.465103 17 C 6.249057 3.613356 3.610214 2.745118 3.649662 18 C 2.535363 6.254206 9.968309 4.388139 5.656511 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647120 21 C 5.939137 3.807053 6.069671 4.200001 1.340823 22 C 1.710497 6.002157 10.143501 5.124931 5.859978 23 C 7.489830 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635122 11.128236 5.189165 6.620536 25 C 7.055236 5.363239 6.576582 4.013969 2.087977 26 C 4.698415 8.709027 12.423463 6.536485 7.700229 27 C 4.972846 8.081576 11.081775 4.941165 6.764518 28 C 6.072906 9.988333 13.529933 7.465462 8.732927 29 C 6.289797 9.444333 12.303567 6.110481 7.916697 30 C 6.761410 10.323741 13.480317 7.286295 8.834054 31 C 8.185730 11.715209 14.740768 8.513617 10.076360 32 H 2.767325 2.329910 6.071620 3.302971 4.099132 33 H 3.258656 3.891407 7.434633 2.590970 2.072421 34 H 3.393651 2.307537 6.344914 3.353597 2.058699 35 H 4.382883 4.941027 6.928903 2.531850 5.190740 36 H 4.786458 3.888450 5.438717 3.106315 5.164701 37 H 3.829681 4.586415 7.060099 3.847275 5.932811 38 H 5.193042 4.597710 6.379708 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324102 3.846762 40 H 6.933484 2.569960 2.608207 5.837237 5.206107 41 H 8.351489 5.192143 2.596899 4.754387 5.442257 42 H 5.844794 3.434044 6.098088 4.874763 2.130481 43 H 2.445334 6.812473 11.102947 6.169348 6.683881 44 H 7.989670 6.364157 7.067371 4.607779 3.129213 45 H 4.428914 8.667993 12.652657 7.015460 7.899742 46 H 4.904781 7.478034 10.168786 4.045804 6.162113 47 H 6.771400 10.836538 14.517374 8.493476 9.611016 48 H 7.113951 9.933453 12.431683 6.285132 8.261718 6 7 8 9 10 6 N 0.000000 7 N 5.093877 0.000000 8 N 6.965381 2.252685 0.000000 9 N 7.608587 10.732723 12.733399 0.000000 10 C 3.231034 2.969148 4.488065 10.390985 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587405 2.425714 3.605246 10.452485 1.545800 13 C 4.669500 3.409311 4.386261 11.830005 1.533406 14 C 3.018693 5.376511 7.009952 10.085412 2.550058 15 C 1.298410 4.884404 6.488622 8.867694 2.553584 16 C 5.519619 4.296033 4.660128 12.929229 2.574570 17 C 5.495453 3.688779 4.700507 12.221546 2.546878 18 C 1.376538 5.988220 7.756352 6.861724 4.435860 19 C 6.849063 5.215024 5.202918 14.224247 3.864197 20 C 6.830160 4.713696 5.236721 13.573420 3.841978 21 C 6.059534 2.196954 1.323589 12.315338 3.594886 22 C 2.313969 6.459830 7.932388 7.769689 4.804961 23 C 7.391217 5.364009 5.450423 14.494109 4.329288 24 C 2.453236 6.715205 8.616285 5.392293 5.549716 25 C 6.403337 1.322766 1.352570 11.779450 4.116815 26 C 3.743584 7.843490 9.628979 4.830630 6.819527 27 C 2.828323 6.593612 8.676947 4.831220 5.637045 28 C 4.877516 8.717823 10.571906 3.509222 7.924436 29 C 4.213423 7.607582 9.708970 3.509459 6.928461 30 C 5.069993 8.616277 10.612934 2.590976 7.976498 31 C 6.464283 9.754694 11.758557 1.162664 9.295757 32 H 3.327767 4.959193 6.082605 10.933768 2.142261 33 H 2.973514 2.730992 4.162071 9.481192 2.159816 34 H 4.068063 3.300852 3.916560 11.132534 2.193591 35 H 2.788842 5.287423 7.161709 9.302584 2.828847 36 H 4.057093 5.499165 6.959214 11.051064 2.764492 37 H 3.250407 6.381110 7.969324 10.119502 3.498868 38 H 3.789000 1.921083 4.050877 9.739649 1.932029 39 H 5.268677 3.537900 4.939560 11.520563 2.709161 40 H 7.581048 6.051617 5.758116 15.063367 4.726865 41 H 7.571778 5.289399 5.822710 13.982362 4.712032 42 H 6.410630 3.226026 2.152659 12.919585 4.004139 43 H 3.358020 7.318691 8.674550 7.741225 5.824121 44 H 7.106056 2.102384 2.149528 11.945217 4.950610 45 H 4.108467 8.207083 9.827626 5.631446 7.095059 46 H 2.446467 5.910974 8.072766 5.650423 4.878954 47 H 5.844313 9.637585 11.410514 3.492106 8.893775 48 H 4.842074 7.792388 9.957028 3.492742 7.270011 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813335 4.486574 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450075 5.905614 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832646 5.824594 20 C 4.744326 4.800108 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609399 6.111051 5.431426 22 C 3.910861 4.571910 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174551 6.526059 24 C 4.938479 5.579401 7.045111 5.325975 3.582492 25 C 5.634062 3.474977 4.213485 6.560472 6.142903 26 C 6.169029 6.680353 8.326398 6.619380 4.728362 27 C 5.218734 5.879398 7.078520 5.346622 4.120672 28 C 7.360457 7.819880 9.434200 7.689474 5.975600 29 C 6.581110 7.145141 8.348386 6.620413 5.505803 30 C 7.542311 8.028151 9.449010 7.694516 6.305354 31 C 8.916468 9.353542 10.749546 8.998831 7.715509 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124619 35 H 2.165285 4.185054 3.537849 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220059 2.409688 2.726980 3.781573 3.745989 39 H 3.762051 3.869208 2.130365 3.645980 4.943626 40 H 5.145077 5.084906 3.426300 5.607269 6.464681 41 H 5.629092 5.707682 3.426359 5.391069 7.026979 42 H 5.086417 2.870324 3.919309 6.387189 5.615915 43 H 4.944806 5.449407 7.188719 5.797073 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821682 8.582009 6.943412 4.859583 46 H 4.565265 5.319904 6.249215 4.562511 3.713308 47 H 8.300213 8.702463 10.410431 8.674016 6.872180 48 H 7.043974 7.603616 8.609300 6.935455 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814405 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286222 6.826597 4.501887 4.967790 22 C 6.654422 7.289133 1.372956 8.007528 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917254 7.797271 1.469653 9.267138 9.165167 25 C 4.877485 4.314640 7.252745 5.542817 5.040404 26 C 9.117260 9.143810 2.509709 10.483637 10.510457 27 C 8.134064 7.595431 2.481104 9.431164 8.962642 28 C 10.316560 10.141579 3.778455 11.674558 11.520313 29 C 9.455120 8.764241 3.760558 10.735250 10.121036 30 C 10.473489 9.976804 4.270777 11.794313 11.348971 31 C 11.820099 11.195749 5.699069 13.126218 12.557839 32 H 2.736682 3.856281 4.305576 3.967596 4.823016 33 H 4.135622 4.487363 3.629007 5.466150 5.742806 34 H 2.891524 4.123745 4.787539 4.167548 5.117437 35 H 4.547959 3.839391 4.089615 5.566177 4.988429 36 H 3.346869 3.002572 5.342233 4.128441 3.842499 37 H 4.527264 4.630621 4.294419 5.488913 5.574104 38 H 4.015297 2.893611 4.928913 5.068974 4.213253 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676857 4.781638 7.099866 4.361805 5.342953 43 H 7.572988 8.328511 2.219779 8.915401 9.581952 44 H 5.763333 4.862447 7.957140 6.323667 5.493018 45 H 9.229150 9.525489 2.744169 10.600330 10.868303 46 H 7.384928 6.650374 2.668779 8.634349 8.002552 47 H 11.240525 11.164842 4.653911 12.608440 12.543370 48 H 9.804627 8.857503 4.628133 11.028440 10.178957 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039606 8.845010 0.000000 24 C 7.829635 2.537068 9.800786 0.000000 25 C 2.089270 7.654280 5.589881 7.957335 0.000000 26 C 8.832651 3.023196 11.093402 1.402932 9.030870 27 C 8.047959 3.775624 9.772354 1.402361 7.829746 28 C 9.883697 4.406605 12.200199 2.424394 9.869742 29 C 9.186413 4.956929 11.007032 2.425275 8.778922 30 C 10.048909 5.215254 12.166253 2.801318 9.758962 31 C 11.281023 6.619915 13.437592 4.229629 10.842794 32 H 4.931905 4.210317 4.841201 5.685562 6.023754 33 H 3.201051 3.814160 6.125388 4.663086 3.870511 34 H 2.644231 4.596512 5.107456 6.057390 4.134354 35 H 6.395111 4.866669 5.723225 4.890118 6.515689 36 H 6.130188 5.780590 4.312064 6.390245 6.560776 37 H 6.992298 4.638645 5.929245 5.349214 7.579695 38 H 3.676266 5.656393 5.115770 5.627226 3.138913 39 H 4.673754 7.271881 3.372220 7.420033 4.258739 40 H 5.013412 8.508987 2.162167 9.982605 6.291852 41 H 5.752764 9.428336 2.144646 9.837154 5.505427 42 H 1.081205 6.933265 5.137678 8.217561 3.149054 43 H 7.602554 1.080620 9.816407 2.947110 8.460669 44 H 3.135040 8.473530 6.176472 8.521519 1.081467 45 H 8.943859 2.725096 11.329527 2.165031 9.367206 46 H 7.484428 4.041590 8.876824 2.146438 7.167120 47 H 10.711788 5.065639 13.185143 3.407462 10.755977 48 H 9.546950 5.899341 11.167873 3.408633 8.921546 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137020 8.074144 7.515976 8.388974 33 H 5.702507 5.026017 6.817204 6.260357 7.062912 34 H 7.053617 6.556016 8.283106 7.862503 8.645889 35 H 6.244963 4.653524 7.180730 5.842710 7.012853 36 H 7.699547 6.337440 8.754581 7.578597 8.706219 37 H 6.537532 5.502367 7.626167 6.755815 7.725574 38 H 6.922922 5.327633 7.787140 6.403559 7.564795 39 H 8.795935 7.039958 9.685880 8.116397 9.387826 40 H 11.140765 10.254024 12.380396 11.585554 12.589352 41 H 11.208734 9.502864 12.145388 10.583468 11.865332 42 H 9.153933 8.592566 10.284703 9.786755 10.578043 43 H 2.914424 4.322626 4.250863 5.322120 5.296484 44 H 9.592712 8.247072 10.320200 9.076861 10.086892 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383258 3.255802 0.000000 34 H 10.010134 2.600614 1.779354 0.000000 35 H 8.253082 3.058782 4.262405 4.742004 0.000000 36 H 9.983797 2.497201 4.715111 4.522255 1.776199 37 H 9.031813 2.474098 4.856208 4.871228 1.774236 38 H 8.735659 4.031688 2.595636 3.460937 3.485599 39 H 10.538131 4.316429 4.524816 4.583170 3.536987 40 H 13.947924 4.492467 6.144168 4.647935 6.436415 41 H 13.011159 5.802985 6.595909 6.117649 5.550409 42 H 11.856009 4.892688 3.584181 2.543371 6.828184 43 H 6.630470 5.142544 4.653838 5.377278 5.923113 44 H 11.074949 6.955243 4.764895 5.186570 7.110788 45 H 4.579412 6.841221 5.856282 7.034245 6.728340 46 H 4.595253 5.568600 4.593236 6.087291 3.763467 47 H 2.674679 8.952490 7.678731 9.101106 8.210802 48 H 2.674657 8.044199 6.785247 8.412985 6.041942 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982989 4.816796 0.000000 39 H 3.162428 4.703816 2.407403 0.000000 40 H 4.931210 6.133252 6.047595 4.950175 0.000000 41 H 4.514492 6.282099 4.762325 2.498997 4.299214 42 H 6.394154 7.165922 4.506789 5.344423 4.653168 43 H 6.815874 5.598957 6.650984 8.332531 9.348854 44 H 7.244242 8.325867 3.662454 4.640438 7.107579 45 H 8.027117 6.782326 7.417443 9.289704 11.168842 46 H 5.484311 4.851047 4.469555 6.040013 9.508673 47 H 9.750154 8.557818 8.798264 10.735756 13.276480 48 H 7.809735 7.143731 6.524874 8.104718 11.935978 41 42 43 44 45 41 H 0.000000 42 H 6.217641 0.000000 43 H 10.473570 7.597247 0.000000 44 H 5.767290 4.166342 9.282215 0.000000 45 H 11.639324 9.143355 2.246278 10.010441 0.000000 46 H 8.494861 8.088693 4.796007 7.561242 4.296996 47 H 13.190809 11.066169 4.697558 11.211921 2.451821 48 H 10.536358 10.233334 6.345079 9.105640 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760335 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870858772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2815 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3304 550. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000002894 -0.000001910 2 9 0.000000302 -0.000002231 -0.000000724 3 9 -0.000000143 0.000001158 -0.000000199 4 8 -0.000000172 0.000001350 0.000000569 5 7 -0.000000065 -0.000000940 0.000002665 6 7 0.000000133 -0.000000178 -0.000001272 7 7 -0.000000230 0.000000259 0.000003541 8 7 -0.000000197 -0.000001092 0.000004849 9 7 -0.000000323 0.000002450 -0.000000014 10 6 -0.000000030 0.000000056 0.000000077 11 6 0.000000129 -0.000000382 -0.000001562 12 6 0.000000079 -0.000001255 0.000001203 13 6 -0.000000059 0.000000310 -0.000000005 14 6 0.000000028 0.000001001 -0.000002645 15 6 0.000000218 -0.000000964 -0.000001531 16 6 0.000000144 -0.000000808 -0.000000375 17 6 -0.000000225 0.000001770 0.000000330 18 6 0.000000191 -0.000001056 -0.000001365 19 6 0.000000087 -0.000000568 -0.000000461 20 6 -0.000000259 0.000002076 0.000000259 21 6 0.000000044 -0.000001921 0.000003565 22 6 0.000000410 -0.000002538 -0.000001723 23 6 -0.000000077 0.000000898 -0.000000125 24 6 0.000000095 -0.000000317 -0.000001070 25 6 -0.000000239 0.000000117 0.000004720 26 6 0.000000153 -0.000001138 -0.000001179 27 6 -0.000000122 0.000001231 -0.000000659 28 6 0.000000091 -0.000000448 -0.000000821 29 6 -0.000000285 0.000001954 -0.000000471 30 6 -0.000000163 0.000001107 -0.000000512 31 6 -0.000000044 0.000001927 -0.000000326 32 1 0.000000265 -0.000001287 -0.000001977 33 1 0.000000083 -0.000001412 0.000001337 34 1 0.000000234 -0.000002380 0.000000811 35 1 -0.000000095 0.000001924 -0.000002257 36 1 -0.000000009 0.000001435 -0.000002686 37 1 0.000000142 0.000000674 -0.000003800 38 1 -0.000000260 0.000001395 0.000001680 39 1 -0.000000359 0.000002671 0.000000616 40 1 0.000000219 -0.000001482 -0.000000757 41 1 -0.000000410 0.000003202 0.000000506 42 1 0.000000152 -0.000002898 0.000003144 43 1 0.000000513 -0.000003464 -0.000001844 44 1 -0.000000448 0.000001045 0.000005614 45 1 0.000000363 -0.000002331 -0.000001474 46 1 -0.000000170 0.000001877 -0.000000616 47 1 0.000000206 -0.000001065 -0.000000986 48 1 -0.000000356 0.000003164 -0.000000142 ------------------------------------------------------------------- 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 0.000000152 RMS 0.000000020 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 74 111 Trust test= 0.00D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00189 0.00285 0.00336 0.00458 Eigenvalues --- 0.00567 0.01000 0.01241 0.01473 0.01527 Eigenvalues --- 0.01644 0.01795 0.01926 0.01952 0.02071 Eigenvalues --- 0.02104 0.02134 0.02152 0.02172 0.02197 Eigenvalues --- 0.02200 0.02208 0.02224 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02345 0.02477 Eigenvalues --- 0.02520 0.02932 0.03101 0.03795 0.04778 Eigenvalues --- 0.04903 0.04988 0.05395 0.05498 0.05627 Eigenvalues --- 0.05712 0.05903 0.06447 0.06743 0.07207 Eigenvalues --- 0.07388 0.08171 0.09171 0.09255 0.12134 Eigenvalues --- 0.12754 0.14231 0.14791 0.15326 0.15957 Eigenvalues --- 0.15991 0.16000 0.16005 0.16012 0.16017 Eigenvalues --- 0.16045 0.16133 0.16183 0.16679 0.16949 Eigenvalues --- 0.17798 0.18351 0.20182 0.21494 0.21829 Eigenvalues --- 0.22452 0.22776 0.23293 0.23736 0.24053 Eigenvalues --- 0.24192 0.24409 0.24626 0.24963 0.25004 Eigenvalues --- 0.25012 0.25690 0.26172 0.26644 0.26983 Eigenvalues --- 0.28109 0.28483 0.29461 0.30759 0.31338 Eigenvalues --- 0.32426 0.33268 0.33977 0.34407 0.34502 Eigenvalues --- 0.34532 0.34563 0.34841 0.35339 0.35378 Eigenvalues --- 0.35408 0.35462 0.35480 0.35540 0.35578 Eigenvalues --- 0.35675 0.35888 0.35958 0.36167 0.36612 Eigenvalues --- 0.36849 0.41167 0.42178 0.42377 0.42640 Eigenvalues --- 0.42995 0.43791 0.45172 0.45647 0.46312 Eigenvalues --- 0.46617 0.47078 0.47622 0.47659 0.47802 Eigenvalues --- 0.48557 0.49046 0.50148 0.50620 0.52649 Eigenvalues --- 0.53126 0.54626 0.56056 0.57577 0.61694 Eigenvalues --- 0.63661 0.65731 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.92537335D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.98924607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 0.00000 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0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.821515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701226 2.561146 2 9 0 -3.564277 -1.136562 1.728029 3 9 0 -6.998695 -1.092975 -1.444090 4 8 0 -0.864834 0.296944 -1.249642 5 7 0 -2.136039 2.031916 0.742853 6 7 0 1.551060 -1.019856 0.226884 7 7 0 -1.834014 2.740205 -0.365484 8 7 0 -3.515858 3.729760 0.760026 9 7 0 8.659859 0.910527 -1.678164 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559997 0.255003 12 6 0 -1.434373 0.798748 1.032771 13 6 0 -3.029967 -0.450542 -0.476199 14 6 0 -0.801516 -2.504264 -0.945458 15 6 0 0.479774 -1.381611 0.865122 16 6 0 -3.962329 -0.899202 0.459710 17 6 0 -3.507835 -0.231889 -1.769788 18 6 0 2.651016 -0.965469 1.052715 19 6 0 -5.296967 -1.122632 0.166478 20 6 0 -4.838912 -0.442214 -2.115267 21 6 0 -3.140294 2.632360 1.397641 22 6 0 2.402194 -1.304146 2.359770 23 6 0 -5.712392 -0.884578 -1.134753 24 6 0 3.947893 -0.566655 0.487970 25 6 0 -2.691346 3.746107 -0.312055 26 6 0 5.110706 -0.517397 1.271334 27 6 0 4.034023 -0.224364 -0.869245 28 6 0 6.322855 -0.138544 0.720274 29 6 0 5.241312 0.156004 -1.432132 30 6 0 6.395157 0.201110 -0.638449 31 6 0 7.643587 0.592206 -1.211632 32 1 0 -1.525263 -2.012114 1.017891 33 1 0 -0.377244 1.029860 1.187205 34 1 0 -1.850610 0.392112 1.954387 35 1 0 -0.146627 -2.086557 -1.711572 36 1 0 -1.792512 -2.664856 -1.377629 37 1 0 -0.401230 -3.472208 -0.633120 38 1 0 -1.066725 1.250787 -1.305411 39 1 0 -2.801719 0.106027 -2.519869 40 1 0 -5.983993 -1.469830 0.928904 41 1 0 -5.197442 -0.269355 -3.123680 42 1 0 -3.552962 2.246170 2.319361 43 1 0 3.084808 -1.343928 3.196546 44 1 0 -2.712759 4.514242 -1.073029 45 1 0 5.075778 -0.778025 2.323878 46 1 0 3.135965 -0.261109 -1.475345 47 1 0 7.215834 -0.104316 1.335089 48 1 0 5.296884 0.418961 -2.483152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057228 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122600 4.813963 7 N 5.913713 4.733490 6.521548 2.773188 1.349557 8 N 7.137421 4.961901 6.344057 4.780264 2.187891 9 N 9.346041 12.853880 15.787942 9.554051 11.120714 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655155 2.960625 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080563 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222213 1.350340 3.589083 3.734585 3.465106 17 C 6.249055 3.613355 3.610214 2.745118 3.649658 18 C 2.535363 6.254213 9.968310 4.388135 5.656521 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133880 4.647117 21 C 5.939125 3.807058 6.069664 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124921 5.859974 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635132 11.128237 5.189166 6.620557 25 C 7.055218 5.363246 6.576585 4.013968 2.087977 26 C 4.698414 8.709034 12.423462 6.536478 7.700235 27 C 4.972846 8.081590 11.081778 4.941180 6.764565 28 C 6.072905 9.988342 13.529933 7.465459 8.732943 29 C 6.289797 9.444349 12.303570 6.110497 7.916749 30 C 6.761410 10.323754 13.480318 7.286303 8.834091 31 C 8.185730 11.715224 14.740770 8.513627 10.076402 32 H 2.767327 2.329906 6.071625 3.302971 4.099131 33 H 3.258635 3.891408 7.434632 2.590971 2.072421 34 H 3.393642 2.307539 6.344912 3.353597 2.058699 35 H 4.382890 4.941019 6.928894 2.531852 5.190740 36 H 4.786464 3.888437 5.438710 3.106321 5.164700 37 H 3.829694 4.586407 7.060096 3.847276 5.932811 38 H 5.193026 4.597712 6.379711 0.976569 2.439053 39 H 6.457728 4.491120 4.495499 2.324102 3.846757 40 H 6.933489 2.569960 2.608207 5.837238 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442253 42 H 5.844786 3.434047 6.098075 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169337 6.683875 44 H 7.989651 6.364165 7.067377 4.607779 3.129213 45 H 4.428913 8.667995 12.652655 7.015445 7.899729 46 H 4.904783 7.478052 10.168791 4.045832 6.162175 47 H 6.771399 10.836545 14.517372 8.493470 9.611023 48 H 7.113952 9.933472 12.431687 6.285157 8.261784 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608588 10.732765 12.733457 0.000000 10 C 3.231040 2.969149 4.488064 10.391000 0.000000 11 C 2.494444 4.447382 5.929844 10.046224 1.559949 12 C 3.587421 2.425713 3.605245 10.452521 1.545800 13 C 4.669503 3.409315 4.386258 11.830016 1.533406 14 C 3.018686 5.376513 7.009949 10.085399 2.550058 15 C 1.298410 4.884402 6.488623 8.867694 2.553583 16 C 5.519622 4.296039 4.660130 12.929241 2.574570 17 C 5.495454 3.688779 4.700499 12.221551 2.546878 18 C 1.376538 5.988223 7.756364 6.861724 4.435862 19 C 6.849065 5.215031 5.202918 14.224256 3.864196 20 C 6.830160 4.713698 5.236712 13.573422 3.841978 21 C 6.059551 2.196954 1.323589 12.315393 3.594884 22 C 2.313969 6.459818 7.932385 7.769689 4.804957 23 C 7.391217 5.364014 5.450418 14.494113 4.329288 24 C 2.453236 6.715219 8.616309 5.392293 5.549722 25 C 6.403348 1.322766 1.352570 11.779501 4.116815 26 C 3.743584 7.843487 9.628987 4.830631 6.819527 27 C 2.828323 6.593657 8.677000 4.831220 5.637062 28 C 4.877517 8.717832 10.571926 3.509223 7.924440 29 C 4.213423 7.607632 9.709032 3.509459 6.928480 30 C 5.069994 8.616309 10.612979 2.590976 7.976510 31 C 6.464284 9.754732 11.758609 1.162664 9.295771 32 H 3.327766 4.959193 6.082604 10.933767 2.142261 33 H 2.973535 2.730990 4.162071 9.481235 2.159816 34 H 4.068081 3.300852 3.916560 11.132572 2.193591 35 H 2.788836 5.287425 7.161707 9.302571 2.828847 36 H 4.057087 5.499168 6.959210 11.051052 2.764492 37 H 3.250396 6.381111 7.969322 10.119478 3.498868 38 H 3.789003 1.921083 4.050875 9.739670 1.932029 39 H 5.268676 3.537898 4.939549 11.520567 2.709161 40 H 7.581051 6.051625 5.758120 15.063376 4.726864 41 H 7.571777 5.289399 5.822698 13.982361 4.712032 42 H 6.410649 3.226026 2.152659 12.919642 4.004136 43 H 3.358020 7.318676 8.674545 7.741225 5.824117 44 H 7.106066 2.102384 2.149528 11.945267 4.950611 45 H 4.108467 8.207061 9.827612 5.631447 7.095051 46 H 2.446468 5.911038 8.072835 5.650422 4.878979 47 H 5.844313 9.637583 11.410523 3.492107 8.893775 48 H 4.842074 7.792458 9.957108 3.492742 7.270035 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813328 4.486576 17 C 3.570428 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450086 5.905615 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571908 6.187062 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526060 24 C 4.938479 5.579420 7.045115 5.325968 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680361 8.326398 6.619379 4.728362 27 C 5.218734 5.879438 7.078531 5.346606 4.120672 28 C 7.360457 7.819895 9.434202 7.689470 5.975600 29 C 6.581110 7.145182 8.348398 6.620396 5.505804 30 C 7.542311 8.028181 9.449018 7.694505 6.305354 31 C 8.916469 9.353576 10.749556 8.998819 7.715510 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762770 1.089947 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743844 36 H 2.170604 4.234955 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745984 39 H 3.762054 3.869205 2.130365 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607260 6.464684 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615921 43 H 4.944806 5.449403 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821674 8.582003 6.943417 4.859582 46 H 4.565266 5.319956 6.249232 4.562486 3.713309 47 H 8.300213 8.702471 10.410431 8.674015 6.872180 48 H 7.043975 7.603668 8.609317 6.935432 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814404 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286213 6.826611 4.501885 4.967780 22 C 6.654425 7.289131 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797271 1.469653 9.267142 9.165167 25 C 4.877490 4.314637 7.252750 5.542822 5.040401 26 C 9.117263 9.143806 2.509709 10.483639 10.510453 27 C 8.134076 7.595437 2.481104 9.431172 8.962645 28 C 10.316565 10.141577 3.778455 11.674562 11.520310 29 C 9.455133 8.764248 3.760558 10.735259 10.121040 30 C 10.473498 9.976807 4.270777 11.794320 11.348972 31 C 11.820109 11.195754 5.699069 13.126226 12.557841 32 H 2.736683 3.856287 4.305575 3.967598 4.823021 33 H 4.135622 4.487363 3.629020 5.466149 5.742805 34 H 2.891523 4.123742 4.787555 4.167547 5.117434 35 H 4.547951 3.839388 4.089612 5.566168 4.988423 36 H 3.346858 3.002574 5.342230 4.128430 3.842499 37 H 4.527258 4.630623 4.294413 5.488908 5.574104 38 H 4.015299 2.893613 4.928909 5.068977 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781626 7.099884 4.361798 5.342939 43 H 7.572992 8.328509 2.219779 8.915405 9.581951 44 H 5.763340 4.862446 7.957142 6.323675 5.493018 45 H 9.229149 9.525481 2.744169 10.600329 10.868296 46 H 7.384943 6.650386 2.668780 8.634359 8.002560 47 H 11.240528 11.164838 4.653910 12.608442 12.543366 48 H 9.804643 8.857515 4.628133 11.028451 10.178965 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829661 2.537068 9.800787 0.000000 25 C 2.089270 7.654271 5.589883 7.957353 0.000000 26 C 8.832662 3.023195 11.093401 1.402932 9.030870 27 C 8.048010 3.775624 9.772359 1.402361 7.829795 28 C 9.883720 4.406604 12.200199 2.424394 9.869754 29 C 9.186471 4.956929 11.007037 2.425275 8.778979 30 C 10.048953 5.215253 12.166256 2.801318 9.759000 31 C 11.281074 6.619915 13.437596 4.229629 10.842840 32 H 4.931903 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814154 6.125387 4.663111 3.870510 34 H 2.644231 4.596517 5.107453 6.057413 4.134354 35 H 6.395109 4.866671 5.723217 4.890112 6.515689 36 H 6.130183 5.780592 4.312058 6.390239 6.560777 37 H 6.992296 4.638650 5.929242 5.349202 7.579695 38 H 3.676264 5.656380 5.115773 5.627229 3.138912 39 H 4.673744 7.271876 3.372220 7.420031 4.258733 40 H 5.013412 8.508993 2.162167 9.982611 6.291860 41 H 5.752752 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933272 5.137666 8.217591 3.149054 43 H 7.602553 1.080620 9.816409 2.947109 8.460656 44 H 3.135040 8.473517 6.176477 8.521533 1.081467 45 H 8.943851 2.725095 11.329523 2.165031 9.367184 46 H 7.484493 4.041591 8.876832 2.146438 7.167187 47 H 10.711801 5.065638 13.185141 3.407463 10.755978 48 H 9.547023 5.899341 11.167880 3.408633 8.921624 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515975 8.388973 33 H 5.702515 5.026066 6.817222 6.260408 7.062949 34 H 7.053630 6.556055 8.283125 7.862545 8.645922 35 H 6.244962 4.653506 7.180726 5.842692 7.012842 36 H 7.699546 6.337426 8.754577 7.578581 8.706209 37 H 6.537530 5.502338 7.626159 6.755784 7.725553 38 H 6.922915 5.327659 7.787139 6.403588 7.564810 39 H 8.795928 7.039964 9.685876 8.116404 9.387828 40 H 11.140769 10.254032 12.380402 11.585564 12.589360 41 H 11.208728 9.502865 12.145383 10.583470 11.865330 42 H 9.153951 8.592618 10.284731 9.786814 10.578090 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592708 8.247120 10.320207 9.076918 10.086928 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383298 3.255798 0.000000 34 H 10.010170 2.600611 1.779354 0.000000 35 H 8.253070 3.058782 4.262411 4.742005 0.000000 36 H 9.983786 2.497201 4.715113 4.522252 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735678 4.031688 2.595636 3.460936 3.485600 39 H 10.538134 4.316435 4.524815 4.583167 3.536987 40 H 13.947933 4.492468 6.144168 4.647934 6.436405 41 H 13.011158 5.802992 6.595908 6.117645 5.550405 42 H 11.856063 4.892685 3.584183 2.543371 6.828181 43 H 6.630469 5.142545 4.653829 5.377281 5.923116 44 H 11.074994 6.955244 4.764893 5.186570 7.110788 45 H 4.579412 6.841222 5.856272 7.034245 6.728346 46 H 4.595253 5.568599 4.593300 6.087339 3.763440 47 H 2.674679 8.952490 7.678740 9.101120 8.210801 48 H 2.674657 8.044197 6.785311 8.413034 6.041918 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162437 4.703821 2.407403 0.000000 40 H 4.931197 6.133244 6.047598 4.950175 0.000000 41 H 4.514496 6.282102 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344410 4.653163 43 H 6.815877 5.598963 6.650969 8.332525 9.348861 44 H 7.244245 8.325868 3.662454 4.640433 7.107589 45 H 8.027122 6.782336 7.417423 9.289693 11.168844 46 H 5.484290 4.851005 4.469598 6.040025 9.508683 47 H 9.750153 8.557815 8.798257 10.735749 13.276484 48 H 7.809714 7.143691 6.524916 8.104729 11.935989 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473568 7.597253 0.000000 44 H 5.767288 4.166342 9.282199 0.000000 45 H 11.639316 9.143354 2.246276 10.010414 0.000000 46 H 8.494866 8.088756 4.796007 7.561310 4.296996 47 H 13.190802 11.066189 4.697556 11.211916 2.451821 48 H 10.536362 10.233405 6.345079 9.105721 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865811579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1523 833. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3135 590. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000475 -0.000002900 -0.000001950 2 9 0.000000306 -0.000002226 -0.000000686 3 9 -0.000000104 0.000001171 -0.000000184 4 8 -0.000000243 0.000001372 0.000000563 5 7 -0.000000010 -0.000000945 0.000002648 6 7 0.000000118 -0.000000149 -0.000001275 7 7 -0.000000341 0.000000317 0.000003508 8 7 -0.000000180 -0.000001076 0.000004853 9 7 -0.000000225 0.000002502 -0.000000044 10 6 0.000000037 0.000000017 0.000000050 11 6 0.000000122 -0.000000350 -0.000001573 12 6 0.000000055 -0.000001296 0.000001253 13 6 0.000000011 0.000000321 0.000000026 14 6 0.000000038 0.000001004 -0.000002629 15 6 0.000000168 -0.000001006 -0.000001509 16 6 0.000000090 -0.000000816 -0.000000365 17 6 -0.000000254 0.000001762 0.000000273 18 6 0.000000196 -0.000001049 -0.000001301 19 6 0.000000062 -0.000000551 -0.000000496 20 6 -0.000000271 0.000002060 0.000000270 21 6 0.000000022 -0.000001904 0.000003626 22 6 0.000000375 -0.000002580 -0.000001699 23 6 -0.000000093 0.000000896 -0.000000121 24 6 0.000000072 -0.000000321 -0.000001118 25 6 -0.000000161 0.000000096 0.000004641 26 6 0.000000312 -0.000001129 -0.000001161 27 6 -0.000000055 0.000001265 -0.000000737 28 6 0.000000148 -0.000000371 -0.000001118 29 6 -0.000000025 0.000001986 -0.000000310 30 6 -0.000000026 0.000001173 -0.000000567 31 6 -0.000000568 0.000001740 -0.000000103 32 1 0.000000259 -0.000001287 -0.000001972 33 1 0.000000094 -0.000001401 0.000001328 34 1 0.000000238 -0.000002380 0.000000811 35 1 -0.000000097 0.000001927 -0.000002253 36 1 -0.000000026 0.000001427 -0.000002698 37 1 0.000000145 0.000000670 -0.000003799 38 1 -0.000000256 0.000001377 0.000001678 39 1 -0.000000342 0.000002665 0.000000598 40 1 0.000000225 -0.000001469 -0.000000758 41 1 -0.000000398 0.000003195 0.000000508 42 1 0.000000161 -0.000002899 0.000003169 43 1 0.000000500 -0.000003458 -0.000001864 44 1 -0.000000467 0.000001028 0.000005631 45 1 0.000000366 -0.000002364 -0.000001448 46 1 -0.000000209 0.000001870 -0.000000615 47 1 0.000000147 -0.000001085 -0.000000989 48 1 -0.000000391 0.000003170 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000041 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 74 112 DE= 8.19D-12 DEPred=-2.82D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00171 0.00266 0.00331 0.00454 Eigenvalues --- 0.00573 0.00999 0.01239 0.01472 0.01522 Eigenvalues --- 0.01648 0.01791 0.01920 0.01951 0.02071 Eigenvalues --- 0.02100 0.02134 0.02151 0.02172 0.02196 Eigenvalues --- 0.02202 0.02208 0.02222 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02291 0.02350 0.02476 Eigenvalues --- 0.02519 0.02932 0.03063 0.03793 0.04772 Eigenvalues --- 0.04882 0.04984 0.05400 0.05488 0.05627 Eigenvalues --- 0.05708 0.05894 0.06423 0.06744 0.07210 Eigenvalues --- 0.07395 0.08174 0.09123 0.09252 0.12118 Eigenvalues --- 0.12739 0.14240 0.14535 0.15221 0.15968 Eigenvalues --- 0.15989 0.15999 0.16006 0.16012 0.16016 Eigenvalues --- 0.16045 0.16122 0.16192 0.16645 0.16951 Eigenvalues --- 0.17798 0.18338 0.20197 0.21480 0.21824 Eigenvalues --- 0.22458 0.22771 0.23293 0.23672 0.24050 Eigenvalues --- 0.24173 0.24368 0.24619 0.24968 0.25002 Eigenvalues --- 0.25013 0.25737 0.26248 0.26653 0.27001 Eigenvalues --- 0.28002 0.28473 0.29466 0.30743 0.31296 Eigenvalues --- 0.32415 0.33224 0.33963 0.34401 0.34493 Eigenvalues --- 0.34530 0.34547 0.34835 0.35341 0.35376 Eigenvalues --- 0.35408 0.35463 0.35480 0.35534 0.35578 Eigenvalues --- 0.35671 0.35890 0.35964 0.36121 0.36595 Eigenvalues --- 0.36723 0.41098 0.42166 0.42376 0.42584 Eigenvalues --- 0.42996 0.43637 0.45176 0.45675 0.46274 Eigenvalues --- 0.46550 0.47061 0.47629 0.47644 0.47776 Eigenvalues --- 0.48485 0.49032 0.49888 0.50602 0.52706 Eigenvalues --- 0.53087 0.54524 0.56078 0.57578 0.61595 Eigenvalues --- 0.63605 0.65660 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.72122505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17321 0.82679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 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2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 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1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 -0.00000 0.00000 2.19143 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 0.00000 2.13396 A43 2.05656 0.00000 -0.00000 0.00000 0.00000 2.05656 A44 2.09264 0.00000 -0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07752 0.00000 -0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 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0.00000 0.00000 -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 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D86 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D87 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11934 0.00000 0.00001 0.00001 0.00002 -3.11932 D90 0.02249 0.00000 0.00002 0.00001 0.00002 0.02251 D91 0.02106 0.00000 0.00002 0.00001 0.00002 0.02108 D92 -3.12029 0.00000 0.00002 0.00001 0.00002 -3.12027 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14115 D102 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.044367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701234 2.561147 2 9 0 -3.564276 -1.136552 1.728033 3 9 0 -6.998696 -1.092973 -1.444083 4 8 0 -0.864833 0.296935 -1.249646 5 7 0 -2.136033 2.031918 0.742844 6 7 0 1.551059 -1.019858 0.226887 7 7 0 -1.834008 2.740202 -0.365497 8 7 0 -3.515848 3.729763 0.760012 9 7 0 8.659851 0.910548 -1.678159 10 6 0 -1.554993 -0.206812 -0.135051 11 6 0 -0.884040 -1.560000 0.255006 12 6 0 -1.434369 0.798749 1.032765 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801518 -2.504272 -0.945452 15 6 0 0.479773 -1.381615 0.865125 16 6 0 -3.962329 -0.899197 0.459714 17 6 0 -3.507836 -0.231896 -1.769788 18 6 0 2.651015 -0.965474 1.052717 19 6 0 -5.296968 -1.122626 0.166484 20 6 0 -4.838913 -0.442221 -2.115265 21 6 0 -3.140285 2.632365 1.397631 22 6 0 2.402194 -1.304154 2.359772 23 6 0 -5.712393 -0.884577 -1.134748 24 6 0 3.947892 -0.566656 0.487973 25 6 0 -2.691338 3.746105 -0.312071 26 6 0 5.110710 -0.517425 1.271329 27 6 0 4.034014 -0.224334 -0.869235 28 6 0 6.322857 -0.138566 0.720270 29 6 0 5.241301 0.156040 -1.432121 30 6 0 6.395152 0.201120 -0.638445 31 6 0 7.643581 0.592223 -1.211629 32 1 0 -1.525265 -2.012113 1.017895 33 1 0 -0.377238 1.029860 1.187197 34 1 0 -1.850605 0.392117 1.954384 35 1 0 -0.146630 -2.086567 -1.711568 36 1 0 -1.792515 -2.664864 -1.377622 37 1 0 -0.401235 -3.472215 -0.633110 38 1 0 -1.066723 1.250778 -1.305418 39 1 0 -2.801719 0.106015 -2.519872 40 1 0 -5.983994 -1.469819 0.928913 41 1 0 -5.197443 -0.269365 -3.123678 42 1 0 -3.552953 2.246179 2.319352 43 1 0 3.084808 -1.343936 3.196548 44 1 0 -2.712751 4.514237 -1.073048 45 1 0 5.075788 -0.778079 2.323867 46 1 0 3.135951 -0.261059 -1.475330 47 1 0 7.215841 -0.104359 1.335079 48 1 0 5.296867 0.419022 -2.483135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596154 4.267136 6.292371 0.000000 5 N 5.057235 3.612434 6.180056 2.931916 0.000000 6 N 2.560017 5.332327 8.711819 3.122599 4.813957 7 N 5.913721 4.733489 6.521548 2.773188 1.349557 8 N 7.137429 4.961899 6.344057 4.780263 2.187891 9 N 9.346041 12.853873 15.787939 9.554044 11.120694 10 C 3.849520 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655162 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917953 4.080565 6.375375 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222215 1.350340 3.589083 3.734585 3.465105 17 C 6.249057 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254212 9.968310 4.388136 5.656519 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647118 21 C 5.939132 3.807056 6.069665 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124924 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635129 11.128236 5.189164 6.620550 25 C 7.055226 5.363244 6.576584 4.013968 2.087977 26 C 4.698415 8.709035 12.423464 6.536483 7.700242 27 C 4.972846 8.081582 11.081773 4.941168 6.764536 28 C 6.072905 9.988342 13.529934 7.465462 8.732945 29 C 6.289797 9.444340 12.303565 6.110484 7.916719 30 C 6.761410 10.323749 13.480315 7.286297 8.834076 31 C 8.185730 11.715218 14.740766 8.513621 10.076384 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258644 3.891408 7.434633 2.590971 2.072421 34 H 3.393648 2.307538 6.344913 3.353597 2.058699 35 H 4.382887 4.941021 6.928896 2.531851 5.190740 36 H 4.786461 3.888441 5.438712 3.106320 5.164701 37 H 3.829688 4.586409 7.060097 3.847276 5.932811 38 H 5.193032 4.597711 6.379711 0.976569 2.439053 39 H 6.457730 4.491120 4.495499 2.324102 3.846758 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351490 5.192143 2.596899 4.754388 5.442254 42 H 5.844792 3.434044 6.098077 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169341 6.683879 44 H 7.989659 6.364163 7.067376 4.607779 3.129213 45 H 4.428914 8.668000 12.652659 7.015457 7.899752 46 H 4.904781 7.478039 10.168783 4.045808 6.162130 47 H 6.771400 10.836548 14.517375 8.493476 9.611033 48 H 7.113951 9.933459 12.431679 6.285137 8.261742 6 7 8 9 10 6 N 0.000000 7 N 5.093883 0.000000 8 N 6.965391 2.252685 0.000000 9 N 7.608587 10.732744 12.733433 0.000000 10 C 3.231037 2.969149 4.488064 10.390993 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587415 2.425713 3.605245 10.452506 1.545800 13 C 4.669501 3.409315 4.386258 11.830010 1.533406 14 C 3.018689 5.376512 7.009949 10.085404 2.550058 15 C 1.298410 4.884402 6.488623 8.867694 2.553583 16 C 5.519621 4.296038 4.660128 12.929235 2.574570 17 C 5.495453 3.688780 4.700500 12.221546 2.546878 18 C 1.376538 5.988221 7.756361 6.861724 4.435861 19 C 6.849064 5.215030 5.202917 14.224251 3.864196 20 C 6.830159 4.713699 5.236713 13.573418 3.841978 21 C 6.059545 2.196954 1.323589 12.315371 3.594884 22 C 2.313969 6.459823 7.932388 7.769689 4.804959 23 C 7.391217 5.364014 5.450419 14.494109 4.329288 24 C 2.453236 6.715213 8.616301 5.392293 5.549720 25 C 6.403343 1.322766 1.352570 11.779477 4.116815 26 C 3.743584 7.843497 9.628996 4.830630 6.819530 27 C 2.828323 6.593627 8.676967 4.831220 5.637050 28 C 4.877516 8.717835 10.571929 3.509223 7.924441 29 C 4.213423 7.607600 9.708996 3.509459 6.928468 30 C 5.069993 8.616293 10.612961 2.590976 7.976505 31 C 6.464283 9.754714 11.758588 1.162664 9.295764 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973528 2.730990 4.162072 9.481218 2.159816 34 H 4.068075 3.300852 3.916560 11.132557 2.193591 35 H 2.788839 5.287424 7.161707 9.302576 2.828847 36 H 4.057090 5.499168 6.959211 11.051056 2.764492 37 H 3.250400 6.381111 7.969322 10.119487 3.498868 38 H 3.789001 1.921083 4.050875 9.739658 1.932029 39 H 5.268676 3.537900 4.939551 11.520562 2.709161 40 H 7.581050 6.051623 5.758118 15.063372 4.726864 41 H 7.571776 5.289400 5.822701 13.982358 4.712032 42 H 6.410643 3.226026 2.152659 12.919621 4.004136 43 H 3.358020 7.318682 8.674549 7.741226 5.824119 44 H 7.106061 2.102384 2.149528 11.945242 4.950610 45 H 4.108467 8.207086 9.827640 5.631446 7.095061 46 H 2.446467 5.910989 8.072785 5.650423 4.878960 47 H 5.844312 9.637596 11.410537 3.492106 8.893779 48 H 4.842074 7.792410 9.957057 3.492742 7.270018 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609395 6.111048 5.431429 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579414 7.045113 5.325970 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680366 8.326401 6.619375 4.728362 27 C 5.218734 5.879415 7.078522 5.346616 4.120672 28 C 7.360457 7.819896 9.434203 7.689468 5.975600 29 C 6.581109 7.145159 8.348389 6.620405 5.505803 30 C 7.542310 8.028169 9.449013 7.694509 6.305354 31 C 8.916468 9.353562 10.749550 8.998823 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124624 35 H 2.165285 4.185055 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726982 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919302 6.387185 5.615919 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010579 7.275201 6.979240 45 H 6.356976 6.821692 8.582011 6.943409 4.859582 46 H 4.565265 5.319921 6.249217 4.562504 3.713308 47 H 8.300212 8.702478 10.410434 8.674010 6.872180 48 H 7.043974 7.603636 8.609304 6.935447 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814404 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286214 6.826607 4.501885 4.967782 22 C 6.654425 7.289132 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917258 7.797270 1.469653 9.267140 9.165166 25 C 4.877489 4.314638 7.252748 5.542821 5.040402 26 C 9.117265 9.143810 2.509709 10.483641 10.510456 27 C 8.134068 7.595429 2.481104 9.431165 8.962639 28 C 10.316565 10.141579 3.778455 11.674562 11.520312 29 C 9.455124 8.764240 3.760558 10.735252 10.121033 30 C 10.473494 9.976803 4.270777 11.794316 11.348969 31 C 11.820104 11.195749 5.699069 13.126222 12.557837 32 H 2.736683 3.856285 4.305576 3.967598 4.823020 33 H 4.135622 4.487363 3.629016 5.466150 5.742806 34 H 2.891523 4.123743 4.787550 4.167547 5.117435 35 H 4.547953 3.839388 4.089613 5.566170 4.988424 36 H 3.346861 3.002574 5.342231 4.128432 3.842499 37 H 4.527260 4.630623 4.294414 5.488909 5.574104 38 H 4.015299 2.893613 4.928910 5.068976 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676851 4.781628 7.099880 4.361798 5.342941 43 H 7.572992 8.328510 2.219779 8.915405 9.581952 44 H 5.763338 4.862447 7.957141 6.323673 5.493019 45 H 9.229155 9.525488 2.744169 10.600334 10.868302 46 H 7.384931 6.650373 2.668780 8.634349 8.002549 47 H 11.240530 11.164842 4.653911 12.608444 12.543369 48 H 9.804631 8.857503 4.628133 11.028441 10.178954 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829653 2.537068 9.800786 0.000000 25 C 2.089270 7.654275 5.589882 7.957346 0.000000 26 C 8.832670 3.023196 11.093403 1.402932 9.030881 27 C 8.047980 3.775624 9.772353 1.402361 7.829763 28 C 9.883721 4.406605 12.200200 2.424394 9.869758 29 C 9.186439 4.956929 11.007031 2.425275 8.778943 30 C 10.048936 5.215254 12.166253 2.801318 9.758983 31 C 11.281054 6.619915 13.437592 4.229629 10.842819 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201052 3.814157 6.125388 4.663103 3.870510 34 H 2.644231 4.596518 5.107454 6.057406 4.134354 35 H 6.395109 4.866670 5.723218 4.890114 6.515689 36 H 6.130184 5.780590 4.312060 6.390241 6.560777 37 H 6.992296 4.638647 5.929243 5.349205 7.579695 38 H 3.676264 5.656384 5.115772 5.627226 3.138912 39 H 4.673746 7.271878 3.372220 7.420031 4.258734 40 H 5.013411 8.508992 2.162167 9.982608 6.291858 41 H 5.752754 9.428335 2.144646 9.837152 5.505424 42 H 1.081205 6.933273 5.137668 8.217582 3.149054 43 H 7.602557 1.080620 9.816409 2.947109 8.460662 44 H 3.135041 8.473523 6.176476 8.521527 1.081467 45 H 8.943875 2.725096 11.329529 2.165031 9.367212 46 H 7.484447 4.041590 8.876822 2.146438 7.167136 47 H 10.711812 5.065639 13.185144 3.407463 10.755992 48 H 9.546978 5.899341 11.167871 3.408633 8.921571 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702521 5.026039 6.817222 6.260381 7.062935 34 H 7.053633 6.556034 8.283124 7.862524 8.645910 35 H 6.244959 4.653517 7.180725 5.842702 7.012846 36 H 7.699543 6.337435 8.754576 7.578590 8.706212 37 H 6.537523 5.502355 7.626157 6.755802 7.725561 38 H 6.922922 5.327638 7.787142 6.403567 7.564801 39 H 8.795932 7.039956 9.685878 8.116395 9.387824 40 H 11.140770 10.254026 12.380402 11.585557 12.589356 41 H 11.208731 9.502860 12.145385 10.583464 11.865328 42 H 9.153957 8.592590 10.284732 9.786784 10.578073 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592720 8.247086 10.320212 9.076880 10.086910 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383282 3.255799 0.000000 34 H 10.010157 2.600611 1.779354 0.000000 35 H 8.253074 3.058782 4.262410 4.742005 0.000000 36 H 9.983790 2.497201 4.715112 4.522253 1.776199 37 H 9.031799 2.474098 4.856209 4.871228 1.774236 38 H 8.735667 4.031688 2.595636 3.460936 3.485600 39 H 10.538130 4.316433 4.524815 4.583168 3.536986 40 H 13.947928 4.492467 6.144168 4.647935 6.436407 41 H 13.011155 5.802990 6.595908 6.117646 5.550405 42 H 11.856043 4.892685 3.584184 2.543371 6.828181 43 H 6.630470 5.142544 4.653834 5.377282 5.923115 44 H 11.074972 6.955244 4.764893 5.186570 7.110788 45 H 4.579412 6.841221 5.856292 7.034259 6.728337 46 H 4.595253 5.568599 4.593258 6.087308 3.763459 47 H 2.674679 8.952489 7.678748 9.101125 8.210797 48 H 2.674657 8.044198 6.785274 8.413006 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816797 0.000000 39 H 3.162435 4.703820 2.407403 0.000000 40 H 4.931200 6.133246 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762327 2.498997 4.299214 42 H 6.394146 7.165919 4.506787 5.344412 4.653163 43 H 6.815876 5.598959 6.650974 8.332527 9.348860 44 H 7.244245 8.325867 3.662454 4.640435 7.107587 45 H 8.027114 6.782320 7.417440 9.289701 11.168848 46 H 5.484305 4.851035 4.469563 6.040011 9.508674 47 H 9.750149 8.557807 8.798266 10.735754 13.276486 48 H 7.809727 7.143716 6.524884 8.104716 11.935980 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473569 7.597255 0.000000 44 H 5.767290 4.166342 9.282205 0.000000 45 H 11.639322 9.143376 2.246278 10.010444 0.000000 46 H 8.494856 8.088714 4.796007 7.561257 4.296996 47 H 13.190806 11.066198 4.697558 11.211933 2.451821 48 H 10.536352 10.233363 6.345079 9.105664 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868341957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2114 127. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000002890 -0.000001949 2 9 0.000000301 -0.000002231 -0.000000701 3 9 -0.000000136 0.000001163 -0.000000195 4 8 -0.000000216 0.000001351 0.000000566 5 7 -0.000000078 -0.000001007 0.000002774 6 7 0.000000070 -0.000000193 -0.000001249 7 7 -0.000000212 0.000000250 0.000003468 8 7 -0.000000146 -0.000001160 0.000004871 9 7 -0.000000281 0.000002470 -0.000000031 10 6 -0.000000017 0.000000003 0.000000089 11 6 0.000000124 -0.000000358 -0.000001548 12 6 0.000000088 -0.000001304 0.000001219 13 6 -0.000000050 0.000000322 -0.000000011 14 6 0.000000036 0.000001007 -0.000002645 15 6 0.000000205 -0.000000980 -0.000001546 16 6 0.000000128 -0.000000795 -0.000000422 17 6 -0.000000190 0.000001762 0.000000367 18 6 0.000000206 -0.000001029 -0.000001367 19 6 0.000000110 -0.000000563 -0.000000439 20 6 -0.000000261 0.000002075 0.000000242 21 6 0.000000031 -0.000001816 0.000003515 22 6 0.000000404 -0.000002568 -0.000001688 23 6 -0.000000111 0.000000891 -0.000000119 24 6 0.000000117 -0.000000311 -0.000001081 25 6 -0.000000314 0.000000206 0.000004733 26 6 0.000000208 -0.000001126 -0.000001181 27 6 -0.000000095 0.000001235 -0.000000702 28 6 0.000000104 -0.000000414 -0.000000916 29 6 -0.000000194 0.000001951 -0.000000411 30 6 -0.000000095 0.000001140 -0.000000542 31 6 -0.000000253 0.000001851 -0.000000223 32 1 0.000000278 -0.000001284 -0.000001987 33 1 0.000000086 -0.000001395 0.000001334 34 1 0.000000243 -0.000002366 0.000000793 35 1 -0.000000101 0.000001919 -0.000002249 36 1 -0.000000011 0.000001431 -0.000002692 37 1 0.000000141 0.000000674 -0.000003802 38 1 -0.000000259 0.000001399 0.000001673 39 1 -0.000000353 0.000002671 0.000000601 40 1 0.000000217 -0.000001478 -0.000000764 41 1 -0.000000414 0.000003201 0.000000495 42 1 0.000000172 -0.000002894 0.000003130 43 1 0.000000523 -0.000003463 -0.000001839 44 1 -0.000000448 0.000001024 0.000005622 45 1 0.000000367 -0.000002330 -0.000001462 46 1 -0.000000187 0.000001861 -0.000000613 47 1 0.000000180 -0.000001059 -0.000000988 48 1 -0.000000365 0.000003157 -0.000000129 ------------------------------------------------------------------- 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 0.000000051 RMS 0.000000014 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 113 DE= -3.64D-12 DEPred=-1.04D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00048 0.00188 0.00280 0.00336 0.00455 Eigenvalues --- 0.00566 0.00999 0.01239 0.01474 0.01519 Eigenvalues --- 0.01647 0.01793 0.01922 0.01950 0.02072 Eigenvalues --- 0.02101 0.02134 0.02152 0.02172 0.02196 Eigenvalues --- 0.02201 0.02208 0.02223 0.02239 0.02253 Eigenvalues --- 0.02269 0.02278 0.02291 0.02349 0.02476 Eigenvalues --- 0.02519 0.02932 0.03104 0.03792 0.04766 Eigenvalues --- 0.04896 0.04989 0.05395 0.05489 0.05629 Eigenvalues --- 0.05711 0.05907 0.06443 0.06755 0.07252 Eigenvalues --- 0.07390 0.08174 0.09153 0.09253 0.12144 Eigenvalues --- 0.12775 0.14309 0.14797 0.15303 0.15977 Eigenvalues --- 0.15989 0.16000 0.16006 0.16012 0.16020 Eigenvalues --- 0.16050 0.16130 0.16208 0.16658 0.16960 Eigenvalues --- 0.17802 0.18339 0.20329 0.21472 0.21917 Eigenvalues --- 0.22470 0.22772 0.23295 0.23736 0.24051 Eigenvalues --- 0.24191 0.24399 0.24624 0.24974 0.25005 Eigenvalues --- 0.25016 0.25811 0.26329 0.26644 0.27042 Eigenvalues --- 0.28114 0.28504 0.29468 0.30825 0.31367 Eigenvalues --- 0.32439 0.33265 0.33976 0.34401 0.34497 Eigenvalues --- 0.34532 0.34558 0.34837 0.35361 0.35382 Eigenvalues --- 0.35408 0.35463 0.35483 0.35542 0.35580 Eigenvalues --- 0.35677 0.35902 0.35962 0.36187 0.36595 Eigenvalues --- 0.36872 0.41121 0.42162 0.42382 0.42631 Eigenvalues --- 0.43056 0.43789 0.45134 0.45675 0.46319 Eigenvalues --- 0.46644 0.47080 0.47637 0.47668 0.47815 Eigenvalues --- 0.48535 0.49066 0.50121 0.50635 0.52729 Eigenvalues --- 0.53097 0.54603 0.56079 0.57602 0.61681 Eigenvalues --- 0.63613 0.65736 1.26921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.49263300D-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: 0.66955 0.33045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 -0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 -0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94173 0.00000 -0.00000 0.00000 0.00000 1.94173 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96969 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.753050D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701245 2.561143 2 9 0 -3.564275 -1.136547 1.728035 3 9 0 -6.998700 -1.092968 -1.444076 4 8 0 -0.864835 0.296932 -1.249651 5 7 0 -2.136028 2.031917 0.742842 6 7 0 1.551058 -1.019859 0.226885 7 7 0 -1.834008 2.740199 -0.365501 8 7 0 -3.515841 3.729765 0.760015 9 7 0 8.659850 0.910560 -1.678151 10 6 0 -1.554993 -0.206814 -0.135054 11 6 0 -0.884041 -1.560003 0.255002 12 6 0 -1.434364 0.798748 1.032761 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801520 -2.504274 -0.945457 15 6 0 0.479772 -1.381620 0.865121 16 6 0 -3.962329 -0.899194 0.459716 17 6 0 -3.507838 -0.231898 -1.769787 18 6 0 2.651014 -0.965478 1.052716 19 6 0 -5.296969 -1.122621 0.166489 20 6 0 -4.838916 -0.442220 -2.115262 21 6 0 -3.140276 2.632367 1.397634 22 6 0 2.402193 -1.304163 2.359769 23 6 0 -5.712396 -0.884574 -1.134743 24 6 0 3.947890 -0.566657 0.487973 25 6 0 -2.691336 3.746104 -0.312072 26 6 0 5.110707 -0.517416 1.271333 27 6 0 4.034016 -0.224341 -0.869236 28 6 0 6.322854 -0.138555 0.720275 29 6 0 5.241302 0.156036 -1.432120 30 6 0 6.395151 0.201125 -0.638441 31 6 0 7.643579 0.592231 -1.211622 32 1 0 -1.525266 -2.012115 1.017891 33 1 0 -0.377233 1.029857 1.187190 34 1 0 -1.850598 0.392116 1.954381 35 1 0 -0.146631 -2.086570 -1.711572 36 1 0 -1.792517 -2.664864 -1.377627 37 1 0 -0.401238 -3.472217 -0.633115 38 1 0 -1.066725 1.250775 -1.305424 39 1 0 -2.801722 0.106011 -2.519873 40 1 0 -5.983994 -1.469811 0.928919 41 1 0 -5.197448 -0.269366 -3.123675 42 1 0 -3.552940 2.246183 2.319357 43 1 0 3.084807 -1.343949 3.196545 44 1 0 -2.712751 4.514235 -1.073050 45 1 0 5.075783 -0.778066 2.323872 46 1 0 3.135955 -0.261073 -1.475333 47 1 0 7.215835 -0.104340 1.335087 48 1 0 5.296871 0.419013 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596158 4.267136 6.292370 0.000000 5 N 5.057238 3.612431 6.180056 2.931916 0.000000 6 N 2.560017 5.332325 8.711820 3.122600 4.813954 7 N 5.913726 4.733485 6.521544 2.773188 1.349557 8 N 7.137431 4.961895 6.344059 4.780265 2.187891 9 N 9.346041 12.853870 15.787941 9.554044 11.120684 10 C 3.849522 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363493 2.390096 3.835016 12 C 3.655164 2.960623 6.377707 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080569 6.375378 2.818385 5.020786 15 C 1.747005 4.142342 7.832193 3.016250 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968310 4.388139 5.656515 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647120 21 C 5.939132 3.807054 6.069668 4.200001 1.340823 22 C 1.710497 6.002159 10.143501 5.124928 5.859977 23 C 7.489830 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128237 5.189166 6.620544 25 C 7.055230 5.363240 6.576582 4.013969 2.087977 26 C 4.698415 8.709030 12.423463 6.536484 7.700232 27 C 4.972846 8.081581 11.081776 4.941171 6.764535 28 C 6.072905 9.988337 13.529934 7.465462 8.732934 29 C 6.289797 9.444339 12.303569 6.110487 7.916716 30 C 6.761410 10.323746 13.480317 7.286298 8.834068 31 C 8.185730 11.715214 14.740769 8.513621 10.076375 32 H 2.767325 2.329909 6.071621 3.302971 4.099131 33 H 3.258650 3.891408 7.434633 2.590970 2.072421 34 H 3.393648 2.307538 6.344914 3.353597 2.058699 35 H 4.382886 4.941025 6.928899 2.531851 5.190740 36 H 4.786460 3.888446 5.438714 3.106317 5.164701 37 H 3.829685 4.586413 7.060098 3.847275 5.932811 38 H 5.193037 4.597710 6.379709 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846761 40 H 6.933486 2.569960 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754387 5.442256 42 H 5.844791 3.434044 6.098084 4.874762 2.130481 43 H 2.445334 6.812476 11.102948 6.169345 6.683879 44 H 7.989664 6.364158 7.067372 4.607779 3.129213 45 H 4.428914 8.667994 12.652657 7.015456 7.899739 46 H 4.904782 7.478041 10.168788 4.045815 6.162135 47 H 6.771400 10.836541 14.517374 8.493475 9.611019 48 H 7.113951 9.933460 12.431685 6.285141 8.261741 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965387 2.252685 0.000000 9 N 7.608588 10.732738 12.733421 0.000000 10 C 3.231036 2.969148 4.488065 10.390990 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587410 2.425713 3.605245 10.452497 1.545800 13 C 4.669501 3.409312 4.386259 11.830009 1.533406 14 C 3.018691 5.376511 7.009951 10.085408 2.550058 15 C 1.298410 4.884404 6.488622 8.867694 2.553584 16 C 5.519620 4.296035 4.660128 12.929234 2.574570 17 C 5.495453 3.688779 4.700504 12.221548 2.546877 18 C 1.376538 5.988222 7.756357 6.861724 4.435861 19 C 6.849064 5.215026 5.202917 14.224251 3.864196 20 C 6.830160 4.713697 5.236718 13.573421 3.841978 21 C 6.059540 2.196954 1.323589 12.315358 3.594885 22 C 2.313969 6.459826 7.932387 7.769689 4.804960 23 C 7.391217 5.364010 5.450421 14.494111 4.329288 24 C 2.453236 6.715211 8.616294 5.392293 5.549719 25 C 6.403342 1.322766 1.352570 11.779469 4.116815 26 C 3.743584 7.843491 9.628983 4.830630 6.819527 27 C 2.828323 6.593629 8.676966 4.831220 5.637051 28 C 4.877517 8.717828 10.571915 3.509222 7.924438 29 C 4.213423 7.607600 9.708993 3.509459 6.928468 30 C 5.069993 8.616289 10.612951 2.590976 7.976503 31 C 6.464283 9.754708 11.758576 1.162664 9.295762 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973521 2.730991 4.162071 9.481207 2.159816 34 H 4.068069 3.300852 3.916560 11.132547 2.193591 35 H 2.788841 5.287423 7.161708 9.302580 2.828847 36 H 4.057091 5.499166 6.959213 11.051060 2.764492 37 H 3.250403 6.381110 7.969323 10.119493 3.498868 38 H 3.789002 1.921084 4.050876 9.739657 1.932029 39 H 5.268677 3.537900 4.939557 11.520565 2.709161 40 H 7.581049 6.051619 5.758116 15.063370 4.726865 41 H 7.571778 5.289399 5.822706 13.982362 4.712032 42 H 6.410637 3.226026 2.152659 12.919605 4.004138 43 H 3.358020 7.318687 8.674549 7.741225 5.824120 44 H 7.106061 2.102384 2.149528 11.945236 4.950610 45 H 4.108468 8.207077 9.827623 5.631446 7.095057 46 H 2.446467 5.910997 8.072790 5.650422 4.878963 47 H 5.844313 9.637586 11.410519 3.492106 8.893776 48 H 4.842074 7.792413 9.957057 3.492742 7.270019 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570426 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832644 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431427 22 C 3.910861 4.571909 6.187062 4.756949 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579408 7.045113 5.325973 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680356 8.326399 6.619380 4.728363 27 C 5.218734 5.879412 7.078524 5.346617 4.120672 28 C 7.360457 7.819886 9.434201 7.689473 5.975600 29 C 6.581110 7.145155 8.348391 6.620407 5.505804 30 C 7.542311 8.028161 9.449013 7.694512 6.305354 31 C 8.916468 9.353553 10.749550 8.998827 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124620 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220059 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130366 3.645981 4.943626 40 H 5.145077 5.084906 3.426300 5.607266 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919306 6.387187 5.615916 43 H 4.944806 5.449405 7.188719 5.797074 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356977 6.821680 8.582007 6.943414 4.859583 46 H 4.565265 5.319922 6.249221 4.562502 3.713308 47 H 8.300213 8.702466 10.410431 8.674016 6.872180 48 H 7.043974 7.603634 8.609307 6.935448 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286219 6.826602 4.501886 4.967787 22 C 6.654423 7.289132 1.372956 8.007529 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917257 7.797271 1.469653 9.267139 9.165167 25 C 4.877486 4.314639 7.252747 5.542817 5.040403 26 C 9.117262 9.143809 2.509710 10.483638 10.510456 27 C 8.134069 7.595433 2.481104 9.431167 8.962643 28 C 10.316562 10.141579 3.778455 11.674560 11.520312 29 C 9.455125 8.764244 3.760558 10.735254 10.121037 30 C 10.473492 9.976805 4.270777 11.794316 11.348972 31 C 11.820103 11.195751 5.699069 13.126221 12.557840 32 H 2.736682 3.856283 4.305576 3.967597 4.823017 33 H 4.135622 4.487363 3.629012 5.466150 5.742806 34 H 2.891524 4.123745 4.787544 4.167548 5.117437 35 H 4.547956 3.839389 4.089615 5.566174 4.988426 36 H 3.346866 3.002572 5.342232 4.128437 3.842499 37 H 4.527262 4.630622 4.294416 5.488912 5.574104 38 H 4.015297 2.893612 4.928912 5.068975 4.213253 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676854 4.781634 7.099872 4.361802 5.342949 43 H 7.572989 8.328510 2.219779 8.915402 9.581952 44 H 5.763335 4.862447 7.957142 6.323669 5.493017 45 H 9.229150 9.525486 2.744169 10.600330 10.868301 46 H 7.384934 6.650378 2.668780 8.634353 8.002555 47 H 11.240526 11.164841 4.653911 12.608441 12.543369 48 H 9.804633 8.857508 4.628133 11.028444 10.178960 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039603 8.845011 0.000000 24 C 7.829645 2.537068 9.800786 0.000000 25 C 2.089270 7.654278 5.589881 7.957343 0.000000 26 C 8.832656 3.023196 11.093402 1.402932 9.030872 27 C 8.047977 3.775624 9.772356 1.402361 7.829765 28 C 9.883706 4.406605 12.200200 2.424394 9.869748 29 C 9.186434 4.956929 11.007034 2.425275 8.778943 30 C 10.048925 5.215254 12.166254 2.801318 9.758977 31 C 11.281041 6.619915 13.437594 4.229629 10.842812 32 H 4.931904 4.210317 4.841202 5.685562 6.023754 33 H 3.201051 3.814158 6.125388 4.663095 3.870511 34 H 2.644231 4.596513 5.107456 6.057398 4.134354 35 H 6.395110 4.866670 5.723222 4.890116 6.515689 36 H 6.130186 5.780590 4.312062 6.390244 6.560777 37 H 6.992297 4.638646 5.929244 5.349209 7.579695 38 H 3.676266 5.656389 5.115771 5.627228 3.138913 39 H 4.673751 7.271879 3.372220 7.420033 4.258738 40 H 5.013411 8.508989 2.162167 9.982607 6.291853 41 H 5.752760 9.428335 2.144646 9.837154 5.505426 42 H 1.081205 6.933267 5.137674 8.217572 3.149054 43 H 7.602554 1.080620 9.816408 2.947109 8.460665 44 H 3.135041 8.473527 6.176472 8.521526 1.081467 45 H 8.943858 2.725096 11.329526 2.165031 9.367200 46 H 7.484451 4.041590 8.876827 2.146438 7.167144 47 H 10.711793 5.065639 13.185143 3.407463 10.755979 48 H 9.546976 5.899341 11.167876 3.408633 8.921575 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702510 5.026034 6.817211 6.260374 7.062925 34 H 7.053622 6.556029 8.283112 7.862517 8.645900 35 H 6.244963 4.653518 7.180729 5.842705 7.012850 36 H 7.699546 6.337436 8.754580 7.578592 8.706216 37 H 6.537531 5.502357 7.626164 6.755804 7.725566 38 H 6.922921 5.327643 7.787141 6.403570 7.564801 39 H 8.795933 7.039960 9.685879 8.116400 9.387827 40 H 11.140767 10.254027 12.380399 11.585558 12.589355 41 H 11.208732 9.502865 12.145386 10.583469 11.865331 42 H 9.153939 8.592584 10.284713 9.786776 10.578059 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592713 8.247091 10.320205 9.076882 10.086906 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383272 3.255801 0.000000 34 H 10.010146 2.600613 1.779354 0.000000 35 H 8.253078 3.058782 4.262407 4.742004 0.000000 36 H 9.983793 2.497201 4.715112 4.522254 1.776199 37 H 9.031804 2.474098 4.856209 4.871228 1.774236 38 H 8.735666 4.031688 2.595636 3.460937 3.485599 39 H 10.538133 4.316431 4.524815 4.583170 3.536986 40 H 13.947927 4.492467 6.144169 4.647935 6.436411 41 H 13.011159 5.802987 6.595908 6.117648 5.550407 42 H 11.856028 4.892686 3.584182 2.543371 6.828182 43 H 6.630470 5.142544 4.653835 5.377278 5.923114 44 H 11.074967 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841222 5.856280 7.034245 6.728343 46 H 4.595253 5.568599 4.593258 6.087307 3.763458 47 H 2.674679 8.952490 7.678735 9.101111 8.210802 48 H 2.674657 8.044198 6.785269 8.413001 6.041934 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162431 4.703818 2.407403 0.000000 40 H 4.931206 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282099 4.762325 2.498997 4.299214 42 H 6.394151 7.165921 4.506788 5.344419 4.653166 43 H 6.815875 5.598958 6.650980 8.332529 9.348857 44 H 7.244244 8.325867 3.662454 4.640437 7.107581 45 H 8.027119 6.782329 7.417438 9.289701 11.168843 46 H 5.484304 4.851032 4.469571 6.040018 9.508677 47 H 9.750154 8.557816 8.798263 10.735754 13.276482 48 H 7.809729 7.143717 6.524889 8.104722 11.935982 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473569 7.597248 0.000000 44 H 5.767289 4.166342 9.282211 0.000000 45 H 11.639322 9.143355 2.246278 10.010434 0.000000 46 H 8.494863 8.088715 4.796007 7.561267 4.296996 47 H 13.190807 11.066176 4.697558 11.211922 2.451821 48 H 10.536360 10.233359 6.345079 9.105670 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868932515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3086 1655. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000399 -0.000002896 -0.000001963 2 9 0.000000296 -0.000002227 -0.000000747 3 9 -0.000000184 0.000001151 -0.000000212 4 8 -0.000000145 0.000001333 0.000000582 5 7 -0.000000162 -0.000001098 0.000002938 6 7 -0.000000010 -0.000000224 -0.000001218 7 7 -0.000000055 0.000000230 0.000003371 8 7 -0.000000054 -0.000001291 0.000004868 9 7 -0.000000298 0.000002458 -0.000000030 10 6 -0.000000078 -0.000000005 0.000000082 11 6 0.000000162 -0.000000370 -0.000001505 12 6 0.000000146 -0.000001342 0.000001155 13 6 -0.000000127 0.000000320 -0.000000005 14 6 0.000000029 0.000001011 -0.000002647 15 6 0.000000261 -0.000000940 -0.000001581 16 6 0.000000194 -0.000000776 -0.000000436 17 6 -0.000000150 0.000001765 0.000000427 18 6 0.000000211 -0.000001037 -0.000001466 19 6 0.000000143 -0.000000573 -0.000000390 20 6 -0.000000248 0.000002090 0.000000208 21 6 -0.000000014 -0.000001662 0.000003394 22 6 0.000000428 -0.000002544 -0.000001646 23 6 -0.000000107 0.000000889 -0.000000118 24 6 0.000000142 -0.000000308 -0.000001059 25 6 -0.000000516 0.000000323 0.000004857 26 6 0.000000175 -0.000001139 -0.000001173 27 6 -0.000000125 0.000001246 -0.000000699 28 6 0.000000082 -0.000000441 -0.000000893 29 6 -0.000000218 0.000001961 -0.000000414 30 6 -0.000000093 0.000001127 -0.000000553 31 6 -0.000000182 0.000001884 -0.000000249 32 1 0.000000283 -0.000001277 -0.000001998 33 1 0.000000089 -0.000001389 0.000001340 34 1 0.000000229 -0.000002358 0.000000796 35 1 -0.000000103 0.000001913 -0.000002250 36 1 0.000000006 0.000001433 -0.000002685 37 1 0.000000137 0.000000678 -0.000003807 38 1 -0.000000270 0.000001413 0.000001679 39 1 -0.000000367 0.000002671 0.000000608 40 1 0.000000208 -0.000001484 -0.000000763 41 1 -0.000000424 0.000003201 0.000000491 42 1 0.000000187 -0.000002895 0.000003092 43 1 0.000000557 -0.000003466 -0.000001803 44 1 -0.000000421 0.000001011 0.000005618 45 1 0.000000351 -0.000002341 -0.000001471 46 1 -0.000000186 0.000001885 -0.000000608 47 1 0.000000193 -0.000001076 -0.000000984 48 1 -0.000000373 0.000003167 -0.000000135 ------------------------------------------------------------------- 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 0.000000167 RMS 0.000000031 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 74 114 Trust test= 0.00D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00183 0.00289 0.00335 0.00459 Eigenvalues --- 0.00578 0.00998 0.01238 0.01473 0.01519 Eigenvalues --- 0.01649 0.01797 0.01928 0.01963 0.02072 Eigenvalues --- 0.02103 0.02134 0.02152 0.02172 0.02197 Eigenvalues --- 0.02202 0.02209 0.02223 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02350 0.02477 Eigenvalues --- 0.02519 0.02934 0.03097 0.03793 0.04775 Eigenvalues --- 0.04903 0.04998 0.05388 0.05481 0.05629 Eigenvalues --- 0.05709 0.05904 0.06443 0.06744 0.07254 Eigenvalues --- 0.07395 0.08174 0.09134 0.09251 0.12135 Eigenvalues --- 0.12766 0.14330 0.14725 0.15288 0.15981 Eigenvalues --- 0.15990 0.16000 0.16006 0.16012 0.16020 Eigenvalues --- 0.16054 0.16129 0.16219 0.16670 0.16969 Eigenvalues --- 0.17807 0.18330 0.20301 0.21477 0.21880 Eigenvalues --- 0.22472 0.22773 0.23293 0.23745 0.24048 Eigenvalues --- 0.24178 0.24390 0.24626 0.24977 0.25006 Eigenvalues --- 0.25015 0.25764 0.26282 0.26638 0.27033 Eigenvalues --- 0.28058 0.28481 0.29467 0.30812 0.31340 Eigenvalues --- 0.32443 0.33251 0.33964 0.34397 0.34494 Eigenvalues --- 0.34530 0.34554 0.34833 0.35364 0.35380 Eigenvalues --- 0.35408 0.35462 0.35484 0.35538 0.35580 Eigenvalues --- 0.35674 0.35907 0.35960 0.36142 0.36580 Eigenvalues --- 0.36859 0.41103 0.42166 0.42403 0.42616 Eigenvalues --- 0.43061 0.43741 0.45111 0.45668 0.46297 Eigenvalues --- 0.46618 0.47078 0.47634 0.47676 0.47809 Eigenvalues --- 0.48519 0.49064 0.50038 0.50628 0.52708 Eigenvalues --- 0.53071 0.54577 0.56075 0.57607 0.61628 Eigenvalues --- 0.63592 0.65685 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.99741248D-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= 5.46490310D-04 Skip linear search -- no minimum in search direction. 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 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96969 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09884 A77 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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 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 0.00000 0.00001 0.00001 3.13853 D87 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11933 0.00000 0.00000 0.00005 0.00005 -3.11928 D90 0.02250 0.00000 0.00000 0.00005 0.00005 0.02256 D91 0.02108 0.00000 0.00000 0.00006 0.00006 0.02113 D92 -3.12028 0.00000 0.00000 0.00006 0.00006 -3.12022 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 -0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.245582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701238 2.561154 2 9 0 -3.564276 -1.136540 1.728039 3 9 0 -6.998697 -1.092975 -1.444077 4 8 0 -0.864831 0.296923 -1.249650 5 7 0 -2.136026 2.031920 0.742830 6 7 0 1.551057 -1.019859 0.226893 7 7 0 -1.833998 2.740198 -0.365514 8 7 0 -3.515841 3.729767 0.759985 9 7 0 8.659840 0.910573 -1.678158 10 6 0 -1.554992 -0.206816 -0.135052 11 6 0 -0.884042 -1.560003 0.255014 12 6 0 -1.434365 0.798752 1.032758 13 6 0 -3.029966 -0.450546 -0.476196 14 6 0 -0.801521 -2.504282 -0.945439 15 6 0 0.479772 -1.381617 0.865132 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507834 -0.231906 -1.769787 18 6 0 2.651014 -0.965477 1.052722 19 6 0 -5.296968 -1.122621 0.166490 20 6 0 -4.838912 -0.442230 -2.115263 21 6 0 -3.140280 2.632372 1.397611 22 6 0 2.402195 -1.304159 2.359777 23 6 0 -5.712394 -0.884579 -1.134743 24 6 0 3.947890 -0.566656 0.487977 25 6 0 -2.691328 3.746102 -0.312095 26 6 0 5.110720 -0.517477 1.271319 27 6 0 4.033998 -0.224278 -0.869218 28 6 0 6.322865 -0.138612 0.720259 29 6 0 5.241282 0.156103 -1.432105 30 6 0 6.395145 0.201132 -0.638443 31 6 0 7.643571 0.592242 -1.211627 32 1 0 -1.525267 -2.012111 1.017906 33 1 0 -0.377234 1.029862 1.187189 34 1 0 -1.850602 0.392126 1.954380 35 1 0 -0.146631 -2.086583 -1.711556 36 1 0 -1.792517 -2.664874 -1.377609 37 1 0 -0.401239 -3.472224 -0.633091 38 1 0 -1.066718 1.250767 -1.305427 39 1 0 -2.801717 0.105999 -2.519873 40 1 0 -5.983994 -1.469807 0.928921 41 1 0 -5.197442 -0.269380 -3.123678 42 1 0 -3.552951 2.246191 2.319333 43 1 0 3.084810 -1.343938 3.196553 44 1 0 -2.712738 4.514230 -1.073076 45 1 0 5.075810 -0.778180 2.323845 46 1 0 3.135926 -0.260965 -1.475301 47 1 0 7.215858 -0.104445 1.335056 48 1 0 5.296838 0.419129 -2.483108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744390 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057244 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711818 3.122596 4.813952 7 N 5.913728 4.733490 6.521551 2.773189 1.349557 8 N 7.137439 4.961896 6.344053 4.780262 2.187891 9 N 9.346041 12.853866 15.787931 9.554032 11.120671 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655170 2.960624 6.377706 2.405325 1.448133 13 C 5.008277 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222217 1.350340 3.589083 3.734585 3.465105 17 C 6.249059 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968309 4.388136 5.656517 19 C 6.530160 2.332563 2.343222 4.864607 4.502760 20 C 7.395760 4.108252 2.353429 4.133880 4.647118 21 C 5.939142 3.807053 6.069660 4.199998 1.340823 22 C 1.710497 6.002163 10.143504 5.124927 5.859982 23 C 7.489834 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128234 5.189161 6.620543 25 C 7.055235 5.363243 6.576585 4.013968 2.087977 26 C 4.698416 8.709041 12.423468 6.536493 7.700264 27 C 4.972845 8.081568 11.081762 4.941144 6.764491 28 C 6.072906 9.988345 13.529936 7.465467 8.732958 29 C 6.289796 9.444326 12.303554 6.110461 7.916673 30 C 6.761411 10.323743 13.480310 7.286288 8.834059 31 C 8.185730 11.715211 14.740760 8.513610 10.076364 32 H 2.767325 2.329908 6.071623 3.302971 4.099131 33 H 3.258654 3.891408 7.434633 2.590971 2.072421 34 H 3.393656 2.307538 6.344913 3.353597 2.058699 35 H 4.382884 4.941022 6.928897 2.531851 5.190740 36 H 4.786458 3.888442 5.438713 3.106319 5.164701 37 H 3.829681 4.586410 7.060097 3.847275 5.932811 38 H 5.193037 4.597711 6.379712 0.976569 2.439053 39 H 6.457732 4.491120 4.495500 2.324102 3.846758 40 H 6.933490 2.569960 2.608207 5.837237 5.206110 41 H 8.351492 5.192143 2.596899 4.754388 5.442255 42 H 5.844803 3.434040 6.098070 4.874759 2.130481 43 H 2.445335 6.812480 11.102951 6.169343 6.683884 44 H 7.989667 6.364163 7.067378 4.607778 3.129214 45 H 4.428916 8.668016 12.652670 7.015477 7.899801 46 H 4.904780 7.478016 10.168766 4.045765 6.162054 47 H 6.771402 10.836556 14.517381 8.493488 9.611063 48 H 7.113950 9.933439 12.431662 6.285102 8.261673 6 7 8 9 10 6 N 0.000000 7 N 5.093876 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608586 10.732716 12.733405 0.000000 10 C 3.231034 2.969150 4.488063 10.390983 0.000000 11 C 2.494444 4.447382 5.929842 10.046222 1.559949 12 C 3.587410 2.425713 3.605245 10.452490 1.545800 13 C 4.669499 3.409317 4.386255 11.830001 1.533406 14 C 3.018691 5.376513 7.009948 10.085408 2.550058 15 C 1.298410 4.884402 6.488623 8.867693 2.553583 16 C 5.519619 4.296040 4.660125 12.929227 2.574570 17 C 5.495451 3.688783 4.700497 12.221536 2.546878 18 C 1.376538 5.988218 7.756360 6.861724 4.435861 19 C 6.849062 5.215032 5.202914 14.224243 3.864196 20 C 6.830158 4.713702 5.236710 13.573410 3.841978 21 C 6.059539 2.196954 1.323589 12.315347 3.594883 22 C 2.313969 6.459827 7.932395 7.769690 4.804962 23 C 7.391215 5.364016 5.450415 14.494101 4.329288 24 C 2.453236 6.715204 8.616294 5.392293 5.549716 25 C 6.403337 1.322766 1.352570 11.779447 4.116815 26 C 3.743583 7.843519 9.629024 4.830630 6.819539 27 C 2.828322 6.593574 8.676915 4.831220 5.637031 28 C 4.877516 8.717847 10.571947 3.509222 7.924445 29 C 4.213422 7.607546 9.708941 3.509459 6.928448 30 C 5.069992 8.616272 10.612941 2.590976 7.976497 31 C 6.464282 9.754688 11.758563 1.162664 9.295755 32 H 3.327767 4.959194 6.082603 10.933766 2.142261 33 H 2.973521 2.730989 4.162072 9.481199 2.159816 34 H 4.068070 3.300852 3.916560 11.132542 2.193591 35 H 2.788840 5.287425 7.161705 9.302579 2.828847 36 H 4.057091 5.499169 6.959209 11.051060 2.764492 37 H 3.250404 6.381112 7.969321 10.119497 3.498868 38 H 3.788996 1.921084 4.050874 9.739640 1.932029 39 H 5.268674 3.537902 4.939548 11.520552 2.709161 40 H 7.581048 6.051625 5.758114 15.063365 4.726864 41 H 7.571776 5.289403 5.822697 13.982349 4.712032 42 H 6.410638 3.226026 2.152659 12.919600 4.004134 43 H 3.358020 7.318686 8.674557 7.741227 5.824121 44 H 7.106055 2.102384 2.149528 11.945208 4.950611 45 H 4.108467 8.207136 9.827701 5.631446 7.095080 46 H 2.446466 5.910901 8.072698 5.650423 4.878925 47 H 5.844312 9.637626 11.410577 3.492106 8.893790 48 H 4.842073 7.792329 9.956972 3.492742 7.269989 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628688 4.915856 18 C 3.672386 4.450082 5.905614 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744327 4.800107 2.441085 4.681995 6.168760 21 C 4.896136 2.530894 3.609392 6.111047 5.431429 22 C 3.910861 4.571914 6.187065 4.756947 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938478 5.579408 7.045110 5.325971 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169028 6.680382 8.326408 6.619366 4.728362 27 C 5.218733 5.879379 7.078506 5.346631 4.120671 28 C 7.360456 7.819905 9.434206 7.689461 5.975599 29 C 6.581108 7.145125 8.348373 6.620420 5.505802 30 C 7.542309 8.028156 9.449007 7.694512 6.305353 31 C 8.916466 9.353546 10.749542 8.998827 7.715508 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089946 2.829964 4.230685 3.124623 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409687 2.726982 3.781575 3.745984 39 H 3.762053 3.869206 2.130365 3.645983 4.943626 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086414 2.870324 3.919298 6.387183 5.615919 43 H 4.944807 5.449409 7.188721 5.797073 3.496164 44 H 6.481070 4.457977 5.010579 7.275201 6.979240 45 H 6.356976 6.821730 8.582027 6.943390 4.859583 46 H 4.565264 5.319861 6.249190 4.562533 3.713306 47 H 8.300212 8.702500 10.410443 8.673998 6.872180 48 H 7.043972 7.603586 8.609279 6.935469 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814404 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391172 8.149167 2.424695 0.000000 21 C 3.745310 4.286210 6.826607 4.501881 4.967778 22 C 6.654426 7.289134 1.372956 8.007532 8.555848 23 C 2.367540 2.385234 8.645122 1.386525 1.385663 24 C 7.917256 7.797267 1.469653 9.267138 9.165164 25 C 4.877489 4.314638 7.252746 5.542821 5.040403 26 C 9.117271 9.143816 2.509710 10.483646 10.510461 27 C 8.134054 7.595415 2.481103 9.431153 8.962626 28 C 10.316568 10.141582 3.778455 11.674564 11.520314 29 C 9.455110 8.764224 3.760557 10.735239 10.121019 30 C 10.473488 9.976797 4.270777 11.794310 11.348963 31 C 11.820097 11.195741 5.699069 13.126215 12.557830 32 H 2.736683 3.856285 4.305576 3.967597 4.823019 33 H 4.135622 4.487363 3.629014 5.466149 5.742806 34 H 2.891523 4.123743 4.787548 4.167547 5.117435 35 H 4.547954 3.839389 4.089613 5.566171 4.988425 36 H 3.346862 3.002574 5.342231 4.128434 3.842500 37 H 4.527260 4.630623 4.294415 5.488910 5.574104 38 H 4.015299 2.893614 4.928908 5.068977 4.213256 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165456 8.917687 3.400460 1.084122 42 H 3.676846 4.781622 7.099880 4.361791 5.342935 43 H 7.572993 8.328512 2.219780 8.915406 9.581954 44 H 5.763339 4.862448 7.957139 6.323674 5.493020 45 H 9.229169 9.525502 2.744170 10.600347 10.868315 46 H 7.384908 6.650347 2.668779 8.634329 8.002528 47 H 11.240538 11.164850 4.653911 12.608451 12.543376 48 H 9.804610 8.857479 4.628133 11.028422 10.178933 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039596 8.845013 0.000000 24 C 7.829647 2.537069 9.800784 0.000000 25 C 2.089270 7.654281 5.589883 7.957337 0.000000 26 C 8.832695 3.023197 11.093408 1.402932 9.030906 27 C 8.047934 3.775624 9.772341 1.402361 7.829708 28 C 9.883738 4.406606 12.200203 2.424394 9.869774 29 C 9.186392 4.956929 11.007018 2.425275 8.778885 30 C 10.048919 5.215254 12.166247 2.801318 9.758961 31 C 11.281033 6.619916 13.437585 4.229629 10.842792 32 H 4.931902 4.210317 4.841203 5.685561 6.023754 33 H 3.201053 3.814163 6.125388 4.663095 3.870510 34 H 2.644232 4.596521 5.107455 6.057401 4.134354 35 H 6.395107 4.866668 5.723220 4.890115 6.515688 36 H 6.130182 5.780589 4.312061 6.390242 6.560777 37 H 6.992295 4.638643 5.929243 5.349209 7.579695 38 H 3.676263 5.656387 5.115774 5.627220 3.138912 39 H 4.673742 7.271880 3.372220 7.420028 4.258734 40 H 5.013407 8.508993 2.162167 9.982606 6.291858 41 H 5.752750 9.428336 2.144646 9.837150 5.505425 42 H 1.081205 6.933281 5.137661 8.217578 3.149054 43 H 7.602564 1.080620 9.816411 2.947110 8.460667 44 H 3.135041 8.473528 6.176477 8.521517 1.081467 45 H 8.943932 2.725099 11.329540 2.165031 9.367270 46 H 7.484370 4.041589 8.876803 2.146438 7.167044 47 H 10.711848 5.065641 13.185151 3.407462 10.756029 48 H 9.546905 5.899340 11.167852 3.408633 8.921482 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806943 6.137020 8.074142 7.515976 8.388973 33 H 5.702541 5.025997 6.817234 6.260342 7.062920 34 H 7.053648 6.556003 8.283133 7.862493 8.645898 35 H 6.244948 4.653533 7.180717 5.842717 7.012849 36 H 7.699534 6.337448 8.754569 7.578602 8.706215 37 H 6.537508 5.502385 7.626146 6.755829 7.725569 38 H 6.922936 5.327601 7.787150 6.403530 7.564787 39 H 8.795938 7.039940 9.685881 8.116378 9.387817 40 H 11.140775 10.254015 12.380404 11.585545 12.589351 41 H 11.208736 9.502848 12.145387 10.583451 11.865322 42 H 9.153982 8.592548 10.284749 9.786741 10.578058 43 H 2.914426 4.322625 4.250864 5.322120 5.296485 44 H 9.592746 8.247028 10.320228 9.076818 10.086886 45 H 1.084895 3.404091 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383265 3.255800 0.000000 34 H 10.010143 2.600612 1.779354 0.000000 35 H 8.253077 3.058782 4.262409 4.742004 0.000000 36 H 9.983793 2.497201 4.715112 4.522253 1.776199 37 H 9.031808 2.474098 4.856209 4.871228 1.774236 38 H 8.735650 4.031688 2.595635 3.460936 3.485600 39 H 10.538121 4.316433 4.524815 4.583168 3.536987 40 H 13.947922 4.492467 6.144169 4.647935 6.436408 41 H 13.011147 5.802990 6.595908 6.117647 5.550406 42 H 11.856025 4.892683 3.584186 2.543372 6.828179 43 H 6.630471 5.142545 4.653839 5.377285 5.923113 44 H 11.074942 6.955244 4.764893 5.186570 7.110788 45 H 4.579412 6.841219 5.856338 7.034295 6.728318 46 H 4.595253 5.568601 4.593188 6.087257 3.763493 47 H 2.674679 8.952488 7.678773 9.101145 8.210783 48 H 2.674657 8.044199 6.785217 8.412961 6.041956 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162435 4.703820 2.407404 0.000000 40 H 4.931201 6.133246 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762328 2.498998 4.299214 42 H 6.394144 7.165917 4.506785 5.344408 4.653156 43 H 6.815874 5.598956 6.650977 8.332529 9.348861 44 H 7.244245 8.325867 3.662454 4.640435 7.107588 45 H 8.027097 6.782287 7.417472 9.289716 11.168860 46 H 5.484330 4.851087 4.469497 6.039983 9.508656 47 H 9.750137 8.557786 8.798284 10.735762 13.276493 48 H 7.809748 7.143757 6.524829 8.104690 11.935962 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473571 7.597263 0.000000 44 H 5.767291 4.166341 9.282210 0.000000 45 H 11.639334 9.143433 2.246282 10.010503 0.000000 46 H 8.494836 8.088644 4.796005 7.561160 4.296996 47 H 13.190813 11.066234 4.697560 11.211971 2.451821 48 H 10.536332 10.233297 6.345079 9.105567 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3872310740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2410 908. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000557 -0.000002897 -0.000001853 2 9 0.000000330 -0.000002243 -0.000000631 3 9 -0.000000014 0.000001185 -0.000000165 4 8 -0.000000261 0.000001397 0.000000566 5 7 0.000000140 -0.000000928 0.000002404 6 7 0.000000178 -0.000000137 -0.000001336 7 7 -0.000000463 0.000000374 0.000003565 8 7 -0.000000263 -0.000000917 0.000004818 9 7 -0.000000269 0.000002476 -0.000000035 10 6 0.000000085 0.000000124 0.000000018 11 6 0.000000119 -0.000000383 -0.000001617 12 6 0.000000040 -0.000001272 0.000001307 13 6 0.000000123 0.000000324 0.000000111 14 6 0.000000035 0.000001025 -0.000002624 15 6 0.000000159 -0.000000997 -0.000001544 16 6 0.000000014 -0.000000844 -0.000000348 17 6 -0.000000358 0.000001771 0.000000128 18 6 0.000000241 -0.000001071 -0.000001195 19 6 0.000000008 -0.000000554 -0.000000569 20 6 -0.000000264 0.000002056 0.000000318 21 6 -0.000000028 -0.000001946 0.000003713 22 6 0.000000355 -0.000002551 -0.000001800 23 6 -0.000000122 0.000000888 -0.000000124 24 6 0.000000020 -0.000000327 -0.000001092 25 6 0.000000016 -0.000000094 0.000004634 26 6 0.000000197 -0.000001138 -0.000001156 27 6 -0.000000085 0.000001216 -0.000000670 28 6 0.000000164 -0.000000369 -0.000001002 29 6 -0.000000151 0.000001953 -0.000000425 30 6 -0.000000105 0.000001136 -0.000000512 31 6 -0.000000275 0.000001843 -0.000000213 32 1 0.000000222 -0.000001299 -0.000001957 33 1 0.000000091 -0.000001423 0.000001323 34 1 0.000000228 -0.000002399 0.000000840 35 1 -0.000000089 0.000001934 -0.000002259 36 1 -0.000000044 0.000001426 -0.000002704 37 1 0.000000150 0.000000667 -0.000003792 38 1 -0.000000259 0.000001343 0.000001687 39 1 -0.000000336 0.000002677 0.000000597 40 1 0.000000240 -0.000001469 -0.000000763 41 1 -0.000000384 0.000003200 0.000000534 42 1 0.000000118 -0.000002950 0.000003243 43 1 0.000000483 -0.000003463 -0.000001880 44 1 -0.000000478 0.000001031 0.000005650 45 1 0.000000343 -0.000002324 -0.000001460 46 1 -0.000000203 0.000001854 -0.000000625 47 1 0.000000161 -0.000001052 -0.000000992 48 1 -0.000000365 0.000003148 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000044 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 74 115 DE= -2.96D-11 DEPred=-5.25D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00055 0.00188 0.00270 0.00339 0.00455 Eigenvalues --- 0.00583 0.00998 0.01241 0.01473 0.01518 Eigenvalues --- 0.01646 0.01791 0.01916 0.01957 0.02072 Eigenvalues --- 0.02101 0.02134 0.02152 0.02172 0.02196 Eigenvalues --- 0.02202 0.02209 0.02224 0.02239 0.02253 Eigenvalues --- 0.02269 0.02278 0.02291 0.02349 0.02476 Eigenvalues --- 0.02519 0.02933 0.03113 0.03794 0.04777 Eigenvalues --- 0.04914 0.05000 0.05389 0.05488 0.05630 Eigenvalues --- 0.05712 0.05913 0.06455 0.06744 0.07252 Eigenvalues --- 0.07391 0.08175 0.09155 0.09253 0.12144 Eigenvalues --- 0.12774 0.14358 0.14858 0.15324 0.15982 Eigenvalues --- 0.15994 0.16000 0.16007 0.16010 0.16022 Eigenvalues --- 0.16060 0.16135 0.16228 0.16668 0.16958 Eigenvalues --- 0.17812 0.18339 0.20420 0.21468 0.21912 Eigenvalues --- 0.22476 0.22779 0.23296 0.23779 0.24055 Eigenvalues --- 0.24190 0.24411 0.24634 0.24980 0.25007 Eigenvalues --- 0.25029 0.25811 0.26326 0.26646 0.27055 Eigenvalues --- 0.28167 0.28527 0.29474 0.30927 0.31404 Eigenvalues --- 0.32467 0.33282 0.33948 0.34397 0.34496 Eigenvalues --- 0.34533 0.34561 0.34831 0.35368 0.35388 Eigenvalues --- 0.35408 0.35462 0.35486 0.35545 0.35583 Eigenvalues --- 0.35681 0.35921 0.35967 0.36199 0.36570 Eigenvalues --- 0.36959 0.41137 0.42167 0.42396 0.42660 Eigenvalues --- 0.43051 0.43840 0.45110 0.45694 0.46311 Eigenvalues --- 0.46666 0.47075 0.47637 0.47688 0.47841 Eigenvalues --- 0.48578 0.49107 0.50260 0.50720 0.52754 Eigenvalues --- 0.53077 0.54635 0.56075 0.57619 0.61729 Eigenvalues --- 0.63616 0.65721 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.24144486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29776 0.70224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 -0.00000 0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92532 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19143 0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 0.00000 -0.00000 0.00000 -0.00000 2.09264 A45 2.00047 0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 0.00000 -0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 -0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D86 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 -0.00000 -0.00000 0.00000 -0.00000 -0.00192 D89 -3.11928 -0.00000 -0.00004 0.00000 -0.00004 -3.11931 D90 0.02256 -0.00000 -0.00004 0.00000 -0.00004 0.02252 D91 0.02113 -0.00000 -0.00004 -0.00000 -0.00004 0.02109 D92 -3.12022 -0.00000 -0.00004 -0.00000 -0.00004 -3.12026 D93 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 -0.00000 -0.00001 0.00194 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D105 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D111 3.13977 0.00000 0.00000 -0.00000 0.00000 3.13978 D112 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.438762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701225 2.561151 2 9 0 -3.564277 -1.136555 1.728032 3 9 0 -6.998694 -1.092977 -1.444089 4 8 0 -0.864832 0.296938 -1.249643 5 7 0 -2.136037 2.031918 0.742846 6 7 0 1.551059 -1.019857 0.226888 7 7 0 -1.834010 2.740204 -0.365494 8 7 0 -3.515855 3.729762 0.760012 9 7 0 8.659853 0.910539 -1.678165 10 6 0 -1.554994 -0.206811 -0.135049 11 6 0 -0.884040 -1.559998 0.255009 12 6 0 -1.434372 0.798751 1.032767 13 6 0 -3.029966 -0.450543 -0.476198 14 6 0 -0.801517 -2.504270 -0.945450 15 6 0 0.479774 -1.381612 0.865127 16 6 0 -3.962329 -0.899199 0.459712 17 6 0 -3.507834 -0.231896 -1.769788 18 6 0 2.651016 -0.965471 1.052718 19 6 0 -5.296967 -1.122630 0.166481 20 6 0 -4.838911 -0.442221 -2.115267 21 6 0 -3.140292 2.632364 1.397631 22 6 0 2.402195 -1.304146 2.359774 23 6 0 -5.712392 -0.884580 -1.134752 24 6 0 3.947893 -0.566655 0.487973 25 6 0 -2.691342 3.746105 -0.312069 26 6 0 5.110713 -0.517430 1.271327 27 6 0 4.034014 -0.224330 -0.869235 28 6 0 6.322860 -0.138574 0.720266 29 6 0 5.241301 0.156041 -1.432122 30 6 0 6.395154 0.201116 -0.638448 31 6 0 7.643582 0.592215 -1.211633 32 1 0 -1.525264 -2.012112 1.017898 33 1 0 -0.377242 1.029862 1.187201 34 1 0 -1.850609 0.392118 1.954385 35 1 0 -0.146628 -2.086565 -1.711565 36 1 0 -1.792513 -2.664863 -1.377620 37 1 0 -0.401232 -3.472212 -0.633108 38 1 0 -1.066722 1.250781 -1.305415 39 1 0 -2.801717 0.106018 -2.519871 40 1 0 -5.983993 -1.469824 0.928908 41 1 0 -5.197440 -0.269365 -3.123681 42 1 0 -3.552962 2.246176 2.319350 43 1 0 3.084809 -1.343926 3.196550 44 1 0 -2.712754 4.514238 -1.073045 45 1 0 5.075792 -0.778088 2.323864 46 1 0 3.135950 -0.261051 -1.475328 47 1 0 7.215845 -0.104371 1.335074 48 1 0 5.296866 0.419025 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744390 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057232 3.612434 6.180056 2.931916 0.000000 6 N 2.560017 5.332328 8.711819 3.122599 4.813961 7 N 5.913716 4.733490 6.521549 2.773189 1.349557 8 N 7.137426 4.961899 6.344055 4.780263 2.187891 9 N 9.346041 12.853876 15.787937 9.554044 11.120703 10 C 3.849519 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655159 2.960625 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906508 14 C 3.917955 4.080563 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222215 1.350340 3.589083 3.734585 3.465105 17 C 6.249056 3.613355 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968310 4.388135 5.656521 19 C 6.530159 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133880 4.647117 21 C 5.939129 3.807056 6.069662 4.199999 1.340823 22 C 1.710497 6.002164 10.143504 5.124922 5.859977 23 C 7.489833 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635131 11.128236 5.189164 6.620554 25 C 7.055222 5.363245 6.576585 4.013968 2.087977 26 C 4.698415 8.709039 12.423465 6.536484 7.700250 27 C 4.972846 8.081583 11.081771 4.941166 6.764539 28 C 6.072905 9.988346 13.529934 7.465463 8.732954 29 C 6.289797 9.444341 12.303563 6.110484 7.916723 30 C 6.761410 10.323752 13.480315 7.286298 8.834083 31 C 8.185730 11.715220 14.740765 8.513621 10.076392 32 H 2.767327 2.329907 6.071624 3.302971 4.099131 33 H 3.258640 3.891408 7.434633 2.590971 2.072420 34 H 3.393646 2.307539 6.344912 3.353597 2.058699 35 H 4.382888 4.941019 6.928893 2.531852 5.190740 36 H 4.786462 3.888437 5.438710 3.106321 5.164701 37 H 3.829691 4.586407 7.060096 3.847276 5.932811 38 H 5.193028 4.597711 6.379711 0.976569 2.439053 39 H 6.457729 4.491120 4.495499 2.324102 3.846757 40 H 6.933490 2.569960 2.608207 5.837237 5.206110 41 H 8.351490 5.192143 2.596899 4.754388 5.442253 42 H 5.844791 3.434044 6.098073 4.874760 2.130481 43 H 2.445334 6.812481 11.102952 6.169338 6.683877 44 H 7.989655 6.364164 7.067377 4.607779 3.129213 45 H 4.428914 8.668005 12.652661 7.015458 7.899761 46 H 4.904781 7.478039 10.168780 4.045805 6.162130 47 H 6.771400 10.836552 14.517376 8.493477 9.611044 48 H 7.113951 9.933460 12.431676 6.285136 8.261745 6 7 8 9 10 6 N 0.000000 7 N 5.093885 0.000000 8 N 6.965394 2.252685 0.000000 9 N 7.608587 10.732751 12.733444 0.000000 10 C 3.231038 2.969149 4.488063 10.390995 0.000000 11 C 2.494444 4.447382 5.929843 10.046223 1.559949 12 C 3.587419 2.425713 3.605245 10.452513 1.545800 13 C 4.669501 3.409315 4.386257 11.830010 1.533406 14 C 3.018687 5.376513 7.009949 10.085401 2.550058 15 C 1.298410 4.884402 6.488623 8.867693 2.553583 16 C 5.519621 4.296040 4.660128 12.929237 2.574570 17 C 5.495452 3.688781 4.700498 12.221545 2.546877 18 C 1.376538 5.988222 7.756364 6.861724 4.435862 19 C 6.849064 5.215031 5.202916 14.224251 3.864196 20 C 6.830159 4.713699 5.236711 13.573417 3.841978 21 C 6.059549 2.196954 1.323589 12.315381 3.594884 22 C 2.313969 6.459820 7.932388 7.769689 4.804959 23 C 7.391217 5.364015 5.450417 14.494108 4.329288 24 C 2.453236 6.715216 8.616306 5.392293 5.549721 25 C 6.403346 1.322766 1.352570 11.779486 4.116815 26 C 3.743584 7.843503 9.629006 4.830630 6.819533 27 C 2.828323 6.593628 8.676970 4.831220 5.637051 28 C 4.877516 8.717842 10.571940 3.509223 7.924443 29 C 4.213423 7.607602 9.709001 3.509459 6.928468 30 C 5.069993 8.616299 10.612970 2.590976 7.976506 31 C 6.464283 9.754720 11.758598 1.162664 9.295766 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973533 2.730989 4.162072 9.481226 2.159816 34 H 4.068079 3.300852 3.916560 11.132565 2.193591 35 H 2.788837 5.287425 7.161706 9.302573 2.828846 36 H 4.057088 5.499169 6.959210 11.051053 2.764492 37 H 3.250397 6.381112 7.969322 10.119482 3.498868 38 H 3.789001 1.921084 4.050874 9.739660 1.932029 39 H 5.268675 3.537899 4.939549 11.520560 2.709161 40 H 7.581050 6.051625 5.758118 15.063373 4.726864 41 H 7.571776 5.289401 5.822698 13.982355 4.712032 42 H 6.410648 3.226026 2.152659 12.919632 4.004135 43 H 3.358021 7.318678 8.674548 7.741225 5.824118 44 H 7.106063 2.102384 2.149528 11.945251 4.950611 45 H 4.108467 8.207094 9.827652 5.631446 7.095064 46 H 2.446467 5.910986 8.072783 5.650422 4.878959 47 H 5.844312 9.637604 11.410551 3.492106 8.893783 48 H 4.842074 7.792411 9.957060 3.492742 7.270018 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813328 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450086 5.905615 4.275577 2.218706 19 C 4.435432 4.400205 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896137 2.530894 3.609393 6.111047 5.431430 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526060 24 C 4.938479 5.579418 7.045113 5.325968 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169028 6.680372 8.326402 6.619372 4.728362 27 C 5.218734 5.879417 7.078522 5.346615 4.120672 28 C 7.360456 7.819903 9.434205 7.689465 5.975600 29 C 6.581109 7.145163 8.348389 6.620404 5.505803 30 C 7.542310 8.028175 9.449014 7.694506 6.305354 31 C 8.916468 9.353568 10.749551 8.998820 7.715509 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743844 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762054 3.869205 2.130365 3.645984 4.943625 40 H 5.145075 5.084906 3.426300 5.607260 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086415 2.870324 3.919300 6.387183 5.615921 43 H 4.944807 5.449405 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821699 8.582013 6.943405 4.859582 46 H 4.565265 5.319921 6.249215 4.562504 3.713308 47 H 8.300212 8.702486 10.410437 8.674007 6.872180 48 H 7.043974 7.603639 8.609303 6.935446 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814404 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745313 4.286212 6.826611 4.501883 4.967779 22 C 6.654426 7.289132 1.372956 8.007533 8.555847 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917259 7.797269 1.469653 9.267141 9.165165 25 C 4.877490 4.314637 7.252750 5.542822 5.040402 26 C 9.117267 9.143810 2.509709 10.483643 10.510456 27 C 8.134067 7.595428 2.481104 9.431164 8.962637 28 C 10.316567 10.141579 3.778455 11.674564 11.520312 29 C 9.455124 8.764238 3.760558 10.735252 10.121031 30 C 10.473495 9.976802 4.270777 11.794317 11.348968 31 C 11.820105 11.195748 5.699069 13.126222 12.557836 32 H 2.736683 3.856286 4.305576 3.967598 4.823021 33 H 4.135622 4.487363 3.629020 5.466150 5.742805 34 H 2.891524 4.123743 4.787554 4.167547 5.117435 35 H 4.547951 3.839387 4.089612 5.566168 4.988422 36 H 3.346859 3.002574 5.342230 4.128430 3.842499 37 H 4.527258 4.630623 4.294412 5.488908 5.574104 38 H 4.015299 2.893613 4.928909 5.068977 4.213255 39 H 3.351924 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165456 8.917686 3.400460 1.084122 42 H 3.676849 4.781624 7.099885 4.361795 5.342937 43 H 7.572993 8.328509 2.219780 8.915406 9.581952 44 H 5.763340 4.862447 7.957142 6.323675 5.493019 45 H 9.229158 9.525489 2.744169 10.600337 10.868303 46 H 7.384929 6.650370 2.668780 8.634347 8.002546 47 H 11.240533 11.164843 4.653911 12.608447 12.543370 48 H 9.804630 8.857500 4.628133 11.028440 10.178951 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039598 8.845013 0.000000 24 C 7.829659 2.537068 9.800786 0.000000 25 C 2.089270 7.654274 5.589883 7.957350 0.000000 26 C 8.832680 3.023196 11.093404 1.402932 9.030888 27 C 8.047984 3.775624 9.772351 1.402361 7.829764 28 C 9.883732 4.406605 12.200201 2.424394 9.869767 29 C 9.186445 4.956929 11.007029 2.425275 8.778947 30 C 10.048945 5.215254 12.166253 2.801318 9.758990 31 C 11.281064 6.619915 13.437592 4.229629 10.842827 32 H 4.931903 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814157 6.125388 4.663108 3.870510 34 H 2.644232 4.596519 5.107454 6.057411 4.134354 35 H 6.395108 4.866670 5.723216 4.890112 6.515689 36 H 6.130182 5.780591 4.312058 6.390240 6.560778 37 H 6.992296 4.638648 5.929242 5.349202 7.579695 38 H 3.676264 5.656381 5.115773 5.627227 3.138912 39 H 4.673743 7.271876 3.372220 7.420029 4.258733 40 H 5.013410 8.508994 2.162167 9.982610 6.291859 41 H 5.752751 9.428334 2.144646 9.837150 5.505423 42 H 1.081205 6.933276 5.137664 8.217590 3.149054 43 H 7.602557 1.080620 9.816410 2.947110 8.460659 44 H 3.135040 8.473520 6.176477 8.521530 1.081467 45 H 8.943887 2.725096 11.329531 2.165031 9.367222 46 H 7.484447 4.041590 8.876819 2.146438 7.167134 47 H 10.711826 5.065639 13.185146 3.407462 10.756004 48 H 9.546981 5.899340 11.167868 3.408633 8.921573 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702529 5.026043 6.817231 6.260386 7.062942 34 H 7.053641 6.556037 8.283132 7.862528 8.645916 35 H 6.244956 4.653516 7.180721 5.842701 7.012843 36 H 7.699540 6.337434 8.754573 7.578588 8.706210 37 H 6.537519 5.502354 7.626151 6.755799 7.725556 38 H 6.922924 5.327637 7.787145 6.403567 7.564802 39 H 8.795931 7.039953 9.685877 8.116392 9.387823 40 H 11.140773 10.254026 12.380404 11.585557 12.589358 41 H 11.208731 9.502857 12.145384 10.583461 11.865325 42 H 9.153968 8.592594 10.284744 9.786790 10.578083 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592726 8.247087 10.320220 9.076883 10.086916 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383290 3.255798 0.000000 34 H 10.010164 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262411 4.742005 0.000000 36 H 9.983787 2.497200 4.715113 4.522252 1.776199 37 H 9.031794 2.474098 4.856210 4.871228 1.774236 38 H 8.735669 4.031688 2.595635 3.460936 3.485600 39 H 10.538128 4.316435 4.524815 4.583168 3.536986 40 H 13.947929 4.492468 6.144169 4.647935 6.436404 41 H 13.011153 5.802992 6.595908 6.117646 5.550404 42 H 11.856054 4.892684 3.584184 2.543371 6.828180 43 H 6.630470 5.142545 4.653832 5.377283 5.923115 44 H 11.074979 6.955244 4.764893 5.186570 7.110788 45 H 4.579412 6.841221 5.856301 7.034268 6.728334 46 H 4.595253 5.568599 4.593259 6.087309 3.763460 47 H 2.674679 8.952489 7.678758 9.101134 8.210793 48 H 2.674657 8.044198 6.785278 8.413009 6.041932 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162437 4.703821 2.407403 0.000000 40 H 4.931196 6.133244 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762327 2.498997 4.299214 42 H 6.394144 7.165918 4.506786 5.344409 4.653160 43 H 6.815876 5.598961 6.650970 8.332526 9.348862 44 H 7.244246 8.325868 3.662454 4.640434 7.107589 45 H 8.027111 6.782314 7.417443 9.289701 11.168852 46 H 5.484305 4.851036 4.469559 6.040007 9.508672 47 H 9.750145 8.557801 8.798269 10.735754 13.276489 48 H 7.809726 7.143715 6.524884 8.104713 11.935979 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473569 7.597257 0.000000 44 H 5.767290 4.166341 9.282201 0.000000 45 H 11.639323 9.143390 2.246278 10.010452 0.000000 46 H 8.494852 8.088715 4.796006 7.561253 4.296996 47 H 13.190806 11.066213 4.697558 11.211943 2.451821 48 H 10.536348 10.233367 6.345079 9.105665 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760337 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3867972933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1634 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1445 723. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002900 -0.000001918 2 9 0.000000297 -0.000002226 -0.000000704 3 9 -0.000000129 0.000001165 -0.000000192 4 8 -0.000000226 0.000001370 0.000000553 5 7 0.000000024 -0.000000976 0.000002626 6 7 0.000000151 -0.000000141 -0.000001259 7 7 -0.000000331 0.000000251 0.000003584 8 7 -0.000000177 -0.000001021 0.000004781 9 7 -0.000000296 0.000002477 -0.000000016 10 6 -0.000000005 0.000000024 0.000000091 11 6 0.000000113 -0.000000352 -0.000001565 12 6 0.000000046 -0.000001242 0.000001246 13 6 -0.000000019 0.000000312 0.000000002 14 6 0.000000031 0.000000999 -0.000002625 15 6 0.000000195 -0.000001001 -0.000001532 16 6 0.000000127 -0.000000812 -0.000000374 17 6 -0.000000228 0.000001761 0.000000314 18 6 0.000000205 -0.000001056 -0.000001318 19 6 0.000000070 -0.000000558 -0.000000476 20 6 -0.000000260 0.000002070 0.000000259 21 6 0.000000079 -0.000001937 0.000003572 22 6 0.000000390 -0.000002557 -0.000001743 23 6 -0.000000079 0.000000898 -0.000000118 24 6 0.000000077 -0.000000326 -0.000001079 25 6 -0.000000236 0.000000133 0.000004705 26 6 0.000000220 -0.000001137 -0.000001189 27 6 -0.000000117 0.000001231 -0.000000662 28 6 0.000000102 -0.000000434 -0.000000889 29 6 -0.000000230 0.000001971 -0.000000447 30 6 -0.000000114 0.000001128 -0.000000487 31 6 -0.000000165 0.000001872 -0.000000286 32 1 0.000000263 -0.000001285 -0.000001982 33 1 0.000000084 -0.000001410 0.000001330 34 1 0.000000244 -0.000002380 0.000000808 35 1 -0.000000090 0.000001929 -0.000002263 36 1 -0.000000024 0.000001428 -0.000002699 37 1 0.000000146 0.000000669 -0.000003801 38 1 -0.000000254 0.000001384 0.000001670 39 1 -0.000000356 0.000002668 0.000000598 40 1 0.000000220 -0.000001474 -0.000000758 41 1 -0.000000403 0.000003199 0.000000508 42 1 0.000000142 -0.000002915 0.000003198 43 1 0.000000489 -0.000003462 -0.000001869 44 1 -0.000000458 0.000001028 0.000005628 45 1 0.000000373 -0.000002340 -0.000001470 46 1 -0.000000187 0.000001868 -0.000000621 47 1 0.000000182 -0.000001066 -0.000000994 48 1 -0.000000362 0.000003172 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000018 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 74 116 DE= 6.14D-11 DEPred=-1.44D-11 R=-4.27D+00 Trust test=-4.27D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00053 0.00176 0.00273 0.00333 0.00455 Eigenvalues --- 0.00579 0.00997 0.01237 0.01471 0.01521 Eigenvalues --- 0.01648 0.01791 0.01920 0.01957 0.02071 Eigenvalues --- 0.02100 0.02134 0.02150 0.02172 0.02196 Eigenvalues --- 0.02202 0.02208 0.02224 0.02239 0.02253 Eigenvalues --- 0.02269 0.02278 0.02291 0.02348 0.02476 Eigenvalues --- 0.02519 0.02933 0.03079 0.03798 0.04773 Eigenvalues --- 0.04893 0.04999 0.05385 0.05476 0.05629 Eigenvalues --- 0.05707 0.05902 0.06434 0.06740 0.07239 Eigenvalues --- 0.07391 0.08176 0.09123 0.09246 0.12111 Eigenvalues --- 0.12729 0.14358 0.14604 0.15217 0.15979 Eigenvalues --- 0.15992 0.16000 0.16007 0.16008 0.16019 Eigenvalues --- 0.16063 0.16124 0.16236 0.16654 0.16954 Eigenvalues --- 0.17795 0.18323 0.20330 0.21465 0.21866 Eigenvalues --- 0.22473 0.22775 0.23296 0.23724 0.24053 Eigenvalues --- 0.24167 0.24372 0.24632 0.24983 0.25007 Eigenvalues --- 0.25022 0.25752 0.26261 0.26651 0.27031 Eigenvalues --- 0.28046 0.28465 0.29470 0.30835 0.31348 Eigenvalues --- 0.32458 0.33233 0.33930 0.34393 0.34489 Eigenvalues --- 0.34532 0.34549 0.34827 0.35367 0.35384 Eigenvalues --- 0.35408 0.35462 0.35487 0.35539 0.35581 Eigenvalues --- 0.35673 0.35921 0.35973 0.36120 0.36562 Eigenvalues --- 0.36824 0.41052 0.42138 0.42404 0.42597 Eigenvalues --- 0.43030 0.43685 0.45098 0.45673 0.46285 Eigenvalues --- 0.46612 0.47061 0.47635 0.47689 0.47820 Eigenvalues --- 0.48505 0.49075 0.49997 0.50673 0.52673 Eigenvalues --- 0.53032 0.54540 0.56075 0.57606 0.61605 Eigenvalues --- 0.63552 0.65624 1.26962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.73331917D-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: 0.74846 0.25154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 -0.00000 0.00000 -0.00000 1.92040 A19 1.90043 0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 -0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 -0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 -0.00000 -0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 -0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 -0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.500456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701245 2.561147 2 9 0 -3.564275 -1.136542 1.728037 3 9 0 -6.998699 -1.092970 -1.444075 4 8 0 -0.864833 0.296927 -1.249651 5 7 0 -2.136026 2.031918 0.742836 6 7 0 1.551057 -1.019860 0.226888 7 7 0 -1.834003 2.740198 -0.365508 8 7 0 -3.515838 3.729767 0.760003 9 7 0 8.659844 0.910570 -1.678153 10 6 0 -1.554992 -0.206815 -0.135054 11 6 0 -0.884042 -1.560004 0.255007 12 6 0 -1.434363 0.798750 1.032759 13 6 0 -3.029967 -0.450545 -0.476197 14 6 0 -0.801521 -2.504278 -0.945450 15 6 0 0.479772 -1.381620 0.865125 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507837 -0.231903 -1.769788 18 6 0 2.651014 -0.965479 1.052718 19 6 0 -5.296969 -1.122619 0.166490 20 6 0 -4.838915 -0.442225 -2.115262 21 6 0 -3.140274 2.632371 1.397624 22 6 0 2.402193 -1.304164 2.359772 23 6 0 -5.712395 -0.884575 -1.134742 24 6 0 3.947890 -0.566657 0.487975 25 6 0 -2.691331 3.746103 -0.312083 26 6 0 5.110712 -0.517442 1.271327 27 6 0 4.034008 -0.224314 -0.869228 28 6 0 6.322858 -0.138578 0.720269 29 6 0 5.241293 0.156066 -1.432113 30 6 0 6.395147 0.201130 -0.638441 31 6 0 7.643574 0.592239 -1.211623 32 1 0 -1.525267 -2.012114 1.017897 33 1 0 -0.377232 1.029858 1.187188 34 1 0 -1.850598 0.392121 1.954380 35 1 0 -0.146632 -2.086577 -1.711566 36 1 0 -1.792518 -2.664869 -1.377619 37 1 0 -0.401239 -3.472221 -0.633105 38 1 0 -1.066722 1.250770 -1.305427 39 1 0 -2.801720 0.106004 -2.519874 40 1 0 -5.983994 -1.469807 0.928921 41 1 0 -5.197446 -0.269374 -3.123676 42 1 0 -3.552940 2.246189 2.319349 43 1 0 3.084808 -1.343948 3.196548 44 1 0 -2.712745 4.514232 -1.073063 45 1 0 5.075794 -0.778115 2.323861 46 1 0 3.135942 -0.261027 -1.475319 47 1 0 7.215844 -0.104384 1.335075 48 1 0 5.296856 0.419065 -2.483123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596159 4.267136 6.292370 0.000000 5 N 5.057242 3.612431 6.180057 2.931916 0.000000 6 N 2.560017 5.332325 8.711819 3.122599 4.813952 7 N 5.913729 4.733486 6.521546 2.773188 1.349557 8 N 7.137435 4.961895 6.344058 4.780264 2.187891 9 N 9.346041 12.853867 15.787936 9.554038 11.120675 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363492 2.390096 3.835016 12 C 3.655168 2.960624 6.377707 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080569 6.375377 2.818385 5.020785 15 C 1.747005 4.142342 7.832193 3.016250 4.302278 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249058 3.613355 3.610214 2.745117 3.649661 18 C 2.535363 6.254210 9.968309 4.388138 5.656515 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939137 3.807053 6.069667 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124928 5.859979 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128236 5.189164 6.620542 25 C 7.055234 5.363240 6.576584 4.013969 2.087977 26 C 4.698416 8.709034 12.423465 6.536488 7.700244 27 C 4.972845 8.081575 11.081770 4.941159 6.764514 28 C 6.072906 9.988340 13.529934 7.465464 8.732942 29 C 6.289797 9.444333 12.303562 6.110475 7.916695 30 C 6.761411 10.323744 13.480314 7.286294 8.834061 31 C 8.185730 11.715212 14.740765 8.513616 10.076367 32 H 2.767325 2.329909 6.071621 3.302971 4.099131 33 H 3.258653 3.891408 7.434633 2.590971 2.072421 34 H 3.393652 2.307538 6.344914 3.353597 2.058699 35 H 4.382884 4.941024 6.928898 2.531851 5.190740 36 H 4.786458 3.888446 5.438714 3.106318 5.164701 37 H 3.829682 4.586413 7.060098 3.847275 5.932811 38 H 5.193039 4.597710 6.379710 0.976569 2.439054 39 H 6.457732 4.491120 4.495499 2.324101 3.846761 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442256 42 H 5.844796 3.434043 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169345 6.683882 44 H 7.989667 6.364159 7.067374 4.607779 3.129213 45 H 4.428915 8.668003 12.652662 7.015465 7.899764 46 H 4.904781 7.478030 10.168778 4.045793 6.162098 47 H 6.771401 10.836547 14.517376 8.493480 9.611035 48 H 7.113951 9.933450 12.431675 6.285124 8.261709 6 7 8 9 10 6 N 0.000000 7 N 5.093879 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608587 10.732726 12.733409 0.000000 10 C 3.231035 2.969148 4.488064 10.390986 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587409 2.425713 3.605245 10.452491 1.545800 13 C 4.669500 3.409313 4.386259 11.830005 1.533406 14 C 3.018691 5.376511 7.009950 10.085409 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553584 16 C 5.519619 4.296036 4.660127 12.929230 2.574570 17 C 5.495452 3.688780 4.700503 12.221542 2.546877 18 C 1.376538 5.988220 7.756357 6.861724 4.435861 19 C 6.849063 5.215027 5.202917 14.224247 3.864196 20 C 6.830159 4.713698 5.236717 13.573416 3.841978 21 C 6.059538 2.196954 1.323589 12.315348 3.594885 22 C 2.313969 6.459828 7.932390 7.769689 4.804961 23 C 7.391216 5.364012 5.450420 14.494106 4.329288 24 C 2.453236 6.715207 8.616292 5.392293 5.549717 25 C 6.403339 1.322766 1.352570 11.779455 4.116815 26 C 3.743584 7.843502 9.628998 4.830630 6.819532 27 C 2.828323 6.593604 8.676941 4.831220 5.637042 28 C 4.877516 8.717835 10.571925 3.509222 7.924440 29 C 4.213422 7.607575 9.708967 3.509459 6.928459 30 C 5.069993 8.616280 10.612942 2.590976 7.976499 31 C 6.464282 9.754697 11.758566 1.162664 9.295758 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973520 2.730990 4.162071 9.481200 2.159816 34 H 4.068068 3.300852 3.916560 11.132541 2.193591 35 H 2.788841 5.287423 7.161707 9.302581 2.828847 36 H 4.057092 5.499167 6.959212 11.051061 2.764492 37 H 3.250404 6.381110 7.969323 10.119497 3.498868 38 H 3.789000 1.921083 4.050875 9.739648 1.932029 39 H 5.268675 3.537901 4.939556 11.520559 2.709161 40 H 7.581049 6.051620 5.758116 15.063367 4.726865 41 H 7.571777 5.289400 5.822705 13.982356 4.712032 42 H 6.410636 3.226026 2.152659 12.919597 4.004137 43 H 3.358020 7.318688 8.674552 7.741226 5.824121 44 H 7.106057 2.102384 2.149528 11.945220 4.950610 45 H 4.108467 8.207102 9.827654 5.631446 7.095067 46 H 2.446467 5.910955 8.072749 5.650423 4.878946 47 H 5.844312 9.637602 11.410539 3.492106 8.893781 48 H 4.842073 7.792375 9.957017 3.492742 7.270005 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813332 4.486575 17 C 3.570426 3.635355 1.396259 3.628686 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571912 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579406 7.045111 5.325973 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680366 8.326402 6.619375 4.728363 27 C 5.218734 5.879396 7.078516 5.346624 4.120671 28 C 7.360457 7.819892 9.434203 7.689469 5.975600 29 C 6.581109 7.145140 8.348382 6.620414 5.505803 30 C 7.542310 8.028157 9.449010 7.694513 6.305353 31 C 8.916467 9.353548 10.749546 8.998828 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645981 4.943625 40 H 5.145077 5.084906 3.426300 5.607265 6.464682 41 H 5.629092 5.707682 3.426358 5.391068 7.026978 42 H 5.086416 2.870324 3.919305 6.387186 5.615917 43 H 4.944806 5.449407 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821700 8.582015 6.943404 4.859583 46 H 4.565264 5.319894 6.249207 4.562516 3.713307 47 H 8.300212 8.702479 10.410436 8.674009 6.872180 48 H 7.043973 7.603611 8.609294 6.935458 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286218 6.826602 4.501885 4.967785 22 C 6.654424 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797269 1.469653 9.267138 9.165166 25 C 4.877487 4.314639 7.252747 5.542819 5.040403 26 C 9.117265 9.143812 2.509710 10.483641 10.510458 27 C 8.134062 7.595425 2.481104 9.431161 8.962636 28 C 10.316564 10.141580 3.778455 11.674561 11.520313 29 C 9.455118 8.764235 3.760558 10.735247 10.121029 30 C 10.473490 9.976801 4.270777 11.794313 11.348968 31 C 11.820099 11.195746 5.699069 13.126218 12.557835 32 H 2.736682 3.856283 4.305576 3.967597 4.823017 33 H 4.135622 4.487363 3.629012 5.466150 5.742806 34 H 2.891524 4.123745 4.787544 4.167548 5.117437 35 H 4.547956 3.839389 4.089614 5.566173 4.988425 36 H 3.346865 3.002572 5.342232 4.128436 3.842499 37 H 4.527262 4.630622 4.294416 5.488911 5.574103 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781632 7.099873 4.361801 5.342946 43 H 7.572991 8.328511 2.219779 8.915403 9.581952 44 H 5.763336 4.862447 7.957140 6.323670 5.493018 45 H 9.229158 9.525493 2.744170 10.600337 10.868307 46 H 7.384922 6.650365 2.668779 8.634342 8.002543 47 H 11.240531 11.164845 4.653911 12.608445 12.543372 48 H 9.804622 8.857495 4.628133 11.028434 10.178948 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039603 8.845012 0.000000 24 C 7.829643 2.537068 9.800785 0.000000 25 C 2.089270 7.654280 5.589882 7.957339 0.000000 26 C 8.832670 3.023196 11.093404 1.402932 9.030885 27 C 8.047956 3.775624 9.772349 1.402361 7.829738 28 C 9.883716 4.406605 12.200201 2.424394 9.869757 29 C 9.186412 4.956929 11.007027 2.425275 8.778915 30 C 10.048919 5.215254 12.166251 2.801318 9.758967 31 C 11.281033 6.619916 13.437590 4.229629 10.842799 32 H 4.931904 4.210317 4.841202 5.685561 6.023754 33 H 3.201052 3.814160 6.125388 4.663093 3.870511 34 H 2.644231 4.596516 5.107456 6.057397 4.134354 35 H 6.395109 4.866669 5.723221 4.890117 6.515689 36 H 6.130185 5.780589 4.312062 6.390244 6.560777 37 H 6.992297 4.638644 5.929243 5.349210 7.579695 38 H 3.676265 5.656390 5.115771 5.627225 3.138912 39 H 4.673750 7.271880 3.372220 7.420031 4.258737 40 H 5.013410 8.508990 2.162167 9.982607 6.291855 41 H 5.752759 9.428335 2.144646 9.837152 5.505426 42 H 1.081205 6.933271 5.137672 8.217571 3.149054 43 H 7.602558 1.080620 9.816409 2.947110 8.460667 44 H 3.135041 8.473528 6.176474 8.521521 1.081467 45 H 8.943887 2.725098 11.329532 2.165031 9.367229 46 H 7.484414 4.041590 8.876817 2.146438 7.167100 47 H 10.711813 5.065640 13.185146 3.407463 10.755998 48 H 9.546941 5.899340 11.167865 3.408633 8.921532 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515976 8.388973 33 H 5.702521 5.026015 6.817218 6.260357 7.062920 34 H 7.053631 6.556016 8.283119 7.862504 8.645896 35 H 6.244958 4.653526 7.180725 5.842711 7.012851 36 H 7.699542 6.337442 8.754576 7.578597 8.706216 37 H 6.537522 5.502370 7.626158 6.755816 7.725569 38 H 6.922928 5.327625 7.787144 6.403552 7.564794 39 H 8.795935 7.039951 9.685880 8.116390 9.387823 40 H 11.140770 10.254022 12.380400 11.585552 12.589353 41 H 11.208734 9.502857 12.145386 10.583461 11.865327 42 H 9.153954 8.592565 10.284724 9.786757 10.578054 43 H 2.914425 4.322626 4.250863 5.322120 5.296485 44 H 9.592726 8.247062 10.320213 9.076852 10.086895 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383266 3.255801 0.000000 34 H 10.010142 2.600612 1.779354 0.000000 35 H 8.253079 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715112 4.522254 1.776199 37 H 9.031808 2.474098 4.856209 4.871228 1.774236 38 H 8.735658 4.031688 2.595636 3.460937 3.485599 39 H 10.538127 4.316431 4.524815 4.583170 3.536986 40 H 13.947924 4.492467 6.144169 4.647935 6.436411 41 H 13.011154 5.802987 6.595909 6.117648 5.550406 42 H 11.856021 4.892686 3.584183 2.543371 6.828182 43 H 6.630471 5.142544 4.653837 5.377281 5.923114 44 H 11.074953 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856303 7.034265 6.728333 46 H 4.595253 5.568600 4.593225 6.087284 3.763474 47 H 2.674679 8.952489 7.678749 9.101123 8.210795 48 H 2.674657 8.044199 6.785243 8.412982 6.041945 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282099 4.762326 2.498997 4.299214 42 H 6.394150 7.165920 4.506788 5.344417 4.653164 43 H 6.815874 5.598957 6.650980 8.332529 9.348858 44 H 7.244244 8.325867 3.662454 4.640437 7.107583 45 H 8.027110 6.782312 7.417453 9.289707 11.168850 46 H 5.484316 4.851056 4.469539 6.040003 9.508668 47 H 9.750148 8.557805 8.798272 10.735757 13.276486 48 H 7.809738 7.143736 6.524862 8.104708 11.935973 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473570 7.597253 0.000000 44 H 5.767291 4.166342 9.282212 0.000000 45 H 11.639327 9.143385 2.246280 10.010463 0.000000 46 H 8.494851 8.088682 4.796006 7.561220 4.296996 47 H 13.190809 11.066196 4.697559 11.211941 2.451821 48 H 10.536348 10.233328 6.345079 9.105623 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760335 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870501726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 801. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 801. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000419 -0.000002891 -0.000001940 2 9 0.000000282 -0.000002221 -0.000000810 3 9 -0.000000225 0.000001143 -0.000000221 4 8 -0.000000156 0.000001357 0.000000583 5 7 -0.000000028 -0.000001061 0.000002731 6 7 0.000000038 -0.000000224 -0.000001230 7 7 -0.000000186 0.000000150 0.000003627 8 7 -0.000000127 -0.000001075 0.000004749 9 7 -0.000000252 0.000002466 -0.000000047 10 6 -0.000000098 0.000000015 0.000000089 11 6 0.000000148 -0.000000379 -0.000001507 12 6 0.000000067 -0.000001216 0.000001164 13 6 -0.000000164 0.000000298 -0.000000019 14 6 0.000000024 0.000000998 -0.000002649 15 6 0.000000233 -0.000000947 -0.000001580 16 6 0.000000264 -0.000000775 -0.000000384 17 6 -0.000000140 0.000001766 0.000000455 18 6 0.000000196 -0.000001046 -0.000001414 19 6 0.000000153 -0.000000579 -0.000000375 20 6 -0.000000237 0.000002096 0.000000202 21 6 0.000000121 -0.000001876 0.000003424 22 6 0.000000441 -0.000002526 -0.000001699 23 6 -0.000000080 0.000000900 -0.000000138 24 6 0.000000125 -0.000000318 -0.000001020 25 6 -0.000000468 0.000000281 0.000004829 26 6 0.000000203 -0.000001110 -0.000001198 27 6 -0.000000120 0.000001232 -0.000000705 28 6 0.000000083 -0.000000405 -0.000000969 29 6 -0.000000138 0.000001955 -0.000000406 30 6 -0.000000022 0.000001130 -0.000000528 31 6 -0.000000360 0.000001838 -0.000000180 32 1 0.000000286 -0.000001282 -0.000002000 33 1 0.000000086 -0.000001407 0.000001343 34 1 0.000000240 -0.000002374 0.000000792 35 1 -0.000000095 0.000001920 -0.000002258 36 1 0.000000003 0.000001435 -0.000002686 37 1 0.000000141 0.000000675 -0.000003806 38 1 -0.000000260 0.000001391 0.000001679 39 1 -0.000000372 0.000002672 0.000000613 40 1 0.000000201 -0.000001491 -0.000000757 41 1 -0.000000425 0.000003204 0.000000494 42 1 0.000000150 -0.000002899 0.000003143 43 1 0.000000547 -0.000003468 -0.000001809 44 1 -0.000000434 0.000001020 0.000005632 45 1 0.000000338 -0.000002316 -0.000001464 46 1 -0.000000186 0.000001864 -0.000000623 47 1 0.000000164 -0.000001055 -0.000000988 48 1 -0.000000376 0.000003136 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000040 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 74 117 DE= -1.41D-11 DEPred=-2.50D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00044 0.00195 0.00300 0.00351 0.00462 Eigenvalues --- 0.00590 0.00996 0.01241 0.01473 0.01532 Eigenvalues --- 0.01643 0.01795 0.01916 0.01962 0.02071 Eigenvalues --- 0.02108 0.02134 0.02154 0.02172 0.02196 Eigenvalues --- 0.02202 0.02208 0.02227 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02348 0.02477 Eigenvalues --- 0.02520 0.02934 0.03173 0.03797 0.04786 Eigenvalues --- 0.04927 0.05003 0.05386 0.05540 0.05635 Eigenvalues --- 0.05726 0.05918 0.06462 0.06757 0.07254 Eigenvalues --- 0.07423 0.08177 0.09206 0.09257 0.12182 Eigenvalues --- 0.12795 0.14415 0.14934 0.15723 0.15983 Eigenvalues --- 0.15992 0.16001 0.16007 0.16012 0.16022 Eigenvalues --- 0.16069 0.16188 0.16251 0.16767 0.16957 Eigenvalues --- 0.17853 0.18336 0.20510 0.21474 0.21922 Eigenvalues --- 0.22479 0.22786 0.23310 0.23880 0.24080 Eigenvalues --- 0.24234 0.24497 0.24671 0.24995 0.25009 Eigenvalues --- 0.25037 0.25802 0.26355 0.26665 0.27094 Eigenvalues --- 0.28293 0.28655 0.29486 0.31084 0.31475 Eigenvalues --- 0.32499 0.33337 0.33968 0.34395 0.34500 Eigenvalues --- 0.34534 0.34581 0.34829 0.35367 0.35406 Eigenvalues --- 0.35412 0.35462 0.35490 0.35555 0.35587 Eigenvalues --- 0.35689 0.35937 0.35977 0.36176 0.36585 Eigenvalues --- 0.37246 0.41188 0.42156 0.42463 0.42712 Eigenvalues --- 0.43070 0.44225 0.45145 0.45689 0.46310 Eigenvalues --- 0.46752 0.47168 0.47642 0.47702 0.47944 Eigenvalues --- 0.48709 0.49126 0.50593 0.51168 0.52721 Eigenvalues --- 0.53139 0.55188 0.56164 0.57692 0.61713 Eigenvalues --- 0.63683 0.66305 1.27030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.07714031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17916 0.82084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 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-0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.627877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701236 2.561148 2 9 0 -3.564276 -1.136549 1.728034 3 9 0 -6.998697 -1.092974 -1.444082 4 8 0 -0.864833 0.296933 -1.249647 5 7 0 -2.136031 2.031918 0.742841 6 7 0 1.551058 -1.019858 0.226888 7 7 0 -1.834007 2.740201 -0.365501 8 7 0 -3.515846 3.729764 0.760008 9 7 0 8.659849 0.910554 -1.678158 10 6 0 -1.554993 -0.206813 -0.135052 11 6 0 -0.884041 -1.560001 0.255007 12 6 0 -1.434367 0.798750 1.032763 13 6 0 -3.029967 -0.450544 -0.476197 14 6 0 -0.801519 -2.504273 -0.945451 15 6 0 0.479773 -1.381616 0.865125 16 6 0 -3.962329 -0.899195 0.459715 17 6 0 -3.507836 -0.231899 -1.769788 18 6 0 2.651015 -0.965475 1.052718 19 6 0 -5.296968 -1.122625 0.166486 20 6 0 -4.838913 -0.442223 -2.115264 21 6 0 -3.140283 2.632367 1.397628 22 6 0 2.402194 -1.304156 2.359772 23 6 0 -5.712394 -0.884577 -1.134746 24 6 0 3.947891 -0.566656 0.487974 25 6 0 -2.691337 3.746104 -0.312075 26 6 0 5.110712 -0.517433 1.271328 27 6 0 4.034012 -0.224325 -0.869232 28 6 0 6.322858 -0.138573 0.720268 29 6 0 5.241298 0.156051 -1.432118 30 6 0 6.395151 0.201123 -0.638444 31 6 0 7.643579 0.592227 -1.211627 32 1 0 -1.525266 -2.012113 1.017897 33 1 0 -0.377237 1.029860 1.187194 34 1 0 -1.850603 0.392119 1.954383 35 1 0 -0.146630 -2.086570 -1.711566 36 1 0 -1.792515 -2.664866 -1.377620 37 1 0 -0.401235 -3.472216 -0.633108 38 1 0 -1.066723 1.250776 -1.305421 39 1 0 -2.801719 0.106011 -2.519872 40 1 0 -5.983994 -1.469815 0.928915 41 1 0 -5.197443 -0.269369 -3.123678 42 1 0 -3.552950 2.246182 2.319351 43 1 0 3.084808 -1.343938 3.196548 44 1 0 -2.712750 4.514235 -1.073053 45 1 0 5.075792 -0.778096 2.323864 46 1 0 3.135947 -0.261044 -1.475325 47 1 0 7.215844 -0.104373 1.335076 48 1 0 5.296863 0.419040 -2.483130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596155 4.267136 6.292371 0.000000 5 N 5.057237 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711819 3.122599 4.813956 7 N 5.913723 4.733488 6.521547 2.773188 1.349557 8 N 7.137431 4.961897 6.344057 4.780264 2.187891 9 N 9.346041 12.853872 15.787938 9.554042 11.120689 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390095 3.835016 12 C 3.655163 2.960624 6.377707 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222215 1.350340 3.589083 3.734585 3.465105 17 C 6.249057 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388137 5.656518 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939133 3.807055 6.069665 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124926 5.859978 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635129 11.128236 5.189165 6.620548 25 C 7.055228 5.363243 6.576584 4.013968 2.087977 26 C 4.698415 8.709036 12.423465 6.536486 7.700245 27 C 4.972846 8.081579 11.081772 4.941164 6.764528 28 C 6.072906 9.988342 13.529935 7.465463 8.732947 29 C 6.289797 9.444338 12.303564 6.110481 7.916711 30 C 6.761410 10.323748 13.480315 7.286296 8.834072 31 C 8.185730 11.715216 14.740766 8.513620 10.076380 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258647 3.891408 7.434633 2.590971 2.072421 34 H 3.393649 2.307539 6.344914 3.353597 2.058699 35 H 4.382886 4.941022 6.928896 2.531851 5.190740 36 H 4.786460 3.888442 5.438712 3.106320 5.164701 37 H 3.829686 4.586411 7.060097 3.847276 5.932811 38 H 5.193034 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846759 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351490 5.192143 2.596899 4.754387 5.442255 42 H 5.844793 3.434043 6.098078 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169342 6.683880 44 H 7.989661 6.364161 7.067375 4.607779 3.129213 45 H 4.428914 8.668003 12.652661 7.015461 7.899760 46 H 4.904781 7.478036 10.168780 4.045802 6.162118 47 H 6.771400 10.836549 14.517376 8.493478 9.611037 48 H 7.113951 9.933456 12.431677 6.285132 8.261730 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965390 2.252685 0.000000 9 N 7.608587 10.732739 12.733427 0.000000 10 C 3.231037 2.969149 4.488064 10.390991 0.000000 11 C 2.494444 4.447381 5.929843 10.046223 1.559949 12 C 3.587414 2.425713 3.605245 10.452502 1.545800 13 C 4.669501 3.409314 4.386258 11.830008 1.533405 14 C 3.018689 5.376512 7.009949 10.085405 2.550058 15 C 1.298410 4.884403 6.488623 8.867693 2.553583 16 C 5.519620 4.296038 4.660128 12.929234 2.574570 17 C 5.495453 3.688780 4.700501 12.221544 2.546877 18 C 1.376538 5.988222 7.756360 6.861724 4.435862 19 C 6.849064 5.215029 5.202917 14.224250 3.864196 20 C 6.830159 4.713698 5.236714 13.573417 3.841977 21 C 6.059543 2.196954 1.323589 12.315365 3.594884 22 C 2.313969 6.459825 7.932389 7.769689 4.804960 23 C 7.391217 5.364013 5.450419 14.494108 4.329288 24 C 2.453236 6.715212 8.616299 5.392293 5.549719 25 C 6.403343 1.322766 1.352570 11.779472 4.116815 26 C 3.743584 7.843501 9.629000 4.830630 6.819532 27 C 2.828323 6.593619 8.676958 4.831220 5.637047 28 C 4.877516 8.717838 10.571931 3.509222 7.924442 29 C 4.213423 7.607591 9.708987 3.509459 6.928465 30 C 5.069993 8.616290 10.612957 2.590976 7.976503 31 C 6.464283 9.754709 11.758582 1.162664 9.295763 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973526 2.730990 4.162072 9.481213 2.159816 34 H 4.068073 3.300852 3.916560 11.132553 2.193591 35 H 2.788839 5.287424 7.161707 9.302578 2.828847 36 H 4.057090 5.499168 6.959211 11.051058 2.764492 37 H 3.250401 6.381111 7.969322 10.119489 3.498868 38 H 3.789001 1.921084 4.050875 9.739655 1.932029 39 H 5.268676 3.537900 4.939553 11.520561 2.709161 40 H 7.581050 6.051622 5.758117 15.063370 4.726864 41 H 7.571776 5.289400 5.822702 13.982357 4.712032 42 H 6.410641 3.226026 2.152659 12.919614 4.004136 43 H 3.358020 7.318683 8.674550 7.741226 5.824120 44 H 7.106061 2.102384 2.149528 11.945237 4.950610 45 H 4.108467 8.207095 9.827649 5.631446 7.095064 46 H 2.446467 5.910975 8.072771 5.650423 4.878954 47 H 5.844312 9.637601 11.410542 3.492106 8.893781 48 H 4.842074 7.792397 9.957042 3.492742 7.270013 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896137 2.530894 3.609395 6.111048 5.431429 22 C 3.910861 4.571911 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579412 7.045113 5.325971 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680368 8.326402 6.619374 4.728362 27 C 5.218734 5.879408 7.078520 5.346619 4.120672 28 C 7.360457 7.819896 9.434204 7.689468 5.975600 29 C 6.581109 7.145153 8.348387 6.620408 5.505803 30 C 7.542310 8.028166 9.449012 7.694510 6.305354 31 C 8.916468 9.353558 10.749549 8.998825 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124623 35 H 2.165285 4.185055 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026978 42 H 5.086416 2.870324 3.919303 6.387185 5.615919 43 H 4.944806 5.449406 7.188720 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821697 8.582013 6.943406 4.859583 46 H 4.565265 5.319910 6.249213 4.562509 3.713308 47 H 8.300212 8.702481 10.410436 8.674009 6.872180 48 H 7.043974 7.603627 8.609300 6.935451 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286215 6.826607 4.501885 4.967783 22 C 6.654425 7.289132 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917258 7.797270 1.469653 9.267140 9.165166 25 C 4.877488 4.314638 7.252749 5.542820 5.040403 26 C 9.117266 9.143811 2.509710 10.483642 10.510457 27 C 8.134065 7.595427 2.481104 9.431163 8.962638 28 C 10.316565 10.141580 3.778455 11.674562 11.520312 29 C 9.455122 8.764238 3.760558 10.735250 10.121031 30 C 10.473493 9.976802 4.270777 11.794315 11.348969 31 C 11.820103 11.195748 5.699069 13.126221 12.557836 32 H 2.736683 3.856284 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466150 5.742806 34 H 2.891524 4.123744 4.787549 4.167548 5.117436 35 H 4.547954 3.839388 4.089614 5.566170 4.988423 36 H 3.346862 3.002573 5.342231 4.128433 3.842499 37 H 4.527261 4.630622 4.294414 5.488910 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781629 7.099879 4.361799 5.342943 43 H 7.572992 8.328510 2.219779 8.915404 9.581952 44 H 5.763337 4.862447 7.957141 6.323672 5.493018 45 H 9.229157 9.525491 2.744169 10.600336 10.868305 46 H 7.384927 6.650369 2.668779 8.634346 8.002546 47 H 11.240531 11.164844 4.653911 12.608445 12.543371 48 H 9.804627 8.857499 4.628133 11.028438 10.178951 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039601 8.845012 0.000000 24 C 7.829651 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589882 7.957345 0.000000 26 C 8.832673 3.023196 11.093404 1.402932 9.030885 27 C 8.047972 3.775624 9.772351 1.402361 7.829754 28 C 9.883722 4.406605 12.200201 2.424394 9.869761 29 C 9.186430 4.956929 11.007029 2.425275 8.778934 30 C 10.048932 5.215254 12.166252 2.801318 9.758979 31 C 11.281048 6.619915 13.437591 4.229629 10.842814 32 H 4.931903 4.210317 4.841203 5.685561 6.023754 33 H 3.201052 3.814159 6.125388 4.663101 3.870510 34 H 2.644232 4.596517 5.107455 6.057404 4.134354 35 H 6.395109 4.866670 5.723219 4.890115 6.515689 36 H 6.130184 5.780590 4.312060 6.390242 6.560778 37 H 6.992296 4.638646 5.929243 5.349206 7.579695 38 H 3.676265 5.656386 5.115772 5.627227 3.138912 39 H 4.673747 7.271878 3.372220 7.420031 4.258735 40 H 5.013411 8.508992 2.162167 9.982608 6.291857 41 H 5.752755 9.428335 2.144646 9.837152 5.505425 42 H 1.081205 6.933273 5.137669 8.217580 3.149054 43 H 7.602557 1.080620 9.816409 2.947110 8.460663 44 H 3.135041 8.473525 6.176475 8.521526 1.081467 45 H 8.943883 2.725097 11.329531 2.165031 9.367222 46 H 7.484434 4.041590 8.876820 2.146438 7.167122 47 H 10.711816 5.065640 13.185145 3.407462 10.755999 48 H 9.546964 5.899340 11.167868 3.408633 8.921557 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702524 5.026031 6.817223 6.260373 7.062931 34 H 7.053634 6.556028 8.283124 7.862517 8.645906 35 H 6.244958 4.653520 7.180724 5.842706 7.012848 36 H 7.699542 6.337438 8.754575 7.578593 8.706213 37 H 6.537521 5.502360 7.626155 6.755806 7.725562 38 H 6.922926 5.327633 7.787145 6.403562 7.564799 39 H 8.795933 7.039954 9.685879 8.116393 9.387824 40 H 11.140771 10.254024 12.380402 11.585555 12.589356 41 H 11.208732 9.502858 12.145385 10.583462 11.865327 42 H 9.153959 8.592581 10.284732 9.786775 10.578068 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592725 8.247078 10.320216 9.076871 10.086907 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383278 3.255800 0.000000 34 H 10.010152 2.600612 1.779354 0.000000 35 H 8.253075 3.058782 4.262409 4.742005 0.000000 36 H 9.983791 2.497200 4.715112 4.522253 1.776199 37 H 9.031801 2.474098 4.856209 4.871228 1.774236 38 H 8.735665 4.031688 2.595636 3.460937 3.485600 39 H 10.538129 4.316433 4.524815 4.583169 3.536986 40 H 13.947927 4.492467 6.144169 4.647935 6.436408 41 H 13.011154 5.802989 6.595908 6.117647 5.550405 42 H 11.856038 4.892685 3.584184 2.543371 6.828181 43 H 6.630470 5.142544 4.653835 5.377281 5.923115 44 H 11.074967 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856300 7.034264 6.728335 46 H 4.595253 5.568600 4.593246 6.087299 3.763465 47 H 2.674679 8.952489 7.678751 9.101126 8.210795 48 H 2.674657 8.044198 6.785263 8.412997 6.041937 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931201 6.133247 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394147 7.165919 4.506787 5.344414 4.653163 43 H 6.815875 5.598958 6.650976 8.332528 9.348860 44 H 7.244245 8.325867 3.662454 4.640435 7.107586 45 H 8.027112 6.782314 7.417447 9.289704 11.168850 46 H 5.484309 4.851043 4.469553 6.040007 9.508671 47 H 9.750148 8.557804 8.798270 10.735755 13.276487 48 H 7.809732 7.143723 6.524876 8.104712 11.935977 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473569 7.597254 0.000000 44 H 5.767290 4.166342 9.282207 0.000000 45 H 11.639324 9.143384 2.246279 10.010455 0.000000 46 H 8.494853 8.088702 4.796006 7.561242 4.296996 47 H 13.190807 11.066202 4.697558 11.211940 2.451821 48 H 10.536350 10.233350 6.345079 9.105649 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868925669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000002894 -0.000001928 2 9 0.000000331 -0.000002236 -0.000000666 3 9 -0.000000067 0.000001173 -0.000000174 4 8 -0.000000176 0.000001331 0.000000548 5 7 -0.000000020 -0.000000958 0.000002621 6 7 0.000000129 -0.000000166 -0.000001311 7 7 -0.000000259 0.000000348 0.000003434 8 7 -0.000000183 -0.000001095 0.000004884 9 7 -0.000000316 0.000002459 -0.000000018 10 6 0.000000059 0.000000064 0.000000072 11 6 0.000000133 -0.000000388 -0.000001584 12 6 0.000000079 -0.000001319 0.000001221 13 6 0.000000026 0.000000343 0.000000010 14 6 0.000000039 0.000001003 -0.000002659 15 6 0.000000182 -0.000000970 -0.000001499 16 6 0.000000023 -0.000000838 -0.000000331 17 6 -0.000000301 0.000001776 0.000000211 18 6 0.000000187 -0.000001064 -0.000001304 19 6 0.000000059 -0.000000553 -0.000000511 20 6 -0.000000290 0.000002053 0.000000306 21 6 -0.000000056 -0.000001835 0.000003636 22 6 0.000000400 -0.000002552 -0.000001715 23 6 -0.000000097 0.000000902 -0.000000146 24 6 0.000000094 -0.000000313 -0.000001081 25 6 -0.000000183 0.000000027 0.000004717 26 6 0.000000175 -0.000001140 -0.000001160 27 6 -0.000000095 0.000001243 -0.000000715 28 6 0.000000109 -0.000000426 -0.000000876 29 6 -0.000000241 0.000001954 -0.000000427 30 6 -0.000000138 0.000001130 -0.000000547 31 6 -0.000000125 0.000001896 -0.000000277 32 1 0.000000253 -0.000001292 -0.000001964 33 1 0.000000097 -0.000001406 0.000001332 34 1 0.000000224 -0.000002387 0.000000818 35 1 -0.000000099 0.000001926 -0.000002247 36 1 -0.000000019 0.000001437 -0.000002688 37 1 0.000000137 0.000000679 -0.000003795 38 1 -0.000000275 0.000001401 0.000001702 39 1 -0.000000334 0.000002666 0.000000616 40 1 0.000000232 -0.000001473 -0.000000761 41 1 -0.000000398 0.000003197 0.000000513 42 1 0.000000159 -0.000002893 0.000003151 43 1 0.000000516 -0.000003471 -0.000001851 44 1 -0.000000458 0.000001028 0.000005632 45 1 0.000000361 -0.000002339 -0.000001468 46 1 -0.000000181 0.000001875 -0.000000610 47 1 0.000000196 -0.000001067 -0.000000983 48 1 -0.000000365 0.000003165 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 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 74 118 DE= -2.96D-11 DEPred=-5.63D-12 R= 5.25D+00 Trust test= 5.25D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00052 0.00178 0.00270 0.00333 0.00459 Eigenvalues --- 0.00572 0.00996 0.01237 0.01472 0.01530 Eigenvalues --- 0.01643 0.01788 0.01913 0.01951 0.02071 Eigenvalues --- 0.02102 0.02134 0.02151 0.02172 0.02195 Eigenvalues --- 0.02200 0.02207 0.02225 0.02239 0.02253 Eigenvalues --- 0.02269 0.02278 0.02291 0.02348 0.02478 Eigenvalues --- 0.02519 0.02934 0.03112 0.03802 0.04803 Eigenvalues --- 0.04896 0.05003 0.05382 0.05513 0.05633 Eigenvalues --- 0.05710 0.05906 0.06420 0.06743 0.07236 Eigenvalues --- 0.07425 0.08178 0.09144 0.09253 0.12178 Eigenvalues --- 0.12703 0.14421 0.14621 0.15234 0.15976 Eigenvalues --- 0.15992 0.16002 0.16005 0.16010 0.16023 Eigenvalues --- 0.16070 0.16127 0.16266 0.16666 0.16958 Eigenvalues --- 0.17788 0.18317 0.20366 0.21467 0.21857 Eigenvalues --- 0.22477 0.22784 0.23313 0.23755 0.24067 Eigenvalues --- 0.24184 0.24373 0.24679 0.24991 0.25006 Eigenvalues --- 0.25045 0.25668 0.26182 0.26690 0.27020 Eigenvalues --- 0.28102 0.28474 0.29471 0.30823 0.31408 Eigenvalues --- 0.32470 0.33243 0.33927 0.34391 0.34486 Eigenvalues --- 0.34532 0.34550 0.34823 0.35358 0.35398 Eigenvalues --- 0.35409 0.35462 0.35490 0.35543 0.35583 Eigenvalues --- 0.35669 0.35927 0.35983 0.36090 0.36593 Eigenvalues --- 0.36854 0.41044 0.42123 0.42501 0.42600 Eigenvalues --- 0.43046 0.43699 0.45116 0.45724 0.46274 Eigenvalues --- 0.46638 0.47063 0.47637 0.47702 0.47870 Eigenvalues --- 0.48501 0.49105 0.50042 0.50707 0.52726 Eigenvalues --- 0.53045 0.54614 0.56200 0.57690 0.61611 Eigenvalues --- 0.63556 0.65726 1.27050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.74980191D-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: 0.93445 0.06555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 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0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 0.00000 0.00000 0.00000 0.00000 -3.09565 D49 0.04991 0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12690 0.00000 0.00000 0.00000 0.00000 1.12691 D51 -2.01072 0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 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-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 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11931 -0.00000 0.00000 -0.00000 -0.00000 -3.11931 D90 0.02252 0.00000 0.00000 -0.00000 -0.00000 0.02252 D91 0.02109 0.00000 0.00000 -0.00000 -0.00000 0.02109 D92 -3.12026 0.00000 0.00000 -0.00000 -0.00000 -3.12026 D93 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.915523D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701245 2.561145 2 9 0 -3.564275 -1.136545 1.728036 3 9 0 -6.998699 -1.092969 -1.444075 4 8 0 -0.864833 0.296928 -1.249651 5 7 0 -2.136026 2.031917 0.742838 6 7 0 1.551057 -1.019860 0.226887 7 7 0 -1.834004 2.740198 -0.365506 8 7 0 -3.515838 3.729767 0.760006 9 7 0 8.659845 0.910567 -1.678153 10 6 0 -1.554992 -0.206815 -0.135054 11 6 0 -0.884042 -1.560004 0.255006 12 6 0 -1.434364 0.798749 1.032760 13 6 0 -3.029967 -0.450544 -0.476197 14 6 0 -0.801521 -2.504277 -0.945452 15 6 0 0.479772 -1.381620 0.865124 16 6 0 -3.962329 -0.899193 0.459717 17 6 0 -3.507837 -0.231901 -1.769787 18 6 0 2.651014 -0.965479 1.052717 19 6 0 -5.296969 -1.122620 0.166490 20 6 0 -4.838915 -0.442223 -2.115262 21 6 0 -3.140275 2.632369 1.397627 22 6 0 2.402193 -1.304164 2.359771 23 6 0 -5.712395 -0.884574 -1.134742 24 6 0 3.947889 -0.566657 0.487974 25 6 0 -2.691331 3.746103 -0.312079 26 6 0 5.110710 -0.517433 1.271329 27 6 0 4.034010 -0.224323 -0.869231 28 6 0 6.322856 -0.138569 0.720271 29 6 0 5.241296 0.156056 -1.432115 30 6 0 6.395148 0.201129 -0.638441 31 6 0 7.643576 0.592237 -1.211623 32 1 0 -1.525267 -2.012115 1.017895 33 1 0 -0.377233 1.029857 1.187189 34 1 0 -1.850599 0.392119 1.954380 35 1 0 -0.146631 -2.086575 -1.711567 36 1 0 -1.792518 -2.664868 -1.377622 37 1 0 -0.401239 -3.472220 -0.633108 38 1 0 -1.066722 1.250772 -1.305425 39 1 0 -2.801721 0.106007 -2.519873 40 1 0 -5.983994 -1.469808 0.928920 41 1 0 -5.197446 -0.269370 -3.123676 42 1 0 -3.552940 2.246187 2.319351 43 1 0 3.084808 -1.343948 3.196547 44 1 0 -2.712745 4.514233 -1.073058 45 1 0 5.075789 -0.778097 2.323865 46 1 0 3.135946 -0.261042 -1.475324 47 1 0 7.215841 -0.104368 1.335079 48 1 0 5.296860 0.419047 -2.483127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057241 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711819 3.122598 4.813952 7 N 5.913728 4.733486 6.521546 2.773188 1.349557 8 N 7.137434 4.961897 6.344058 4.780264 2.187891 9 N 9.346041 12.853867 15.787938 9.554039 11.120678 10 C 3.849523 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655167 2.960623 6.377706 2.405325 1.448133 13 C 5.008275 2.369542 4.135255 2.417592 2.906509 14 C 3.917951 4.080568 6.375377 2.818385 5.020785 15 C 1.747005 4.142341 7.832193 3.016249 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968309 4.388137 5.656515 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939136 3.807054 6.069667 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124928 5.859978 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635125 11.128236 5.189164 6.620542 25 C 7.055233 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709032 12.423464 6.536485 7.700238 27 C 4.972846 8.081576 11.081772 4.941162 6.764520 28 C 6.072906 9.988338 13.529934 7.465462 8.732938 29 C 6.289797 9.444334 12.303564 6.110478 7.916701 30 C 6.761410 10.323744 13.480315 7.286294 8.834062 31 C 8.185730 11.715212 14.740765 8.513617 10.076369 32 H 2.767325 2.329909 6.071622 3.302971 4.099132 33 H 3.258652 3.891407 7.434633 2.590971 2.072421 34 H 3.393651 2.307538 6.344913 3.353597 2.058699 35 H 4.382885 4.941024 6.928899 2.531851 5.190740 36 H 4.786459 3.888445 5.438714 3.106318 5.164701 37 H 3.829683 4.586412 7.060098 3.847275 5.932811 38 H 5.193037 4.597710 6.379710 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754388 5.442256 42 H 5.844795 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169344 6.683881 44 H 7.989666 6.364160 7.067374 4.607779 3.129213 45 H 4.428914 8.667999 12.652659 7.015461 7.899754 46 H 4.904781 7.478033 10.168781 4.045799 6.162110 47 H 6.771400 10.836544 14.517375 8.493477 9.611029 48 H 7.113951 9.933453 12.431678 6.285129 8.261719 6 7 8 9 10 6 N 0.000000 7 N 5.093879 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608587 10.732729 12.733411 0.000000 10 C 3.231035 2.969148 4.488064 10.390987 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587409 2.425713 3.605245 10.452493 1.545800 13 C 4.669500 3.409313 4.386259 11.830006 1.533406 14 C 3.018691 5.376512 7.009950 10.085409 2.550058 15 C 1.298410 4.884403 6.488622 8.867693 2.553583 16 C 5.519619 4.296036 4.660128 12.929231 2.574570 17 C 5.495453 3.688780 4.700503 12.221544 2.546878 18 C 1.376538 5.988220 7.756356 6.861724 4.435860 19 C 6.849063 5.215027 5.202917 14.224248 3.864196 20 C 6.830159 4.713698 5.236717 13.573417 3.841978 21 C 6.059538 2.196954 1.323589 12.315351 3.594885 22 C 2.313969 6.459827 7.932389 7.769689 4.804960 23 C 7.391216 5.364012 5.450420 14.494107 4.329288 24 C 2.453236 6.715207 8.616291 5.392293 5.549717 25 C 6.403339 1.322766 1.352570 11.779458 4.116815 26 C 3.743584 7.843496 9.628991 4.830630 6.819530 27 C 2.828323 6.593611 8.676948 4.831220 5.637044 28 C 4.877516 8.717831 10.571920 3.509223 7.924439 29 C 4.213423 7.607582 9.708974 3.509459 6.928461 30 C 5.069993 8.616281 10.612944 2.590976 7.976500 31 C 6.464283 9.754699 11.758568 1.162664 9.295759 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973520 2.730991 4.162071 9.481202 2.159816 34 H 4.068068 3.300852 3.916560 11.132544 2.193591 35 H 2.788841 5.287423 7.161708 9.302581 2.828847 36 H 4.057091 5.499167 6.959212 11.051061 2.764492 37 H 3.250404 6.381110 7.969323 10.119496 3.498868 38 H 3.789000 1.921083 4.050875 9.739650 1.932029 39 H 5.268676 3.537900 4.939556 11.520560 2.709161 40 H 7.581049 6.051621 5.758117 15.063368 4.726864 41 H 7.571777 5.289400 5.822705 13.982358 4.712032 42 H 6.410636 3.226026 2.152659 12.919599 4.004137 43 H 3.358020 7.318687 8.674551 7.741226 5.824121 44 H 7.106058 2.102384 2.149528 11.945224 4.950610 45 H 4.108467 8.207092 9.827642 5.631446 7.095062 46 H 2.446467 5.910968 8.072762 5.650423 4.878951 47 H 5.844312 9.637594 11.410531 3.492106 8.893779 48 H 4.842074 7.792386 9.957029 3.492742 7.270010 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571911 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579406 7.045111 5.325973 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680362 8.326400 6.619376 4.728362 27 C 5.218734 5.879401 7.078518 5.346621 4.120672 28 C 7.360456 7.819889 9.434201 7.689470 5.975600 29 C 6.581109 7.145145 8.348385 6.620411 5.505803 30 C 7.542310 8.028158 9.449010 7.694513 6.305354 31 C 8.916468 9.353549 10.749547 8.998828 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629092 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615917 43 H 4.944806 5.449407 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821692 8.582012 6.943407 4.859582 46 H 4.565265 5.319903 6.249212 4.562512 3.713308 47 H 8.300212 8.702474 10.410434 8.674011 6.872180 48 H 7.043974 7.603619 8.609298 6.935454 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826602 4.501886 4.967785 22 C 6.654424 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797269 1.469653 9.267138 9.165166 25 C 4.877487 4.314639 7.252746 5.542819 5.040403 26 C 9.117263 9.143810 2.509709 10.483639 10.510457 27 C 8.134064 7.595427 2.481104 9.431162 8.962638 28 C 10.316563 10.141579 3.778455 11.674560 11.520312 29 C 9.455120 8.764237 3.760558 10.735249 10.121032 30 C 10.473490 9.976802 4.270777 11.794313 11.348968 31 C 11.820100 11.195747 5.699069 13.126219 12.557836 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629011 5.466149 5.742806 34 H 2.891524 4.123744 4.787545 4.167547 5.117436 35 H 4.547956 3.839389 4.089614 5.566173 4.988426 36 H 3.346865 3.002573 5.342232 4.128436 3.842499 37 H 4.527262 4.630622 4.294416 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781632 7.099873 4.361801 5.342946 43 H 7.572990 8.328511 2.219779 8.915403 9.581952 44 H 5.763336 4.862447 7.957140 6.323671 5.493018 45 H 9.229155 9.525490 2.744169 10.600334 10.868304 46 H 7.384926 6.650369 2.668779 8.634345 8.002547 47 H 11.240529 11.164843 4.653911 12.608443 12.543370 48 H 9.804625 8.857499 4.628133 11.028437 10.178952 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829643 2.537068 9.800785 0.000000 25 C 2.089270 7.654278 5.589882 7.957339 0.000000 26 C 8.832664 3.023196 11.093403 1.402932 9.030879 27 C 8.047962 3.775624 9.772351 1.402361 7.829746 28 C 9.883712 4.406605 12.200200 2.424394 9.869752 29 C 9.186419 4.956929 11.007029 2.425275 8.778923 30 C 10.048920 5.215254 12.166252 2.801318 9.758968 31 C 11.281035 6.619915 13.437591 4.229629 10.842802 32 H 4.931904 4.210317 4.841202 5.685561 6.023754 33 H 3.201052 3.814159 6.125388 4.663093 3.870511 34 H 2.644231 4.596516 5.107455 6.057398 4.134354 35 H 6.395110 4.866669 5.723221 4.890116 6.515689 36 H 6.130186 5.780590 4.312062 6.390244 6.560777 37 H 6.992297 4.638645 5.929244 5.349210 7.579695 38 H 3.676265 5.656389 5.115771 5.627225 3.138913 39 H 4.673750 7.271879 3.372220 7.420031 4.258737 40 H 5.013411 8.508990 2.162167 9.982606 6.291855 41 H 5.752758 9.428335 2.144646 9.837152 5.505426 42 H 1.081205 6.933270 5.137672 8.217571 3.149054 43 H 7.602557 1.080620 9.816408 2.947110 8.460666 44 H 3.135041 8.473527 6.176474 8.521521 1.081467 45 H 8.943876 2.725096 11.329529 2.165031 9.367217 46 H 7.484425 4.041590 8.876820 2.146438 7.167113 47 H 10.711805 5.065639 13.185144 3.407463 10.755990 48 H 9.546952 5.899340 11.167868 3.408633 8.921545 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515976 8.388974 33 H 5.702517 5.026022 6.817215 6.260363 7.062921 34 H 7.053628 6.556020 8.283117 7.862509 8.645898 35 H 6.244959 4.653523 7.180726 5.842709 7.012850 36 H 7.699543 6.337440 8.754577 7.578595 8.706216 37 H 6.537525 5.502366 7.626160 6.755813 7.725568 38 H 6.922924 5.327629 7.787142 6.403557 7.564795 39 H 8.795934 7.039954 9.685879 8.116393 9.387823 40 H 11.140768 10.254023 12.380399 11.585554 12.589353 41 H 11.208733 9.502859 12.145386 10.583463 11.865328 42 H 9.153949 8.592571 10.284720 9.786763 10.578056 43 H 2.914424 4.322626 4.250863 5.322120 5.296485 44 H 9.592719 8.247070 10.320208 9.076860 10.086896 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383268 3.255800 0.000000 34 H 10.010144 2.600612 1.779354 0.000000 35 H 8.253078 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715112 4.522254 1.776199 37 H 9.031807 2.474098 4.856209 4.871228 1.774236 38 H 8.735660 4.031688 2.595636 3.460936 3.485599 39 H 10.538128 4.316431 4.524815 4.583169 3.536986 40 H 13.947925 4.492467 6.144168 4.647935 6.436410 41 H 13.011155 5.802988 6.595909 6.117647 5.550407 42 H 11.856023 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653836 5.377281 5.923114 44 H 11.074955 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856294 7.034258 6.728336 46 H 4.595253 5.568600 4.593236 6.087292 3.763468 47 H 2.674679 8.952489 7.678743 9.101119 8.210797 48 H 2.674657 8.044199 6.785252 8.412989 6.041941 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162432 4.703818 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394150 7.165921 4.506788 5.344417 4.653164 43 H 6.815875 5.598957 6.650979 8.332529 9.348858 44 H 7.244244 8.325867 3.662454 4.640437 7.107583 45 H 8.027113 6.782317 7.417446 9.289704 11.168847 46 H 5.484312 4.851049 4.469548 6.040007 9.508670 47 H 9.750150 8.557809 8.798267 10.735755 13.276484 48 H 7.809734 7.143730 6.524870 8.104712 11.935976 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473570 7.597252 0.000000 44 H 5.767290 4.166342 9.282211 0.000000 45 H 11.639324 9.143374 2.246279 10.010450 0.000000 46 H 8.494855 8.088693 4.796006 7.561234 4.296996 47 H 13.190808 11.066189 4.697558 11.211932 2.451821 48 H 10.536351 10.233338 6.345079 9.105637 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760335 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3870438638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2910 1149. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000002881 -0.000001928 2 9 0.000000315 -0.000002234 -0.000000681 3 9 -0.000000066 0.000001169 -0.000000176 4 8 -0.000000204 0.000001337 0.000000571 5 7 0.000000040 -0.000001010 0.000002629 6 7 0.000000150 -0.000000173 -0.000001315 7 7 -0.000000290 0.000000370 0.000003476 8 7 -0.000000196 -0.000001092 0.000004835 9 7 -0.000000277 0.000002469 -0.000000033 10 6 0.000000057 0.000000059 0.000000059 11 6 0.000000135 -0.000000393 -0.000001574 12 6 0.000000076 -0.000001313 0.000001228 13 6 0.000000040 0.000000337 0.000000018 14 6 0.000000042 0.000000995 -0.000002642 15 6 0.000000163 -0.000000992 -0.000001484 16 6 0.000000016 -0.000000852 -0.000000314 17 6 -0.000000322 0.000001781 0.000000193 18 6 0.000000197 -0.000001043 -0.000001292 19 6 0.000000076 -0.000000557 -0.000000504 20 6 -0.000000284 0.000002056 0.000000316 21 6 -0.000000068 -0.000001817 0.000003613 22 6 0.000000377 -0.000002556 -0.000001729 23 6 -0.000000099 0.000000901 -0.000000164 24 6 0.000000080 -0.000000313 -0.000001091 25 6 -0.000000172 0.000000050 0.000004717 26 6 0.000000215 -0.000001131 -0.000001157 27 6 -0.000000080 0.000001247 -0.000000716 28 6 0.000000123 -0.000000419 -0.000000913 29 6 -0.000000199 0.000001955 -0.000000415 30 6 -0.000000104 0.000001133 -0.000000553 31 6 -0.000000255 0.000001853 -0.000000226 32 1 0.000000258 -0.000001279 -0.000001976 33 1 0.000000097 -0.000001397 0.000001334 34 1 0.000000223 -0.000002389 0.000000824 35 1 -0.000000094 0.000001929 -0.000002258 36 1 -0.000000023 0.000001435 -0.000002691 37 1 0.000000138 0.000000680 -0.000003797 38 1 -0.000000265 0.000001410 0.000001683 39 1 -0.000000334 0.000002677 0.000000623 40 1 0.000000229 -0.000001480 -0.000000759 41 1 -0.000000396 0.000003201 0.000000516 42 1 0.000000156 -0.000002914 0.000003164 43 1 0.000000499 -0.000003461 -0.000001863 44 1 -0.000000457 0.000001027 0.000005640 45 1 0.000000375 -0.000002334 -0.000001466 46 1 -0.000000186 0.000001863 -0.000000612 47 1 0.000000181 -0.000001066 -0.000000985 48 1 -0.000000368 0.000003158 -0.000000124 ------------------------------------------------------------------- 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 0.000000114 RMS 0.000000021 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 74 119 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00195 0.00288 0.00339 0.00463 Eigenvalues --- 0.00582 0.00996 0.01237 0.01477 0.01530 Eigenvalues --- 0.01647 0.01794 0.01919 0.01966 0.02071 Eigenvalues --- 0.02106 0.02134 0.02155 0.02172 0.02196 Eigenvalues --- 0.02201 0.02209 0.02226 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02348 0.02481 Eigenvalues --- 0.02520 0.02934 0.03158 0.03823 0.04819 Eigenvalues --- 0.04911 0.04997 0.05442 0.05543 0.05634 Eigenvalues --- 0.05717 0.05911 0.06463 0.06747 0.07270 Eigenvalues --- 0.07437 0.08194 0.09173 0.09277 0.12269 Eigenvalues --- 0.12755 0.14474 0.14871 0.15372 0.15977 Eigenvalues --- 0.15993 0.16002 0.16005 0.16011 0.16024 Eigenvalues --- 0.16072 0.16140 0.16273 0.16736 0.16962 Eigenvalues --- 0.17835 0.18351 0.20414 0.21496 0.21869 Eigenvalues --- 0.22478 0.22793 0.23326 0.23826 0.24073 Eigenvalues --- 0.24207 0.24409 0.24694 0.24989 0.25007 Eigenvalues --- 0.25061 0.25692 0.26206 0.26692 0.27020 Eigenvalues --- 0.28211 0.28533 0.29470 0.30917 0.31441 Eigenvalues --- 0.32473 0.33279 0.33921 0.34396 0.34493 Eigenvalues --- 0.34534 0.34560 0.34822 0.35370 0.35402 Eigenvalues --- 0.35411 0.35466 0.35491 0.35545 0.35585 Eigenvalues --- 0.35681 0.35937 0.35985 0.36128 0.36584 Eigenvalues --- 0.36966 0.41096 0.42140 0.42564 0.42647 Eigenvalues --- 0.43089 0.43860 0.45109 0.45783 0.46270 Eigenvalues --- 0.46671 0.47082 0.47638 0.47701 0.47880 Eigenvalues --- 0.48579 0.49129 0.50225 0.50740 0.52771 Eigenvalues --- 0.53083 0.54681 0.56272 0.57701 0.61676 Eigenvalues --- 0.63595 0.65796 1.27055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.02695788D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.98930751D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 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2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 -0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.633491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701214 2.561145 2 9 0 -3.564278 -1.136571 1.728024 3 9 0 -6.998692 -1.092979 -1.444098 4 8 0 -0.864835 0.296954 -1.249637 5 7 0 -2.136047 2.031916 0.742863 6 7 0 1.551062 -1.019854 0.226881 7 7 0 -1.834023 2.740210 -0.365472 8 7 0 -3.515870 3.729756 0.760041 9 7 0 8.659868 0.910503 -1.678169 10 6 0 -1.554995 -0.206805 -0.135048 11 6 0 -0.884037 -1.559993 0.255001 12 6 0 -1.434378 0.798749 1.032776 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801512 -2.504256 -0.945464 15 6 0 0.479775 -1.381606 0.865120 16 6 0 -3.962330 -0.899206 0.459707 17 6 0 -3.507834 -0.231883 -1.769788 18 6 0 2.651017 -0.965464 1.052713 19 6 0 -5.296967 -1.122638 0.166472 20 6 0 -4.838910 -0.442210 -2.115270 21 6 0 -3.140304 2.632354 1.397652 22 6 0 2.402194 -1.304136 2.359770 23 6 0 -5.712391 -0.884579 -1.134758 24 6 0 3.947896 -0.566655 0.487968 25 6 0 -2.691358 3.746109 -0.312040 26 6 0 5.110704 -0.517375 1.271338 27 6 0 4.034033 -0.224391 -0.869254 28 6 0 6.322854 -0.138528 0.720277 29 6 0 5.241323 0.155971 -1.432141 30 6 0 6.395163 0.201098 -0.638453 31 6 0 7.643595 0.592188 -1.211637 32 1 0 -1.525260 -2.012113 1.017887 33 1 0 -0.377249 1.029863 1.187213 34 1 0 -1.850615 0.392108 1.954391 35 1 0 -0.146625 -2.086544 -1.711577 36 1 0 -1.792508 -2.664849 -1.377635 37 1 0 -0.401224 -3.472200 -0.633129 38 1 0 -1.066729 1.250797 -1.305403 39 1 0 -2.801718 0.106038 -2.519868 40 1 0 -5.983992 -1.469841 0.928896 41 1 0 -5.197439 -0.269347 -3.123683 42 1 0 -3.552972 2.246160 2.319370 43 1 0 3.084808 -1.343916 3.196546 44 1 0 -2.712772 4.514247 -1.073011 45 1 0 5.075771 -0.777979 2.323888 46 1 0 3.135978 -0.261152 -1.475359 47 1 0 7.215829 -0.104283 1.335097 48 1 0 5.296900 0.418906 -2.483166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596145 4.267137 6.292371 0.000000 5 N 5.057219 3.612436 6.180055 2.931916 0.000000 6 N 2.560017 5.332331 8.711821 3.122603 4.813971 7 N 5.913705 4.733491 6.521547 2.773188 1.349557 8 N 7.137413 4.961902 6.344056 4.780264 2.187891 9 N 9.346041 12.853887 15.787946 9.554059 11.120735 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655147 2.960625 6.377705 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917960 4.080561 6.375373 2.818387 5.020786 15 C 1.747005 4.142344 7.832194 3.016246 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465106 17 C 6.249053 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254216 9.968311 4.388135 5.656526 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647116 21 C 5.939116 3.807059 6.069663 4.199999 1.340823 22 C 1.710497 6.002164 10.143503 5.124918 5.859971 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635136 11.128238 5.189169 6.620567 25 C 7.055210 5.363246 6.576584 4.013969 2.087977 26 C 4.698414 8.709034 12.423461 6.536475 7.700232 27 C 4.972847 8.081599 11.081783 4.941194 6.764594 28 C 6.072905 9.988345 13.529933 7.465459 8.732946 29 C 6.289797 9.444358 12.303576 6.110511 7.916779 30 C 6.761410 10.323761 13.480321 7.286309 8.834109 31 C 8.185730 11.715231 14.740773 8.513635 10.076422 32 H 2.767327 2.329906 6.071626 3.302971 4.099131 33 H 3.258626 3.891409 7.434632 2.590971 2.072420 34 H 3.393635 2.307539 6.344912 3.353597 2.058699 35 H 4.382893 4.941018 6.928891 2.531852 5.190741 36 H 4.786467 3.888434 5.438708 3.106322 5.164700 37 H 3.829700 4.586405 7.060095 3.847276 5.932811 38 H 5.193019 4.597712 6.379711 0.976569 2.439053 39 H 6.457726 4.491121 4.495499 2.324102 3.846756 40 H 6.933489 2.569960 2.608207 5.837238 5.206111 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844778 3.434047 6.098075 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169334 6.683871 44 H 7.989642 6.364165 7.067375 4.607779 3.129213 45 H 4.428912 8.667992 12.652651 7.015437 7.899713 46 H 4.904783 7.478065 10.168798 4.045854 6.162217 47 H 6.771399 10.836546 14.517371 8.493466 9.611019 48 H 7.113952 9.933484 12.431695 6.285176 8.261826 6 7 8 9 10 6 N 0.000000 7 N 5.093895 0.000000 8 N 6.965404 2.252685 0.000000 9 N 7.608588 10.732789 12.733486 0.000000 10 C 3.231043 2.969149 4.488064 10.391008 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587428 2.425713 3.605245 10.452537 1.545800 13 C 4.669505 3.409314 4.386258 11.830022 1.533406 14 C 3.018683 5.376513 7.009949 10.085393 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519624 4.296039 4.660130 12.929247 2.574570 17 C 5.495455 3.688778 4.700498 12.221556 2.546878 18 C 1.376538 5.988227 7.756368 6.861724 4.435863 19 C 6.849067 5.215030 5.202918 14.224261 3.864196 20 C 6.830161 4.713697 5.236711 13.573427 3.841978 21 C 6.059558 2.196954 1.323589 12.315417 3.594885 22 C 2.313969 6.459815 7.932382 7.769689 4.804956 23 C 7.391218 5.364013 5.450418 14.494117 4.329288 24 C 2.453236 6.715229 8.616320 5.392293 5.549726 25 C 6.403356 1.322766 1.352570 11.779529 4.116815 26 C 3.743585 7.843484 9.628984 4.830630 6.819525 27 C 2.828324 6.593689 8.677033 4.831220 5.637074 28 C 4.877517 8.717834 10.571930 3.509223 7.924441 29 C 4.213424 7.607667 9.709069 3.509459 6.928492 30 C 5.069994 8.616328 10.613001 2.590976 7.976517 31 C 6.464284 9.754755 11.758635 1.162664 9.295778 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973544 2.730990 4.162071 9.481253 2.159816 34 H 4.068087 3.300852 3.916560 11.132587 2.193591 35 H 2.788834 5.287425 7.161707 9.302566 2.828846 36 H 4.057085 5.499169 6.959210 11.051047 2.764492 37 H 3.250391 6.381111 7.969322 10.119466 3.498868 38 H 3.789008 1.921084 4.050875 9.739684 1.932029 39 H 5.268677 3.537897 4.939549 11.520572 2.709161 40 H 7.581053 6.051624 5.758120 15.063382 4.726865 41 H 7.571777 5.289397 5.822697 13.982365 4.712032 42 H 6.410656 3.226026 2.152659 12.919666 4.004136 43 H 3.358020 7.318672 8.674541 7.741225 5.824115 44 H 7.106073 2.102384 2.149528 11.945297 4.950611 45 H 4.108468 8.207043 9.827593 5.631446 7.095045 46 H 2.446468 5.911086 8.072883 5.650422 4.878998 47 H 5.844313 9.637577 11.410518 3.492107 8.893773 48 H 4.842075 7.792505 9.957160 3.492742 7.270051 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813326 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450090 5.905617 4.275576 2.218706 19 C 4.435433 4.400204 2.450312 4.832637 5.824596 20 C 4.744327 4.800105 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609394 6.111048 5.431431 22 C 3.910861 4.571906 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174545 6.526061 24 C 4.938479 5.579428 7.045117 5.325965 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680359 8.326397 6.619381 4.728362 27 C 5.218735 5.879460 7.078540 5.346596 4.120673 28 C 7.360457 7.819898 9.434203 7.689471 5.975600 29 C 6.581110 7.145206 8.348408 6.620386 5.505804 30 C 7.542311 8.028195 9.449023 7.694500 6.305354 31 C 8.916469 9.353591 10.749562 8.998814 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149495 2.579422 34 H 2.762770 1.089947 2.829964 4.230685 3.124627 35 H 2.165285 4.185057 3.537843 1.091004 2.743845 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869205 2.130366 3.645985 4.943625 40 H 5.145076 5.084907 3.426300 5.607258 6.464684 41 H 5.629094 5.707679 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615922 43 H 4.944806 5.449400 7.188717 5.797079 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821662 8.581998 6.943425 4.859582 46 H 4.565266 5.319989 6.249245 4.562470 3.713310 47 H 8.300213 8.702468 10.410429 8.674018 6.872180 48 H 7.043975 7.603699 8.609330 6.935419 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286212 6.826616 4.501885 4.967780 22 C 6.654425 7.289130 1.372956 8.007532 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917263 7.797272 1.469653 9.267144 9.165168 25 C 4.877490 4.314636 7.252754 5.542821 5.040400 26 C 9.117263 9.143805 2.509709 10.483639 10.510452 27 C 8.134084 7.595445 2.481104 9.431178 8.962651 28 C 10.316566 10.141577 3.778455 11.674563 11.520310 29 C 9.455141 8.764256 3.760558 10.735266 10.121046 30 C 10.473504 9.976811 4.270777 11.794324 11.348975 31 C 11.820115 11.195758 5.699069 13.126231 12.557845 32 H 2.736683 3.856288 4.305575 3.967599 4.823023 33 H 4.135622 4.487362 3.629025 5.466150 5.742805 34 H 2.891523 4.123742 4.787559 4.167547 5.117434 35 H 4.547950 3.839386 4.089612 5.566166 4.988421 36 H 3.346856 3.002574 5.342230 4.128427 3.842499 37 H 4.527257 4.630623 4.294411 5.488906 5.574104 38 H 4.015299 2.893612 4.928911 5.068977 4.213254 39 H 3.351925 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650614 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676852 4.781626 7.099889 4.361798 5.342939 43 H 7.572992 8.328507 2.219779 8.915405 9.581950 44 H 5.763340 4.862445 7.957146 6.323674 5.493017 45 H 9.229145 9.525475 2.744169 10.600326 10.868291 46 H 7.384955 6.650398 2.668780 8.634369 8.002569 47 H 11.240527 11.164836 4.653910 12.608441 12.543364 48 H 9.804654 8.857527 4.628133 11.028461 10.178974 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829672 2.537068 9.800789 0.000000 25 C 2.089270 7.654267 5.589882 7.957363 0.000000 26 C 8.832660 3.023194 11.093400 1.402932 9.030866 27 C 8.048041 3.775624 9.772365 1.402361 7.829830 28 C 9.883723 4.406604 12.200200 2.424394 9.869757 29 C 9.186504 4.956929 11.007044 2.425275 8.779017 30 C 10.048973 5.215253 12.166260 2.801318 9.759022 31 C 11.281096 6.619915 13.437600 4.229629 10.842866 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814151 6.125387 4.663121 3.870510 34 H 2.644231 4.596516 5.107454 6.057421 4.134354 35 H 6.395109 4.866673 5.723214 4.890110 6.515689 36 H 6.130182 5.780593 4.312056 6.390237 6.560777 37 H 6.992296 4.638652 5.929241 5.349196 7.579696 38 H 3.676265 5.656376 5.115772 5.627235 3.138912 39 H 4.673743 7.271874 3.372220 7.420033 4.258732 40 H 5.013412 8.508994 2.162167 9.982613 6.291859 41 H 5.752751 9.428333 2.144646 9.837153 5.505421 42 H 1.081205 6.933270 5.137666 8.217601 3.149054 43 H 7.602550 1.080620 9.816409 2.947109 8.460651 44 H 3.135041 8.473514 6.176475 8.521544 1.081467 45 H 8.943834 2.725094 11.329520 2.165031 9.367164 46 H 7.484536 4.041592 8.876841 2.146438 7.167237 47 H 10.711796 5.065638 13.185140 3.407463 10.755972 48 H 9.547068 5.899341 11.167889 3.408633 8.921677 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702513 5.026094 6.817225 6.260435 7.062965 34 H 7.053629 6.556075 8.283128 7.862566 8.645934 35 H 6.244965 4.653496 7.180728 5.842683 7.012838 36 H 7.699548 6.337418 8.754578 7.578573 8.706205 37 H 6.537533 5.502320 7.626159 6.755766 7.725544 38 H 6.922911 5.327680 7.787139 6.403610 7.564821 39 H 8.795926 7.039971 9.685875 8.116412 9.387831 40 H 11.140770 10.254039 12.380403 11.585571 12.589365 41 H 11.208726 9.502870 12.145382 10.583476 11.865333 42 H 9.153949 8.592647 10.284735 9.786845 10.578108 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592704 8.247156 10.320210 9.076958 10.086951 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383316 3.255798 0.000000 34 H 10.010184 2.600610 1.779354 0.000000 35 H 8.253065 3.058782 4.262413 4.742006 0.000000 36 H 9.983781 2.497200 4.715113 4.522251 1.776199 37 H 9.031779 2.474098 4.856211 4.871228 1.774236 38 H 8.735691 4.031688 2.595636 3.460936 3.485601 39 H 10.538139 4.316436 4.524814 4.583167 3.536986 40 H 13.947938 4.492468 6.144169 4.647935 6.436402 41 H 13.011161 5.802993 6.595907 6.117645 5.550402 42 H 11.856084 4.892684 3.584183 2.543371 6.828181 43 H 6.630469 5.142545 4.653825 5.377279 5.923118 44 H 11.075021 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856257 7.034234 6.728353 46 H 4.595253 5.568598 4.593340 6.087367 3.763422 47 H 2.674679 8.952490 7.678737 9.101118 8.210805 48 H 2.674657 8.044196 6.785346 8.413061 6.041903 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982996 4.816798 0.000000 39 H 3.162439 4.703822 2.407402 0.000000 40 H 4.931193 6.133242 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394144 7.165919 4.506787 5.344410 4.653164 43 H 6.815879 5.598966 6.650965 8.332523 9.348862 44 H 7.244246 8.325868 3.662454 4.640432 7.107589 45 H 8.027129 6.782348 7.417410 9.289687 11.168842 46 H 5.484276 4.850977 4.469633 6.040038 9.508692 47 H 9.750157 8.557820 8.798252 10.735746 13.276484 48 H 7.809702 7.143666 6.524947 8.104742 11.935998 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473567 7.597250 0.000000 44 H 5.767287 4.166342 9.282194 0.000000 45 H 11.639311 9.143338 2.246275 10.010393 0.000000 46 H 8.494874 8.088796 4.796008 7.561362 4.296996 47 H 13.190800 11.066185 4.697555 11.211910 2.451821 48 H 10.536371 10.233447 6.345079 9.105778 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862651918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1446 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2530 2083. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000002915 -0.000001970 2 9 0.000000284 -0.000002217 -0.000000758 3 9 -0.000000213 0.000001153 -0.000000216 4 8 -0.000000207 0.000001374 0.000000587 5 7 -0.000000061 -0.000001061 0.000002816 6 7 0.000000058 -0.000000174 -0.000001209 7 7 -0.000000230 0.000000163 0.000003574 8 7 -0.000000096 -0.000001152 0.000004800 9 7 -0.000000290 0.000002477 -0.000000013 10 6 -0.000000083 -0.000000019 0.000000085 11 6 0.000000124 -0.000000331 -0.000001522 12 6 0.000000075 -0.000001256 0.000001202 13 6 -0.000000153 0.000000283 -0.000000010 14 6 0.000000030 0.000001000 -0.000002627 15 6 0.000000221 -0.000000983 -0.000001558 16 6 0.000000253 -0.000000753 -0.000000480 17 6 -0.000000108 0.000001746 0.000000483 18 6 0.000000210 -0.000001039 -0.000001424 19 6 0.000000140 -0.000000565 -0.000000387 20 6 -0.000000223 0.000002092 0.000000190 21 6 0.000000120 -0.000001833 0.000003426 22 6 0.000000412 -0.000002559 -0.000001670 23 6 -0.000000118 0.000000883 -0.000000096 24 6 0.000000122 -0.000000325 -0.000001073 25 6 -0.000000428 0.000000316 0.000004756 26 6 0.000000253 -0.000001125 -0.000001203 27 6 -0.000000137 0.000001236 -0.000000655 28 6 0.000000081 -0.000000430 -0.000000935 29 6 -0.000000180 0.000001982 -0.000000412 30 6 -0.000000083 0.000001129 -0.000000477 31 6 -0.000000237 0.000001853 -0.000000263 32 1 0.000000285 -0.000001276 -0.000001991 33 1 0.000000082 -0.000001400 0.000001335 34 1 0.000000249 -0.000002352 0.000000774 35 1 -0.000000099 0.000001919 -0.000002254 36 1 -0.000000002 0.000001429 -0.000002693 37 1 0.000000145 0.000000668 -0.000003808 38 1 -0.000000247 0.000001384 0.000001656 39 1 -0.000000369 0.000002662 0.000000602 40 1 0.000000202 -0.000001477 -0.000000756 41 1 -0.000000425 0.000003199 0.000000480 42 1 0.000000172 -0.000002895 0.000003146 43 1 0.000000529 -0.000003456 -0.000001838 44 1 -0.000000445 0.000001023 0.000005616 45 1 0.000000355 -0.000002351 -0.000001466 46 1 -0.000000192 0.000001873 -0.000000624 47 1 0.000000176 -0.000001071 -0.000000997 48 1 -0.000000369 0.000003173 -0.000000139 ------------------------------------------------------------------- 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 0.000000163 RMS 0.000000030 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 74 120 DE= -6.96D-11 DEPred=-4.63D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 -1 Eigenvalues --- 0.00059 0.00182 0.00274 0.00333 0.00462 Eigenvalues --- 0.00591 0.00995 0.01238 0.01479 0.01529 Eigenvalues --- 0.01650 0.01792 0.01916 0.01970 0.02071 Eigenvalues --- 0.02104 0.02134 0.02154 0.02172 0.02196 Eigenvalues --- 0.02202 0.02209 0.02226 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02350 0.02481 Eigenvalues --- 0.02520 0.02934 0.03144 0.03828 0.04822 Eigenvalues --- 0.04899 0.04995 0.05453 0.05560 0.05632 Eigenvalues --- 0.05714 0.05905 0.06443 0.06742 0.07285 Eigenvalues --- 0.07444 0.08199 0.09131 0.09284 0.12273 Eigenvalues --- 0.12756 0.14430 0.14770 0.15213 0.15976 Eigenvalues --- 0.15993 0.16003 0.16005 0.16010 0.16023 Eigenvalues --- 0.16072 0.16129 0.16278 0.16701 0.16986 Eigenvalues --- 0.17841 0.18359 0.20369 0.21502 0.21846 Eigenvalues --- 0.22477 0.22793 0.23324 0.23763 0.24068 Eigenvalues --- 0.24183 0.24371 0.24694 0.24992 0.25009 Eigenvalues --- 0.25046 0.25701 0.26254 0.26693 0.27010 Eigenvalues --- 0.28131 0.28470 0.29466 0.30871 0.31425 Eigenvalues --- 0.32464 0.33224 0.33903 0.34398 0.34489 Eigenvalues --- 0.34533 0.34550 0.34820 0.35370 0.35394 Eigenvalues --- 0.35411 0.35468 0.35491 0.35538 0.35584 Eigenvalues --- 0.35682 0.35934 0.35990 0.36090 0.36571 Eigenvalues --- 0.36833 0.41014 0.42108 0.42557 0.42600 Eigenvalues --- 0.43110 0.43705 0.45088 0.45787 0.46262 Eigenvalues --- 0.46621 0.47059 0.47637 0.47703 0.47850 Eigenvalues --- 0.48520 0.49118 0.49976 0.50701 0.52754 Eigenvalues --- 0.53077 0.54597 0.56292 0.57676 0.61575 Eigenvalues --- 0.63549 0.65693 1.27040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.22518003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31828 0.68172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.465994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701226 2.561148 2 9 0 -3.564277 -1.136557 1.728031 3 9 0 -6.998694 -1.092977 -1.444089 4 8 0 -0.864833 0.296941 -1.249643 5 7 0 -2.136038 2.031918 0.742849 6 7 0 1.551060 -1.019856 0.226886 7 7 0 -1.834013 2.740204 -0.365490 8 7 0 -3.515857 3.729761 0.760019 9 7 0 8.659856 0.910534 -1.678163 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559997 0.255006 12 6 0 -1.434372 0.798750 1.032768 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801516 -2.504267 -0.945454 15 6 0 0.479774 -1.381611 0.865124 16 6 0 -3.962329 -0.899199 0.459712 17 6 0 -3.507835 -0.231893 -1.769788 18 6 0 2.651016 -0.965470 1.052717 19 6 0 -5.296967 -1.122630 0.166480 20 6 0 -4.838911 -0.442219 -2.115267 21 6 0 -3.140292 2.632362 1.397636 22 6 0 2.402194 -1.304147 2.359772 23 6 0 -5.712392 -0.884579 -1.134752 24 6 0 3.947893 -0.566656 0.487972 25 6 0 -2.691346 3.746106 -0.312063 26 6 0 5.110711 -0.517416 1.271330 27 6 0 4.034019 -0.224346 -0.869239 28 6 0 6.322858 -0.138561 0.720270 29 6 0 5.241306 0.156025 -1.432126 30 6 0 6.395156 0.201113 -0.638448 31 6 0 7.643585 0.592212 -1.211632 32 1 0 -1.525263 -2.012112 1.017894 33 1 0 -0.377242 1.029862 1.187202 34 1 0 -1.850609 0.392115 1.954386 35 1 0 -0.146628 -2.086561 -1.711569 36 1 0 -1.792512 -2.664860 -1.377624 37 1 0 -0.401231 -3.472210 -0.633114 38 1 0 -1.066725 1.250784 -1.305414 39 1 0 -2.801718 0.106021 -2.519871 40 1 0 -5.983993 -1.469825 0.928907 41 1 0 -5.197441 -0.269362 -3.123681 42 1 0 -3.552960 2.246174 2.319356 43 1 0 3.084808 -1.343927 3.196549 44 1 0 -2.712759 4.514239 -1.073039 45 1 0 5.075786 -0.778061 2.323871 46 1 0 3.135957 -0.261077 -1.475335 47 1 0 7.215841 -0.104348 1.335081 48 1 0 5.296875 0.418997 -2.483142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057230 3.612434 6.180056 2.931916 0.000000 6 N 2.560017 5.332329 8.711820 3.122600 4.813962 7 N 5.913716 4.733489 6.521548 2.773188 1.349557 8 N 7.137424 4.961898 6.344056 4.780263 2.187891 9 N 9.346041 12.853878 15.787940 9.554048 11.120707 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655157 2.960625 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917956 4.080564 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249056 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968310 4.388136 5.656522 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647118 21 C 5.939127 3.807056 6.069664 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124922 5.859976 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635132 11.128237 5.189166 6.620556 25 C 7.055221 5.363244 6.576584 4.013968 2.087977 26 C 4.698415 8.709037 12.423464 6.536483 7.700244 27 C 4.972846 8.081586 11.081774 4.941174 6.764551 28 C 6.072905 9.988345 13.529934 7.465462 8.732950 29 C 6.289797 9.444345 12.303567 6.110491 7.916735 30 C 6.761411 10.323753 13.480317 7.286301 8.834087 31 C 8.185730 11.715222 14.740768 8.513625 10.076397 32 H 2.767326 2.329908 6.071624 3.302971 4.099131 33 H 3.258638 3.891408 7.434633 2.590971 2.072421 34 H 3.393644 2.307539 6.344913 3.353597 2.058699 35 H 4.382889 4.941020 6.928893 2.531852 5.190740 36 H 4.786463 3.888439 5.438710 3.106321 5.164701 37 H 3.829692 4.586408 7.060096 3.847276 5.932811 38 H 5.193028 4.597711 6.379711 0.976569 2.439053 39 H 6.457728 4.491120 4.495499 2.324102 3.846758 40 H 6.933489 2.569960 2.608207 5.837237 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844788 3.434044 6.098076 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169338 6.683876 44 H 7.989654 6.364163 7.067375 4.607779 3.129213 45 H 4.428914 8.668001 12.652659 7.015454 7.899748 46 H 4.904782 7.478045 10.168785 4.045818 6.162150 47 H 6.771400 10.836549 14.517375 8.493475 9.611035 48 H 7.113951 9.933465 12.431682 6.285146 8.261763 6 7 8 9 10 6 N 0.000000 7 N 5.093887 0.000000 8 N 6.965396 2.252685 0.000000 9 N 7.608587 10.732758 12.733450 0.000000 10 C 3.231039 2.969149 4.488064 10.390997 0.000000 11 C 2.494444 4.447382 5.929843 10.046224 1.559949 12 C 3.587420 2.425713 3.605245 10.452516 1.545800 13 C 4.669502 3.409314 4.386257 11.830013 1.533406 14 C 3.018687 5.376513 7.009949 10.085400 2.550058 15 C 1.298410 4.884403 6.488624 8.867694 2.553583 16 C 5.519622 4.296038 4.660128 12.929239 2.574570 17 C 5.495453 3.688780 4.700499 12.221548 2.546878 18 C 1.376538 5.988224 7.756364 6.861724 4.435862 19 C 6.849065 5.215030 5.202917 14.224254 3.864197 20 C 6.830160 4.713698 5.236712 13.573420 3.841978 21 C 6.059550 2.196954 1.323589 12.315386 3.594884 22 C 2.313969 6.459821 7.932387 7.769689 4.804958 23 C 7.391217 5.364013 5.450418 14.494111 4.329288 24 C 2.453236 6.715219 8.616308 5.392293 5.549722 25 C 6.403348 1.322766 1.352570 11.779494 4.116815 26 C 3.743584 7.843498 9.628999 4.830630 6.819531 27 C 2.828323 6.593642 8.676984 4.831220 5.637056 28 C 4.877517 8.717839 10.571935 3.509222 7.924442 29 C 4.213423 7.607617 9.709016 3.509459 6.928474 30 C 5.069993 8.616305 10.612975 2.590976 7.976508 31 C 6.464283 9.754727 11.758604 1.162664 9.295769 32 H 3.327767 4.959193 6.082604 10.933766 2.142261 33 H 2.973533 2.730990 4.162072 9.481229 2.159816 34 H 4.068079 3.300852 3.916560 11.132567 2.193591 35 H 2.788837 5.287425 7.161707 9.302573 2.828846 36 H 4.057088 5.499169 6.959210 11.051053 2.764492 37 H 3.250396 6.381111 7.969322 10.119480 3.498868 38 H 3.789003 1.921084 4.050875 9.739666 1.932029 39 H 5.268676 3.537899 4.939550 11.520564 2.709161 40 H 7.581051 6.051623 5.758117 15.063375 4.726865 41 H 7.571776 5.289400 5.822699 13.982358 4.712032 42 H 6.410648 3.226026 2.152659 12.919635 4.004136 43 H 3.358020 7.318679 8.674547 7.741225 5.824118 44 H 7.106066 2.102384 2.149528 11.945260 4.950610 45 H 4.108467 8.207082 9.827636 5.631446 7.095059 46 H 2.446467 5.911011 8.072807 5.650422 4.878968 47 H 5.844313 9.637597 11.410540 3.492106 8.893780 48 H 4.842074 7.792433 9.957082 3.492742 7.270026 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813329 4.486576 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450086 5.905616 4.275577 2.218706 19 C 4.435433 4.400205 2.450312 4.832639 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896137 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571909 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174546 6.526060 24 C 4.938479 5.579419 7.045114 5.325968 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680368 8.326401 6.619376 4.728362 27 C 5.218734 5.879426 7.078526 5.346611 4.120672 28 C 7.360457 7.819900 9.434204 7.689467 5.975600 29 C 6.581109 7.145172 8.348393 6.620400 5.505803 30 C 7.542310 8.028178 9.449016 7.694505 6.305354 31 C 8.916468 9.353571 10.749553 8.998820 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726982 3.781576 3.745984 39 H 3.762054 3.869206 2.130365 3.645984 4.943625 40 H 5.145076 5.084907 3.426300 5.607260 6.464684 41 H 5.629093 5.707681 3.426358 5.391069 7.026978 42 H 5.086415 2.870324 3.919301 6.387184 5.615920 43 H 4.944806 5.449404 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821689 8.582010 6.943411 4.859583 46 H 4.565265 5.319937 6.249223 4.562496 3.713308 47 H 8.300213 8.702480 10.410435 8.674011 6.872180 48 H 7.043974 7.603652 8.609309 6.935440 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286213 6.826611 4.501884 4.967781 22 C 6.654425 7.289131 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797270 1.469653 9.267142 9.165166 25 C 4.877489 4.314637 7.252751 5.542820 5.040401 26 C 9.117266 9.143809 2.509709 10.483642 10.510455 27 C 8.134072 7.595433 2.481104 9.431168 8.962641 28 C 10.316567 10.141579 3.778455 11.674563 11.520312 29 C 9.455128 8.764243 3.760558 10.735255 10.121035 30 C 10.473497 9.976805 4.270777 11.794318 11.348970 31 C 11.820107 11.195751 5.699069 13.126224 12.557839 32 H 2.736683 3.856286 4.305576 3.967598 4.823021 33 H 4.135622 4.487363 3.629020 5.466150 5.742805 34 H 2.891524 4.123743 4.787554 4.167547 5.117435 35 H 4.547952 3.839387 4.089613 5.566168 4.988422 36 H 3.346859 3.002574 5.342230 4.128430 3.842499 37 H 4.527259 4.630623 4.294412 5.488908 5.574104 38 H 4.015299 2.893613 4.928910 5.068976 4.213255 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676851 4.781627 7.099884 4.361798 5.342940 43 H 7.572992 8.328509 2.219779 8.915405 9.581951 44 H 5.763338 4.862446 7.957144 6.323673 5.493018 45 H 9.229155 9.525486 2.744169 10.600334 10.868301 46 H 7.384936 6.650377 2.668780 8.634353 8.002553 47 H 11.240531 11.164842 4.653911 12.608445 12.543369 48 H 9.804636 8.857507 4.628133 11.028445 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829660 2.537068 9.800787 0.000000 25 C 2.089270 7.654273 5.589882 7.957353 0.000000 26 C 8.832673 3.023196 11.093403 1.402932 9.030882 27 C 8.047996 3.775624 9.772355 1.402361 7.829780 28 C 9.883727 4.406605 12.200201 2.424394 9.869763 29 C 9.186457 4.956929 11.007034 2.425275 8.778963 30 C 10.048949 5.215254 12.166255 2.801318 9.758996 31 C 11.281068 6.619915 13.437594 4.229629 10.842834 32 H 4.931903 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814156 6.125388 4.663109 3.870510 34 H 2.644231 4.596518 5.107455 6.057412 4.134354 35 H 6.395109 4.866671 5.723216 4.890112 6.515689 36 H 6.130183 5.780591 4.312058 6.390240 6.560777 37 H 6.992296 4.638648 5.929242 5.349202 7.579695 38 H 3.676264 5.656382 5.115772 5.627230 3.138912 39 H 4.673745 7.271876 3.372220 7.420031 4.258734 40 H 5.013411 8.508993 2.162167 9.982610 6.291858 41 H 5.752753 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933273 5.137667 8.217590 3.149054 43 H 7.602555 1.080620 9.816409 2.947109 8.460659 44 H 3.135041 8.473521 6.176475 8.521534 1.081467 45 H 8.943872 2.725096 11.329528 2.165031 9.367207 46 H 7.484468 4.041590 8.876826 2.146438 7.167159 47 H 10.711815 5.065639 13.185144 3.407463 10.755994 48 H 9.547000 5.899341 11.167874 3.408633 8.921597 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702523 5.026053 6.817227 6.260396 7.062945 34 H 7.053636 6.556045 8.283129 7.862535 8.645918 35 H 6.244959 4.653512 7.180724 5.842697 7.012843 36 H 7.699543 6.337431 8.754575 7.578586 8.706209 37 H 6.537523 5.502346 7.626155 6.755792 7.725555 38 H 6.922922 5.327648 7.787144 6.403577 7.564807 39 H 8.795931 7.039959 9.685877 8.116398 9.387826 40 H 11.140772 10.254029 12.380403 11.585560 12.589359 41 H 11.208730 9.502861 12.145384 10.583466 11.865328 42 H 9.153960 8.592605 10.284738 9.786800 10.578085 43 H 2.914424 4.322626 4.250862 5.322120 5.296484 44 H 9.592721 8.247104 10.320218 9.076901 10.086924 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383293 3.255799 0.000000 34 H 10.010166 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262411 4.742005 0.000000 36 H 9.983787 2.497200 4.715113 4.522252 1.776199 37 H 9.031792 2.474098 4.856210 4.871228 1.774236 38 H 8.735674 4.031688 2.595636 3.460936 3.485600 39 H 10.538131 4.316434 4.524815 4.583168 3.536985 40 H 13.947931 4.492468 6.144169 4.647935 6.436405 41 H 13.011156 5.802991 6.595908 6.117646 5.550403 42 H 11.856057 4.892684 3.584184 2.543371 6.828180 43 H 6.630470 5.142545 4.653831 5.377281 5.923116 44 H 11.074988 6.955243 4.764893 5.186570 7.110788 45 H 4.579412 6.841222 5.856289 7.034258 6.728340 46 H 4.595253 5.568599 4.593277 6.087322 3.763451 47 H 2.674679 8.952490 7.678750 9.101127 8.210797 48 H 2.674657 8.044197 6.785292 8.413019 6.041926 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162436 4.703820 2.407403 0.000000 40 H 4.931197 6.133245 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344412 4.653162 43 H 6.815877 5.598961 6.650971 8.332526 9.348861 44 H 7.244245 8.325867 3.662454 4.640434 7.107587 45 H 8.027116 6.782323 7.417436 9.289699 11.168849 46 H 5.484298 4.851022 4.469578 6.040016 9.508677 47 H 9.750149 8.557807 8.798266 10.735752 13.276487 48 H 7.809721 7.143704 6.524899 8.104721 11.935984 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473568 7.597254 0.000000 44 H 5.767289 4.166342 9.282202 0.000000 45 H 11.639320 9.143374 2.246278 10.010438 0.000000 46 H 8.494859 8.088733 4.796007 7.561281 4.296996 47 H 13.190805 11.066202 4.697558 11.211934 2.451821 48 H 10.536355 10.233384 6.345079 9.105692 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866504435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2458 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2717 1894. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000447 -0.000002896 -0.000001955 2 9 0.000000310 -0.000002230 -0.000000699 3 9 -0.000000135 0.000001164 -0.000000195 4 8 -0.000000195 0.000001339 0.000000565 5 7 -0.000000094 -0.000000984 0.000002762 6 7 0.000000068 -0.000000181 -0.000001264 7 7 -0.000000219 0.000000283 0.000003453 8 7 -0.000000160 -0.000001164 0.000004914 9 7 -0.000000303 0.000002456 -0.000000020 10 6 -0.000000005 0.000000020 0.000000097 11 6 0.000000133 -0.000000360 -0.000001564 12 6 0.000000103 -0.000001329 0.000001213 13 6 -0.000000045 0.000000324 0.000000001 14 6 0.000000037 0.000001012 -0.000002648 15 6 0.000000211 -0.000000970 -0.000001531 16 6 0.000000129 -0.000000797 -0.000000413 17 6 -0.000000208 0.000001764 0.000000343 18 6 0.000000209 -0.000001051 -0.000001374 19 6 0.000000089 -0.000000563 -0.000000460 20 6 -0.000000263 0.000002073 0.000000249 21 6 0.000000013 -0.000001811 0.000003521 22 6 0.000000404 -0.000002556 -0.000001680 23 6 -0.000000105 0.000000891 -0.000000112 24 6 0.000000112 -0.000000312 -0.000001083 25 6 -0.000000265 0.000000149 0.000004706 26 6 0.000000182 -0.000001129 -0.000001168 27 6 -0.000000107 0.000001229 -0.000000691 28 6 0.000000098 -0.000000414 -0.000000902 29 6 -0.000000212 0.000001948 -0.000000419 30 6 -0.000000116 0.000001133 -0.000000542 31 6 -0.000000173 0.000001885 -0.000000261 32 1 0.000000269 -0.000001287 -0.000001978 33 1 0.000000084 -0.000001399 0.000001335 34 1 0.000000236 -0.000002364 0.000000792 35 1 -0.000000104 0.000001917 -0.000002246 36 1 -0.000000009 0.000001432 -0.000002690 37 1 0.000000141 0.000000673 -0.000003802 38 1 -0.000000264 0.000001401 0.000001680 39 1 -0.000000350 0.000002668 0.000000605 40 1 0.000000223 -0.000001477 -0.000000760 41 1 -0.000000411 0.000003201 0.000000497 42 1 0.000000172 -0.000002891 0.000003127 43 1 0.000000534 -0.000003466 -0.000001832 44 1 -0.000000454 0.000001034 0.000005619 45 1 0.000000352 -0.000002328 -0.000001463 46 1 -0.000000184 0.000001866 -0.000000615 47 1 0.000000189 -0.000001057 -0.000000982 48 1 -0.000000365 0.000003154 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 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 74 121 DE= 3.64D-11 DEPred=-9.47D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 -1 Eigenvalues --- 0.00045 0.00196 0.00284 0.00338 0.00462 Eigenvalues --- 0.00591 0.00995 0.01238 0.01480 0.01529 Eigenvalues --- 0.01648 0.01796 0.01918 0.01967 0.02072 Eigenvalues --- 0.02106 0.02134 0.02155 0.02172 0.02196 Eigenvalues --- 0.02202 0.02209 0.02227 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02350 0.02482 Eigenvalues --- 0.02520 0.02933 0.03191 0.03829 0.04815 Eigenvalues --- 0.04923 0.05007 0.05454 0.05569 0.05633 Eigenvalues --- 0.05719 0.05912 0.06464 0.06751 0.07284 Eigenvalues --- 0.07442 0.08197 0.09166 0.09286 0.12274 Eigenvalues --- 0.12786 0.14512 0.14907 0.15451 0.15986 Eigenvalues --- 0.15994 0.16002 0.16009 0.16011 0.16025 Eigenvalues --- 0.16072 0.16138 0.16273 0.16734 0.17038 Eigenvalues --- 0.17849 0.18369 0.20387 0.21506 0.21999 Eigenvalues --- 0.22488 0.22795 0.23328 0.23810 0.24073 Eigenvalues --- 0.24206 0.24411 0.24697 0.24995 0.25008 Eigenvalues --- 0.25074 0.25935 0.26574 0.26816 0.27266 Eigenvalues --- 0.28228 0.28849 0.29479 0.31025 0.31466 Eigenvalues --- 0.32506 0.33243 0.33897 0.34405 0.34499 Eigenvalues --- 0.34536 0.34561 0.34826 0.35373 0.35402 Eigenvalues --- 0.35413 0.35467 0.35495 0.35547 0.35585 Eigenvalues --- 0.35689 0.35963 0.35988 0.36213 0.36602 Eigenvalues --- 0.36925 0.41080 0.42155 0.42559 0.42638 Eigenvalues --- 0.43131 0.43836 0.45093 0.45782 0.46346 Eigenvalues --- 0.46699 0.47085 0.47660 0.47699 0.47876 Eigenvalues --- 0.48566 0.49150 0.50231 0.50881 0.52736 Eigenvalues --- 0.53089 0.54692 0.56285 0.57688 0.61622 Eigenvalues --- 0.63568 0.65779 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.08467889D-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: 0.51575 0.48425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94173 0.00000 -0.00000 0.00000 0.00000 1.94173 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 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0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 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0.00000 0.00515 D25 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D26 0.00780 0.00000 0.00000 -0.00000 0.00000 0.00780 D27 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92406 -0.00000 -0.00000 0.00000 0.00000 -0.92405 D31 1.24446 0.00000 -0.00000 0.00000 0.00000 1.24446 D32 -2.99049 -0.00000 -0.00000 0.00000 0.00000 -2.99049 D33 -2.99458 -0.00000 -0.00000 0.00000 0.00000 -2.99458 D34 -0.82607 0.00000 -0.00000 0.00000 0.00000 -0.82606 D35 1.22217 -0.00000 -0.00000 0.00000 0.00000 1.22217 D36 1.17255 -0.00000 -0.00000 0.00000 0.00000 1.17256 D37 -2.94211 0.00000 -0.00000 0.00000 0.00000 -2.94211 D38 -0.89388 -0.00000 -0.00000 0.00000 0.00000 -0.89388 D39 1.16667 0.00000 -0.00000 0.00000 0.00000 1.16667 D40 -0.91784 -0.00000 -0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 0.00000 -0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 -0.00000 0.00000 0.00000 -3.06530 D43 1.13338 -0.00000 -0.00000 0.00000 0.00000 1.13338 D44 -0.96765 -0.00000 -0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 -0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 -0.00000 0.00000 0.00000 -3.04337 D47 1.13878 0.00000 -0.00000 0.00000 0.00000 1.13878 D48 -3.09565 0.00000 -0.00000 0.00000 0.00000 -3.09565 D49 0.04991 -0.00000 -0.00000 0.00000 0.00000 0.04991 D50 1.12690 -0.00000 -0.00000 0.00000 0.00000 1.12690 D51 -2.01072 -0.00000 -0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 -0.00000 0.00000 0.00000 -0.98610 D53 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 D54 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 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-0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D88 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11933 -0.00000 -0.00002 -0.00000 -0.00002 -3.11934 D90 0.02251 -0.00000 -0.00002 -0.00000 -0.00002 0.02249 D91 0.02108 -0.00000 -0.00002 -0.00000 -0.00002 0.02106 D92 -3.12027 -0.00000 -0.00002 -0.00000 -0.00002 -3.12029 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00000 0.00000 -0.00000 0.00193 D103 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D104 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.528116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701235 2.561143 2 9 0 -3.564276 -1.136557 1.728031 3 9 0 -6.998697 -1.092971 -1.444084 4 8 0 -0.864834 0.296940 -1.249646 5 7 0 -2.136035 2.031916 0.742850 6 7 0 1.551059 -1.019857 0.226883 7 7 0 -1.834013 2.740203 -0.365489 8 7 0 -3.515851 3.729761 0.760026 9 7 0 8.659857 0.910538 -1.678158 10 6 0 -1.554994 -0.206810 -0.135052 11 6 0 -0.884040 -1.560000 0.255001 12 6 0 -1.434369 0.798748 1.032767 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801517 -2.504267 -0.945460 15 6 0 0.479773 -1.381615 0.865120 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507837 -0.231892 -1.769788 18 6 0 2.651015 -0.965473 1.052714 19 6 0 -5.296968 -1.122627 0.166483 20 6 0 -4.838914 -0.442216 -2.115265 21 6 0 -3.140286 2.632362 1.397641 22 6 0 2.402193 -1.304154 2.359769 23 6 0 -5.712394 -0.884575 -1.134748 24 6 0 3.947892 -0.566656 0.487971 25 6 0 -2.691344 3.746106 -0.312059 26 6 0 5.110705 -0.517397 1.271335 27 6 0 4.034023 -0.224363 -0.869244 28 6 0 6.322853 -0.138541 0.720277 29 6 0 5.241310 0.156009 -1.432129 30 6 0 6.395155 0.201115 -0.638445 31 6 0 7.643585 0.592215 -1.211628 32 1 0 -1.525264 -2.012115 1.017889 33 1 0 -0.377239 1.029859 1.187199 34 1 0 -1.850604 0.392113 1.954385 35 1 0 -0.146629 -2.086560 -1.711574 36 1 0 -1.792514 -2.664858 -1.377630 37 1 0 -0.401233 -3.472211 -0.633121 38 1 0 -1.066726 1.250783 -1.305416 39 1 0 -2.801720 0.106022 -2.519871 40 1 0 -5.983993 -1.469822 0.928910 41 1 0 -5.197445 -0.269358 -3.123678 42 1 0 -3.552951 2.246173 2.319362 43 1 0 3.084808 -1.343938 3.196545 44 1 0 -2.712759 4.514240 -1.073034 45 1 0 5.075776 -0.778027 2.323879 46 1 0 3.135965 -0.261108 -1.475344 47 1 0 7.215831 -0.104312 1.335092 48 1 0 5.296883 0.418967 -2.483149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596153 4.267136 6.292371 0.000000 5 N 5.057231 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332327 8.711820 3.122601 4.813960 7 N 5.913718 4.733487 6.521545 2.773188 1.349557 8 N 7.137424 4.961897 6.344057 4.780264 2.187891 9 N 9.346041 12.853876 15.787943 9.554050 11.120703 10 C 3.849519 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655158 2.960624 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080566 6.375376 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249055 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388137 5.656519 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647118 21 C 5.939127 3.807055 6.069666 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124924 5.859975 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635129 11.128237 5.189167 6.620552 25 C 7.055223 5.363242 6.576582 4.013969 2.087977 26 C 4.698414 8.709031 12.423462 6.536479 7.700229 27 C 4.972846 8.081588 11.081779 4.941180 6.764558 28 C 6.072905 9.988339 13.529933 7.465460 8.732936 29 C 6.289797 9.444346 12.303572 6.110497 7.916741 30 C 6.761410 10.323751 13.480319 7.286302 8.834083 31 C 8.185730 11.715220 14.740770 8.513626 10.076392 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258641 3.891408 7.434633 2.590971 2.072421 34 H 3.393643 2.307538 6.344913 3.353597 2.058699 35 H 4.382888 4.941022 6.928897 2.531851 5.190740 36 H 4.786462 3.888442 5.438712 3.106319 5.164701 37 H 3.829690 4.586410 7.060098 3.847276 5.932811 38 H 5.193030 4.597711 6.379710 0.976569 2.439054 39 H 6.457729 4.491120 4.495499 2.324102 3.846759 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844786 3.434045 6.098080 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169340 6.683876 44 H 7.989656 6.364161 7.067373 4.607779 3.129213 45 H 4.428913 8.667991 12.652654 7.015447 7.899725 46 H 4.904782 7.478051 10.168793 4.045831 6.162169 47 H 6.771399 10.836542 14.517372 8.493470 9.611016 48 H 7.113952 9.933469 12.431689 6.285156 8.261776 6 7 8 9 10 6 N 0.000000 7 N 5.093886 0.000000 8 N 6.965393 2.252685 0.000000 9 N 7.608588 10.732757 12.733445 0.000000 10 C 3.231038 2.969148 4.488064 10.390997 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587416 2.425713 3.605245 10.452512 1.545800 13 C 4.669502 3.409313 4.386259 11.830014 1.533406 14 C 3.018688 5.376512 7.009950 10.085402 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519621 4.296036 4.660128 12.929239 2.574570 17 C 5.495454 3.688779 4.700501 12.221551 2.546877 18 C 1.376538 5.988223 7.756361 6.861724 4.435862 19 C 6.849065 5.215027 5.202917 14.224255 3.864196 20 C 6.830160 4.713696 5.236715 13.573423 3.841978 21 C 6.059546 2.196954 1.323589 12.315380 3.594885 22 C 2.313969 6.459822 7.932385 7.769689 4.804958 23 C 7.391218 5.364011 5.450419 14.494113 4.329288 24 C 2.453236 6.715217 8.616303 5.392293 5.549721 25 C 6.403346 1.322766 1.352570 11.779491 4.116815 26 C 3.743584 7.843486 9.628980 4.830630 6.819526 27 C 2.828323 6.593653 8.676993 4.831220 5.637061 28 C 4.877517 8.717828 10.571918 3.509222 7.924438 29 C 4.213423 7.607627 9.709023 3.509459 6.928477 30 C 5.069994 8.616304 10.612969 2.590976 7.976508 31 C 6.464283 9.754725 11.758598 1.162664 9.295768 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973529 2.730991 4.162071 9.481224 2.159816 34 H 4.068075 3.300852 3.916560 11.132562 2.193591 35 H 2.788838 5.287424 7.161708 9.302575 2.828847 36 H 4.057089 5.499167 6.959211 11.051055 2.764492 37 H 3.250398 6.381111 7.969323 10.119483 3.498868 38 H 3.789004 1.921084 4.050876 9.739667 1.932029 39 H 5.268677 3.537899 4.939553 11.520568 2.709161 40 H 7.581050 6.051621 5.758117 15.063375 4.726864 41 H 7.571777 5.289398 5.822702 13.982363 4.712032 42 H 6.410644 3.226026 2.152659 12.919627 4.004137 43 H 3.358020 7.318681 8.674546 7.741225 5.824118 44 H 7.106065 2.102384 2.149528 11.945259 4.950610 45 H 4.108468 8.207060 9.827607 5.631446 7.095051 46 H 2.446468 5.911034 8.072829 5.650422 4.878978 47 H 5.844313 9.637579 11.410514 3.492106 8.893773 48 H 4.842074 7.792451 9.957099 3.492742 7.270032 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744326 4.800106 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571908 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579415 7.045114 5.325970 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680355 8.326397 6.619381 4.728362 27 C 5.218735 5.879431 7.078531 5.346608 4.120672 28 C 7.360457 7.819889 9.434201 7.689473 5.975600 29 C 6.581110 7.145175 8.348398 6.620399 5.505804 30 C 7.542311 8.028174 9.449017 7.694508 6.305354 31 C 8.916469 9.353567 10.749554 8.998822 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089946 2.829964 4.230686 3.124623 35 H 2.165285 4.185055 3.537845 1.091004 2.743845 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745986 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615918 43 H 4.944806 5.449403 7.188718 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821670 8.582002 6.943419 4.859582 46 H 4.565266 5.319950 6.249232 4.562489 3.713309 47 H 8.300213 8.702465 10.410429 8.674018 6.872180 48 H 7.043975 7.603660 8.609316 6.935436 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286216 6.826607 4.501885 4.967783 22 C 6.654423 7.289131 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797271 1.469653 9.267141 9.165167 25 C 4.877487 4.314637 7.252750 5.542819 5.040401 26 C 9.117261 9.143807 2.509709 10.483638 10.510454 27 C 8.134075 7.595438 2.481104 9.431171 8.962647 28 C 10.316563 10.141578 3.778455 11.674560 11.520311 29 C 9.455131 8.764249 3.760558 10.735259 10.121041 30 C 10.473496 9.976807 4.270777 11.794319 11.348973 31 C 11.820107 11.195754 5.699069 13.126225 12.557842 32 H 2.736683 3.856285 4.305575 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466150 5.742805 34 H 2.891524 4.123744 4.787549 4.167548 5.117436 35 H 4.547954 3.839388 4.089614 5.566171 4.988424 36 H 3.346862 3.002573 5.342231 4.128434 3.842499 37 H 4.527261 4.630623 4.294414 5.488910 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781631 7.099878 4.361800 5.342944 43 H 7.572990 8.328509 2.219779 8.915403 9.581951 44 H 5.763336 4.862446 7.957143 6.323670 5.493017 45 H 9.229147 9.525481 2.744169 10.600327 10.868296 46 H 7.384943 6.650387 2.668780 8.634360 8.002562 47 H 11.240525 11.164838 4.653911 12.608440 12.543366 48 H 9.804642 8.857516 4.628133 11.028451 10.178966 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829654 2.537068 9.800787 0.000000 25 C 2.089270 7.654274 5.589881 7.957350 0.000000 26 C 8.832655 3.023195 11.093400 1.402932 9.030867 27 C 8.048003 3.775624 9.772360 1.402361 7.829791 28 C 9.883710 4.406604 12.200199 2.424394 9.869749 29 C 9.186462 4.956929 11.007038 2.425275 8.778972 30 C 10.048943 5.215253 12.166256 2.801318 9.758993 31 C 11.281062 6.619915 13.437596 4.229629 10.842832 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814155 6.125388 4.663104 3.870511 34 H 2.644231 4.596514 5.107455 6.057406 4.134354 35 H 6.395110 4.866671 5.723219 4.890114 6.515689 36 H 6.130185 5.780591 4.312060 6.390241 6.560777 37 H 6.992297 4.638648 5.929243 5.349204 7.579695 38 H 3.676265 5.656384 5.115771 5.627230 3.138913 39 H 4.673748 7.271877 3.372220 7.420033 4.258735 40 H 5.013411 8.508991 2.162167 9.982609 6.291855 41 H 5.752756 9.428334 2.144646 9.837153 5.505423 42 H 1.081205 6.933268 5.137671 8.217582 3.149054 43 H 7.602553 1.080620 9.816408 2.947109 8.460660 44 H 3.135041 8.473522 6.176473 8.521532 1.081467 45 H 8.943844 2.725095 11.329523 2.165031 9.367182 46 H 7.484486 4.041591 8.876833 2.146438 7.167183 47 H 10.711791 5.065638 13.185141 3.407463 10.755973 48 H 9.547013 5.899341 11.167882 3.408633 8.921617 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702509 5.026058 6.817214 6.260398 7.062940 34 H 7.053623 6.556047 8.283117 7.862536 8.645913 35 H 6.244965 4.653509 7.180729 5.842696 7.012846 36 H 7.699548 6.337429 8.754580 7.578584 8.706212 37 H 6.537533 5.502342 7.626164 6.755789 7.725558 38 H 6.922916 5.327658 7.787139 6.403586 7.564808 39 H 8.795929 7.039965 9.685877 8.116405 9.387829 40 H 11.140767 10.254032 12.380400 11.585563 12.589359 41 H 11.208729 9.502867 12.145384 10.583472 11.865332 42 H 9.153940 8.592609 10.284719 9.786803 10.578077 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592707 8.247117 10.320204 9.076913 10.086923 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383288 3.255800 0.000000 34 H 10.010160 2.600612 1.779354 0.000000 35 H 8.253073 3.058782 4.262409 4.742005 0.000000 36 H 9.983789 2.497201 4.715112 4.522253 1.776199 37 H 9.031795 2.474098 4.856210 4.871228 1.774236 38 H 8.735675 4.031688 2.595636 3.460937 3.485600 39 H 10.538135 4.316433 4.524815 4.583169 3.536986 40 H 13.947931 4.492467 6.144169 4.647935 6.436408 41 H 13.011160 5.802990 6.595908 6.117647 5.550405 42 H 11.856049 4.892685 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653832 5.377279 5.923116 44 H 11.074987 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841222 5.856267 7.034238 6.728348 46 H 4.595253 5.568599 4.593292 6.087332 3.763443 47 H 2.674679 8.952490 7.678733 9.101111 8.210804 48 H 2.674657 8.044198 6.785300 8.413026 6.041922 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703819 2.407402 0.000000 40 H 4.931201 6.133247 6.047596 4.950175 0.000000 41 H 4.514494 6.282101 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344415 4.653164 43 H 6.815876 5.598961 6.650974 8.332527 9.348859 44 H 7.244244 8.325867 3.662454 4.640435 7.107584 45 H 8.027124 6.782338 7.417424 9.289694 11.168841 46 H 5.484292 4.851009 4.469597 6.040027 9.508683 47 H 9.750156 8.557819 8.798257 10.735750 13.276482 48 H 7.809718 7.143696 6.524913 8.104731 11.935989 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473568 7.597249 0.000000 44 H 5.767288 4.166342 9.282205 0.000000 45 H 11.639317 9.143344 2.246276 10.010414 0.000000 46 H 8.494868 8.088749 4.796007 7.561307 4.296996 47 H 13.190803 11.066176 4.697556 11.211913 2.451821 48 H 10.536365 10.233394 6.345079 9.105715 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866902174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 811 236. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000002881 -0.000001942 2 9 0.000000330 -0.000002240 -0.000000644 3 9 -0.000000039 0.000001173 -0.000000171 4 8 -0.000000179 0.000001313 0.000000555 5 7 -0.000000109 -0.000000937 0.000002723 6 7 0.000000098 -0.000000189 -0.000001301 7 7 -0.000000191 0.000000424 0.000003299 8 7 -0.000000180 -0.000001225 0.000004968 9 7 -0.000000262 0.000002477 -0.000000045 10 6 0.000000075 0.000000053 0.000000053 11 6 0.000000156 -0.000000398 -0.000001576 12 6 0.000000124 -0.000001381 0.000001213 13 6 0.000000063 0.000000360 0.000000019 14 6 0.000000041 0.000001006 -0.000002647 15 6 0.000000206 -0.000000969 -0.000001496 16 6 -0.000000014 -0.000000851 -0.000000314 17 6 -0.000000332 0.000001782 0.000000167 18 6 0.000000180 -0.000001043 -0.000001347 19 6 0.000000048 -0.000000555 -0.000000526 20 6 -0.000000300 0.000002048 0.000000319 21 6 -0.000000141 -0.000001746 0.000003641 22 6 0.000000383 -0.000002569 -0.000001669 23 6 -0.000000093 0.000000902 -0.000000153 24 6 0.000000093 -0.000000302 -0.000001119 25 6 -0.000000142 0.000000024 0.000004691 26 6 0.000000217 -0.000001149 -0.000001124 27 6 -0.000000052 0.000001274 -0.000000756 28 6 0.000000139 -0.000000409 -0.000000989 29 6 -0.000000141 0.000001964 -0.000000343 30 6 -0.000000077 0.000001162 -0.000000644 31 6 -0.000000381 0.000001810 -0.000000150 32 1 0.000000248 -0.000001285 -0.000001969 33 1 0.000000098 -0.000001394 0.000001331 34 1 0.000000213 -0.000002389 0.000000835 35 1 -0.000000100 0.000001924 -0.000002248 36 1 -0.000000021 0.000001434 -0.000002690 37 1 0.000000134 0.000000685 -0.000003796 38 1 -0.000000283 0.000001421 0.000001702 39 1 -0.000000333 0.000002673 0.000000615 40 1 0.000000237 -0.000001475 -0.000000762 41 1 -0.000000392 0.000003197 0.000000521 42 1 0.000000176 -0.000002894 0.000003117 43 1 0.000000519 -0.000003461 -0.000001845 44 1 -0.000000452 0.000001030 0.000005627 45 1 0.000000369 -0.000002360 -0.000001462 46 1 -0.000000191 0.000001885 -0.000000597 47 1 0.000000186 -0.000001092 -0.000000975 48 1 -0.000000385 0.000003173 -0.000000094 ------------------------------------------------------------------- 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 0.000000172 RMS 0.000000038 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 74 122 DE= 1.82D-12 DEPred=-3.53D-12 R=-5.16D-01 Trust test=-5.16D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00062 0.00189 0.00288 0.00333 0.00467 Eigenvalues --- 0.00592 0.00994 0.01237 0.01480 0.01529 Eigenvalues --- 0.01655 0.01799 0.01926 0.01978 0.02071 Eigenvalues --- 0.02105 0.02134 0.02154 0.02172 0.02197 Eigenvalues --- 0.02203 0.02210 0.02226 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02291 0.02355 0.02483 Eigenvalues --- 0.02520 0.02934 0.03157 0.03831 0.04828 Eigenvalues --- 0.04909 0.05005 0.05457 0.05559 0.05632 Eigenvalues --- 0.05713 0.05897 0.06471 0.06740 0.07270 Eigenvalues --- 0.07438 0.08205 0.09141 0.09290 0.12278 Eigenvalues --- 0.12747 0.14465 0.14792 0.15378 0.15981 Eigenvalues --- 0.15994 0.16003 0.16008 0.16010 0.16025 Eigenvalues --- 0.16074 0.16132 0.16270 0.16732 0.17059 Eigenvalues --- 0.17853 0.18362 0.20309 0.21516 0.21976 Eigenvalues --- 0.22486 0.22797 0.23323 0.23772 0.24081 Eigenvalues --- 0.24198 0.24387 0.24697 0.24990 0.25007 Eigenvalues --- 0.25080 0.25925 0.26565 0.26813 0.27236 Eigenvalues --- 0.28170 0.28710 0.29474 0.30919 0.31415 Eigenvalues --- 0.32484 0.33205 0.33886 0.34405 0.34495 Eigenvalues --- 0.34536 0.34551 0.34824 0.35379 0.35392 Eigenvalues --- 0.35412 0.35469 0.35494 0.35539 0.35583 Eigenvalues --- 0.35686 0.35963 0.35984 0.36139 0.36591 Eigenvalues --- 0.36829 0.41003 0.42136 0.42578 0.42595 Eigenvalues --- 0.43126 0.43694 0.45107 0.45818 0.46315 Eigenvalues --- 0.46632 0.47056 0.47654 0.47702 0.47836 Eigenvalues --- 0.48525 0.49129 0.49974 0.50855 0.52743 Eigenvalues --- 0.53088 0.54578 0.56309 0.57681 0.61573 Eigenvalues --- 0.63585 0.65717 1.27003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.91970312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36385 0.63615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 -0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 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1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08556 0.00000 -0.00000 0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 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-3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.453166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701227 2.561147 2 9 0 -3.564277 -1.136557 1.728031 3 9 0 -6.998695 -1.092975 -1.444088 4 8 0 -0.864834 0.296941 -1.249643 5 7 0 -2.136038 2.031917 0.742850 6 7 0 1.551060 -1.019857 0.226885 7 7 0 -1.834014 2.740204 -0.365489 8 7 0 -3.515857 3.729760 0.760022 9 7 0 8.659857 0.910532 -1.678162 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559998 0.255004 12 6 0 -1.434371 0.798749 1.032768 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801516 -2.504266 -0.945456 15 6 0 0.479774 -1.381612 0.865123 16 6 0 -3.962329 -0.899199 0.459712 17 6 0 -3.507835 -0.231893 -1.769788 18 6 0 2.651016 -0.965471 1.052716 19 6 0 -5.296967 -1.122629 0.166480 20 6 0 -4.838912 -0.442218 -2.115267 21 6 0 -3.140292 2.632361 1.397638 22 6 0 2.402194 -1.304147 2.359771 23 6 0 -5.712392 -0.884578 -1.134751 24 6 0 3.947893 -0.566656 0.487972 25 6 0 -2.691347 3.746105 -0.312061 26 6 0 5.110709 -0.517409 1.271332 27 6 0 4.034021 -0.224352 -0.869241 28 6 0 6.322857 -0.138555 0.720272 29 6 0 5.241308 0.156018 -1.432127 30 6 0 6.395156 0.201112 -0.638448 31 6 0 7.643586 0.592211 -1.211631 32 1 0 -1.525263 -2.012113 1.017892 33 1 0 -0.377242 1.029862 1.187201 34 1 0 -1.850607 0.392114 1.954386 35 1 0 -0.146628 -2.086560 -1.711571 36 1 0 -1.792512 -2.664859 -1.377627 37 1 0 -0.401231 -3.472210 -0.633117 38 1 0 -1.066725 1.250785 -1.305414 39 1 0 -2.801718 0.106022 -2.519871 40 1 0 -5.983993 -1.469825 0.928908 41 1 0 -5.197441 -0.269360 -3.123680 42 1 0 -3.552959 2.246172 2.319359 43 1 0 3.084808 -1.343929 3.196548 44 1 0 -2.712761 4.514240 -1.073036 45 1 0 5.075783 -0.778048 2.323874 46 1 0 3.135960 -0.261088 -1.475339 47 1 0 7.215838 -0.104335 1.335085 48 1 0 5.296878 0.418984 -2.483145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057229 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122601 4.813962 7 N 5.913716 4.733488 6.521546 2.773189 1.349557 8 N 7.137423 4.961897 6.344055 4.780264 2.187891 9 N 9.346041 12.853878 15.787941 9.554049 11.120709 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390096 3.835016 12 C 3.655156 2.960624 6.377706 2.405325 1.448134 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917956 4.080565 6.375375 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249055 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968310 4.388136 5.656521 19 C 6.530158 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647118 21 C 5.939126 3.807055 6.069663 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124922 5.859975 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128237 5.189166 6.620556 25 C 7.055221 5.363243 6.576582 4.013969 2.087977 26 C 4.698415 8.709035 12.423463 6.536481 7.700240 27 C 4.972846 8.081588 11.081776 4.941176 6.764555 28 C 6.072905 9.988343 13.529934 7.465462 8.732947 29 C 6.289797 9.444346 12.303569 6.110493 7.916739 30 C 6.761410 10.323753 13.480317 7.286302 8.834087 31 C 8.185730 11.715222 14.740769 8.513626 10.076397 32 H 2.767326 2.329908 6.071624 3.302971 4.099131 33 H 3.258638 3.891408 7.434632 2.590971 2.072421 34 H 3.393643 2.307539 6.344913 3.353597 2.058699 35 H 4.382889 4.941021 6.928894 2.531852 5.190740 36 H 4.786463 3.888439 5.438710 3.106321 5.164701 37 H 3.829692 4.586409 7.060096 3.847276 5.932811 38 H 5.193028 4.597711 6.379710 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846758 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844786 3.434043 6.098076 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169338 6.683876 44 H 7.989654 6.364161 7.067373 4.607779 3.129213 45 H 4.428913 8.667998 12.652657 7.015451 7.899740 46 H 4.904782 7.478047 10.168788 4.045823 6.162159 47 H 6.771400 10.836547 14.517374 8.493473 9.611030 48 H 7.113951 9.933467 12.431684 6.285150 8.261770 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965396 2.252685 0.000000 9 N 7.608588 10.732761 12.733452 0.000000 10 C 3.231039 2.969149 4.488064 10.390998 0.000000 11 C 2.494444 4.447382 5.929843 10.046224 1.559949 12 C 3.587419 2.425714 3.605245 10.452516 1.545800 13 C 4.669502 3.409314 4.386257 11.830014 1.533406 14 C 3.018687 5.376513 7.009949 10.085400 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296037 4.660127 12.929239 2.574570 17 C 5.495454 3.688779 4.700499 12.221549 2.546878 18 C 1.376538 5.988224 7.756364 6.861724 4.435862 19 C 6.849065 5.215028 5.202915 14.224254 3.864196 20 C 6.830160 4.713697 5.236712 13.573421 3.841978 21 C 6.059549 2.196954 1.323589 12.315387 3.594884 22 C 2.313969 6.459821 7.932386 7.769689 4.804958 23 C 7.391217 5.364012 5.450417 14.494112 4.329288 24 C 2.453236 6.715220 8.616308 5.392293 5.549722 25 C 6.403349 1.322766 1.352570 11.779497 4.116815 26 C 3.743584 7.843495 9.628994 4.830630 6.819529 27 C 2.828323 6.593648 8.676990 4.831220 5.637058 28 C 4.877517 8.717837 10.571931 3.509222 7.924441 29 C 4.213423 7.607623 9.709021 3.509459 6.928476 30 C 5.069993 8.616307 10.612976 2.590976 7.976509 31 C 6.464283 9.754729 11.758605 1.162664 9.295769 32 H 3.327767 4.959193 6.082603 10.933766 2.142261 33 H 2.973533 2.730990 4.162071 9.481229 2.159816 34 H 4.068079 3.300852 3.916560 11.132566 2.193591 35 H 2.788837 5.287425 7.161707 9.302573 2.828846 36 H 4.057088 5.499168 6.959210 11.051053 2.764492 37 H 3.250397 6.381111 7.969322 10.119480 3.498868 38 H 3.789004 1.921084 4.050875 9.739667 1.932029 39 H 5.268676 3.537899 4.939551 11.520565 2.709161 40 H 7.581051 6.051622 5.758116 15.063375 4.726865 41 H 7.571777 5.289399 5.822699 13.982360 4.712032 42 H 6.410647 3.226026 2.152659 12.919636 4.004136 43 H 3.358020 7.318679 8.674546 7.741225 5.824118 44 H 7.106067 2.102384 2.149528 11.945264 4.950610 45 H 4.108467 8.207074 9.827626 5.631446 7.095056 46 H 2.446468 5.911021 8.072817 5.650422 4.878972 47 H 5.844313 9.637592 11.410533 3.492106 8.893778 48 H 4.842074 7.792442 9.957091 3.492742 7.270029 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486576 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450085 5.905615 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896137 2.530894 3.609394 6.111048 5.431429 22 C 3.910861 4.571908 6.187062 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526060 24 C 4.938479 5.579418 7.045114 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680364 8.326400 6.619377 4.728362 27 C 5.218734 5.879429 7.078528 5.346609 4.120672 28 C 7.360457 7.819897 9.434203 7.689469 5.975600 29 C 6.581110 7.145174 8.348395 6.620399 5.505804 30 C 7.542311 8.028178 9.449017 7.694506 6.305354 31 C 8.916468 9.353571 10.749554 8.998820 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130366 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026978 42 H 5.086415 2.870324 3.919302 6.387184 5.615919 43 H 4.944806 5.449403 7.188718 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356976 6.821683 8.582007 6.943414 4.859582 46 H 4.565265 5.319943 6.249226 4.562493 3.713309 47 H 8.300213 8.702475 10.410433 8.674013 6.872180 48 H 7.043974 7.603656 8.609312 6.935438 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745313 4.286214 6.826610 4.501884 4.967781 22 C 6.654424 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797271 1.469653 9.267142 9.165167 25 C 4.877487 4.314637 7.252751 5.542819 5.040401 26 C 9.117264 9.143808 2.509709 10.483640 10.510455 27 C 8.134073 7.595435 2.481104 9.431170 8.962643 28 C 10.316566 10.141578 3.778455 11.674562 11.520311 29 C 9.455130 8.764245 3.760558 10.735257 10.121038 30 C 10.473497 9.976806 4.270777 11.794319 11.348971 31 C 11.820108 11.195752 5.699069 13.126225 12.557840 32 H 2.736683 3.856286 4.305576 3.967598 4.823020 33 H 4.135622 4.487363 3.629019 5.466150 5.742805 34 H 2.891524 4.123743 4.787552 4.167547 5.117435 35 H 4.547952 3.839387 4.089613 5.566169 4.988423 36 H 3.346860 3.002573 5.342230 4.128431 3.842499 37 H 4.527259 4.630623 4.294413 5.488909 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676851 4.781628 7.099883 4.361797 5.342941 43 H 7.572991 8.328509 2.219779 8.915405 9.581951 44 H 5.763337 4.862445 7.957144 6.323671 5.493017 45 H 9.229152 9.525484 2.744169 10.600332 10.868299 46 H 7.384939 6.650381 2.668780 8.634355 8.002556 47 H 11.240529 11.164840 4.653911 12.608444 12.543368 48 H 9.804639 8.857511 4.628133 11.028448 10.178961 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829659 2.537068 9.800787 0.000000 25 C 2.089270 7.654273 5.589880 7.957353 0.000000 26 C 8.832667 3.023195 11.093402 1.402932 9.030878 27 C 8.048000 3.775624 9.772357 1.402361 7.829786 28 C 9.883723 4.406604 12.200200 2.424394 9.869760 29 C 9.186461 4.956929 11.007035 2.425275 8.778969 30 C 10.048949 5.215254 12.166255 2.801318 9.758998 31 C 11.281069 6.619915 13.437595 4.229629 10.842837 32 H 4.931903 4.210318 4.841204 5.685561 6.023753 33 H 3.201052 3.814155 6.125388 4.663109 3.870510 34 H 2.644231 4.596516 5.107455 6.057411 4.134354 35 H 6.395109 4.866671 5.723217 4.890113 6.515689 36 H 6.130183 5.780591 4.312059 6.390240 6.560777 37 H 6.992296 4.638649 5.929242 5.349202 7.579695 38 H 3.676265 5.656382 5.115772 5.627230 3.138913 39 H 4.673746 7.271876 3.372220 7.420031 4.258734 40 H 5.013409 8.508992 2.162167 9.982610 6.291856 41 H 5.752754 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933271 5.137667 8.217588 3.149054 43 H 7.602553 1.080620 9.816409 2.947109 8.460659 44 H 3.135041 8.473521 6.176473 8.521535 1.081467 45 H 8.943863 2.725096 11.329526 2.165031 9.367199 46 H 7.484476 4.041591 8.876828 2.146438 7.167170 47 H 10.711808 5.065639 13.185143 3.407463 10.755989 48 H 9.547007 5.899341 11.167877 3.408633 8.921608 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702519 5.026056 6.817224 6.260398 7.062945 34 H 7.053632 6.556047 8.283125 7.862537 8.645917 35 H 6.244961 4.653510 7.180725 5.842696 7.012844 36 H 7.699544 6.337429 8.754576 7.578585 8.706210 37 H 6.537526 5.502344 7.626157 6.755790 7.725555 38 H 6.922920 5.327653 7.787143 6.403582 7.564809 39 H 8.795930 7.039961 9.685877 8.116401 9.387827 40 H 11.140770 10.254030 12.380402 11.585562 12.589359 41 H 11.208730 9.502863 12.145384 10.583468 11.865329 42 H 9.153954 8.592608 10.284733 9.786804 10.578085 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592717 8.247111 10.320215 9.076908 10.086926 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383293 3.255799 0.000000 34 H 10.010165 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262411 4.742005 0.000000 36 H 9.983787 2.497200 4.715113 4.522252 1.776199 37 H 9.031792 2.474098 4.856210 4.871228 1.774236 38 H 8.735676 4.031688 2.595636 3.460936 3.485600 39 H 10.538133 4.316434 4.524815 4.583168 3.536986 40 H 13.947931 4.492468 6.144169 4.647935 6.436406 41 H 13.011157 5.802991 6.595908 6.117647 5.550404 42 H 11.856057 4.892684 3.584183 2.543371 6.828180 43 H 6.630470 5.142545 4.653831 5.377280 5.923116 44 H 11.074991 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841222 5.856282 7.034251 6.728342 46 H 4.595253 5.568599 4.593284 6.087326 3.763447 47 H 2.674679 8.952490 7.678745 9.101122 8.210799 48 H 2.674657 8.044197 6.785297 8.413023 6.041923 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162435 4.703820 2.407403 0.000000 40 H 4.931198 6.133245 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394145 7.165918 4.506787 5.344413 4.653162 43 H 6.815877 5.598962 6.650971 8.332526 9.348860 44 H 7.244245 8.325867 3.662454 4.640434 7.107585 45 H 8.027119 6.782328 7.417432 9.289697 11.168846 46 H 5.484296 4.851016 4.469586 6.040020 9.508680 47 H 9.750151 8.557811 8.798263 10.735751 13.276486 48 H 7.809719 7.143700 6.524905 8.104725 11.935986 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473568 7.597252 0.000000 44 H 5.767288 4.166342 9.282203 0.000000 45 H 11.639319 9.143364 2.246277 10.010430 0.000000 46 H 8.494862 8.088740 4.796007 7.561293 4.296996 47 H 13.190804 11.066194 4.697557 11.211929 2.451821 48 H 10.536358 10.233390 6.345079 9.105704 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866753692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3351 2806. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000002904 -0.000001936 2 9 0.000000286 -0.000002222 -0.000000745 3 9 -0.000000181 0.000001157 -0.000000206 4 8 -0.000000193 0.000001370 0.000000571 5 7 0.000000004 -0.000001086 0.000002743 6 7 0.000000100 -0.000000172 -0.000001240 7 7 -0.000000265 0.000000184 0.000003590 8 7 -0.000000135 -0.000001065 0.000004770 9 7 -0.000000305 0.000002467 -0.000000015 10 6 -0.000000068 0.000000020 0.000000100 11 6 0.000000120 -0.000000355 -0.000001535 12 6 0.000000063 -0.000001239 0.000001209 13 6 -0.000000117 0.000000294 -0.000000013 14 6 0.000000031 0.000001000 -0.000002638 15 6 0.000000212 -0.000000984 -0.000001551 16 6 0.000000200 -0.000000782 -0.000000432 17 6 -0.000000163 0.000001756 0.000000416 18 6 0.000000209 -0.000001038 -0.000001364 19 6 0.000000133 -0.000000566 -0.000000398 20 6 -0.000000230 0.000002089 0.000000217 21 6 0.000000117 -0.000001848 0.000003438 22 6 0.000000417 -0.000002551 -0.000001727 23 6 -0.000000109 0.000000891 -0.000000124 24 6 0.000000103 -0.000000327 -0.000001040 25 6 -0.000000387 0.000000251 0.000004775 26 6 0.000000202 -0.000001126 -0.000001201 27 6 -0.000000145 0.000001221 -0.000000663 28 6 0.000000077 -0.000000443 -0.000000843 29 6 -0.000000252 0.000001960 -0.000000470 30 6 -0.000000113 0.000001116 -0.000000468 31 6 -0.000000106 0.000001898 -0.000000306 32 1 0.000000281 -0.000001278 -0.000001993 33 1 0.000000083 -0.000001403 0.000001336 34 1 0.000000249 -0.000002365 0.000000787 35 1 -0.000000094 0.000001922 -0.000002259 36 1 -0.000000008 0.000001432 -0.000002691 37 1 0.000000143 0.000000669 -0.000003803 38 1 -0.000000250 0.000001384 0.000001663 39 1 -0.000000365 0.000002665 0.000000605 40 1 0.000000204 -0.000001480 -0.000000758 41 1 -0.000000420 0.000003199 0.000000492 42 1 0.000000152 -0.000002911 0.000003177 43 1 0.000000514 -0.000003465 -0.000001848 44 1 -0.000000446 0.000001018 0.000005628 45 1 0.000000365 -0.000002327 -0.000001474 46 1 -0.000000184 0.000001862 -0.000000622 47 1 0.000000182 -0.000001054 -0.000000996 48 1 -0.000000359 0.000003164 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000022 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 74 123 DE= 1.82D-11 DEPred=-4.45D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 0 Eigenvalues --- 0.00047 0.00192 0.00294 0.00342 0.00463 Eigenvalues --- 0.00583 0.00995 0.01236 0.01480 0.01528 Eigenvalues --- 0.01651 0.01797 0.01921 0.01965 0.02072 Eigenvalues --- 0.02106 0.02134 0.02158 0.02172 0.02196 Eigenvalues --- 0.02201 0.02209 0.02227 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02350 0.02482 Eigenvalues --- 0.02520 0.02934 0.03187 0.03830 0.04820 Eigenvalues --- 0.04932 0.05016 0.05458 0.05579 0.05636 Eigenvalues --- 0.05719 0.05912 0.06480 0.06750 0.07277 Eigenvalues --- 0.07440 0.08195 0.09204 0.09289 0.12286 Eigenvalues --- 0.12735 0.14573 0.15013 0.15449 0.15981 Eigenvalues --- 0.15995 0.16003 0.16007 0.16012 0.16032 Eigenvalues --- 0.16077 0.16139 0.16275 0.16735 0.17052 Eigenvalues --- 0.17858 0.18360 0.20415 0.21510 0.22076 Eigenvalues --- 0.22501 0.22804 0.23327 0.23849 0.24064 Eigenvalues --- 0.24214 0.24444 0.24698 0.24997 0.25008 Eigenvalues --- 0.25076 0.25953 0.26570 0.26825 0.27230 Eigenvalues --- 0.28218 0.28746 0.29470 0.31010 0.31462 Eigenvalues --- 0.32505 0.33330 0.33878 0.34406 0.34502 Eigenvalues --- 0.34537 0.34562 0.34825 0.35376 0.35401 Eigenvalues --- 0.35413 0.35465 0.35494 0.35551 0.35584 Eigenvalues --- 0.35691 0.35964 0.35988 0.36275 0.36592 Eigenvalues --- 0.36943 0.41048 0.42144 0.42541 0.42667 Eigenvalues --- 0.43164 0.43979 0.45081 0.45814 0.46340 Eigenvalues --- 0.46726 0.47081 0.47668 0.47698 0.47850 Eigenvalues --- 0.48580 0.49139 0.50297 0.50862 0.52768 Eigenvalues --- 0.53094 0.54631 0.56292 0.57731 0.61712 Eigenvalues --- 0.63649 0.65820 1.26985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.57132516D-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: 0.73631 0.26369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 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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=-6.080500D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701234 2.561144 2 9 0 -3.564276 -1.136555 1.728032 3 9 0 -6.998697 -1.092972 -1.444084 4 8 0 -0.864834 0.296939 -1.249646 5 7 0 -2.136034 2.031917 0.742848 6 7 0 1.551059 -1.019857 0.226884 7 7 0 -1.834012 2.740203 -0.365492 8 7 0 -3.515851 3.729762 0.760021 9 7 0 8.659855 0.910541 -1.678158 10 6 0 -1.554994 -0.206811 -0.135052 11 6 0 -0.884040 -1.560000 0.255003 12 6 0 -1.434369 0.798748 1.032766 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801518 -2.504268 -0.945458 15 6 0 0.479773 -1.381615 0.865122 16 6 0 -3.962329 -0.899197 0.459713 17 6 0 -3.507836 -0.231894 -1.769788 18 6 0 2.651015 -0.965473 1.052715 19 6 0 -5.296968 -1.122627 0.166483 20 6 0 -4.838914 -0.442218 -2.115265 21 6 0 -3.140286 2.632363 1.397638 22 6 0 2.402194 -1.304154 2.359770 23 6 0 -5.712394 -0.884576 -1.134748 24 6 0 3.947892 -0.566656 0.487972 25 6 0 -2.691343 3.746105 -0.312063 26 6 0 5.110707 -0.517407 1.271333 27 6 0 4.034020 -0.224353 -0.869241 28 6 0 6.322855 -0.138550 0.720274 29 6 0 5.241307 0.156019 -1.432126 30 6 0 6.395154 0.201117 -0.638445 31 6 0 7.643584 0.592217 -1.211628 32 1 0 -1.525264 -2.012114 1.017891 33 1 0 -0.377239 1.029859 1.187198 34 1 0 -1.850605 0.392114 1.954384 35 1 0 -0.146629 -2.086562 -1.711572 36 1 0 -1.792514 -2.664860 -1.377628 37 1 0 -0.401233 -3.472212 -0.633118 38 1 0 -1.066725 1.250782 -1.305417 39 1 0 -2.801720 0.106020 -2.519871 40 1 0 -5.983993 -1.469820 0.928911 41 1 0 -5.197444 -0.269361 -3.123678 42 1 0 -3.552952 2.246175 2.319359 43 1 0 3.084808 -1.343937 3.196546 44 1 0 -2.712757 4.514239 -1.073039 45 1 0 5.075781 -0.778045 2.323875 46 1 0 3.135960 -0.261091 -1.475339 47 1 0 7.215835 -0.104329 1.335088 48 1 0 5.296878 0.418986 -2.483144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596153 4.267136 6.292371 0.000000 5 N 5.057232 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332327 8.711820 3.122600 4.813959 7 N 5.913719 4.733487 6.521546 2.773188 1.349557 8 N 7.137426 4.961897 6.344057 4.780264 2.187891 9 N 9.346041 12.853875 15.787942 9.554048 11.120701 10 C 3.849519 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655159 2.960624 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917954 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254212 9.968310 4.388137 5.656519 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647118 21 C 5.939128 3.807055 6.069665 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124924 5.859975 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635130 11.128237 5.189166 6.620552 25 C 7.055224 5.363242 6.576583 4.013969 2.087977 26 C 4.698415 8.709032 12.423463 6.536481 7.700234 27 C 4.972846 8.081586 11.081777 4.941176 6.764551 28 C 6.072905 9.988340 13.529934 7.465461 8.732940 29 C 6.289797 9.444344 12.303570 6.110493 7.916734 30 C 6.761410 10.323751 13.480318 7.286301 8.834081 31 C 8.185730 11.715219 14.740769 8.513625 10.076390 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258642 3.891408 7.434633 2.590971 2.072421 34 H 3.393644 2.307538 6.344913 3.353597 2.058699 35 H 4.382888 4.941022 6.928896 2.531851 5.190740 36 H 4.786462 3.888442 5.438712 3.106319 5.164701 37 H 3.829690 4.586410 7.060097 3.847276 5.932811 38 H 5.193031 4.597711 6.379710 0.976569 2.439054 39 H 6.457729 4.491120 4.495499 2.324102 3.846759 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844788 3.434044 6.098079 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169341 6.683877 44 H 7.989657 6.364161 7.067373 4.607779 3.129213 45 H 4.428913 8.667995 12.652656 7.015450 7.899735 46 H 4.904782 7.478047 10.168789 4.045824 6.162156 47 H 6.771400 10.836544 14.517373 8.493472 9.611022 48 H 7.113951 9.933466 12.431686 6.285150 8.261765 6 7 8 9 10 6 N 0.000000 7 N 5.093886 0.000000 8 N 6.965393 2.252685 0.000000 9 N 7.608588 10.732754 12.733442 0.000000 10 C 3.231038 2.969149 4.488064 10.390996 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587416 2.425713 3.605245 10.452510 1.545800 13 C 4.669502 3.409313 4.386258 11.830013 1.533406 14 C 3.018688 5.376512 7.009950 10.085403 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519621 4.296037 4.660128 12.929238 2.574570 17 C 5.495454 3.688779 4.700501 12.221549 2.546878 18 C 1.376538 5.988223 7.756361 6.861724 4.435862 19 C 6.849065 5.215028 5.202916 14.224253 3.864196 20 C 6.830160 4.713697 5.236714 13.573422 3.841978 21 C 6.059546 2.196954 1.323589 12.315377 3.594885 22 C 2.313969 6.459823 7.932386 7.769689 4.804959 23 C 7.391217 5.364012 5.450419 14.494112 4.329288 24 C 2.453236 6.715217 8.616303 5.392293 5.549721 25 C 6.403346 1.322766 1.352570 11.779488 4.116815 26 C 3.743584 7.843490 9.628987 4.830630 6.819527 27 C 2.828323 6.593645 8.676985 4.831220 5.637057 28 C 4.877517 8.717831 10.571922 3.509222 7.924439 29 C 4.213423 7.607618 9.709015 3.509459 6.928474 30 C 5.069993 8.616301 10.612967 2.590976 7.976507 31 C 6.464283 9.754722 11.758595 1.162664 9.295767 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973529 2.730990 4.162071 9.481222 2.159816 34 H 4.068075 3.300852 3.916560 11.132560 2.193591 35 H 2.788838 5.287424 7.161708 9.302575 2.828847 36 H 4.057089 5.499168 6.959211 11.051056 2.764492 37 H 3.250399 6.381111 7.969323 10.119484 3.498868 38 H 3.789003 1.921084 4.050876 9.739664 1.932029 39 H 5.268676 3.537899 4.939553 11.520566 2.709161 40 H 7.581050 6.051621 5.758116 15.063374 4.726865 41 H 7.571777 5.289399 5.822702 13.982362 4.712032 42 H 6.410643 3.226026 2.152659 12.919625 4.004137 43 H 3.358020 7.318682 8.674547 7.741225 5.824118 44 H 7.106064 2.102384 2.149528 11.945255 4.950610 45 H 4.108467 8.207070 9.827619 5.631446 7.095055 46 H 2.446468 5.911019 8.072815 5.650422 4.878972 47 H 5.844313 9.637586 11.410523 3.492106 8.893776 48 H 4.842074 7.792438 9.957085 3.492742 7.270027 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609395 6.111049 5.431429 22 C 3.910861 4.571909 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579415 7.045114 5.325970 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680359 8.326399 6.619379 4.728362 27 C 5.218734 5.879426 7.078528 5.346611 4.120672 28 C 7.360457 7.819891 9.434202 7.689471 5.975600 29 C 6.581110 7.145170 8.348395 6.620401 5.505804 30 C 7.542311 8.028172 9.449016 7.694508 6.305354 31 C 8.916468 9.353565 10.749553 8.998822 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124623 35 H 2.165285 4.185055 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387185 5.615918 43 H 4.944806 5.449404 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821678 8.582005 6.943416 4.859583 46 H 4.565265 5.319940 6.249227 4.562494 3.713309 47 H 8.300213 8.702470 10.410431 8.674015 6.872180 48 H 7.043974 7.603652 8.609312 6.935439 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286216 6.826607 4.501885 4.967783 22 C 6.654424 7.289132 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797271 1.469653 9.267141 9.165167 25 C 4.877487 4.314638 7.252750 5.542819 5.040401 26 C 9.117263 9.143808 2.509709 10.483639 10.510455 27 C 8.134072 7.595435 2.481104 9.431169 8.962644 28 C 10.316564 10.141578 3.778455 11.674561 11.520311 29 C 9.455129 8.764246 3.760558 10.735257 10.121039 30 C 10.473496 9.976806 4.270777 11.794318 11.348972 31 C 11.820106 11.195752 5.699069 13.126224 12.557840 32 H 2.736683 3.856285 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466150 5.742806 34 H 2.891524 4.123744 4.787549 4.167548 5.117436 35 H 4.547954 3.839388 4.089614 5.566171 4.988424 36 H 3.346862 3.002573 5.342231 4.128433 3.842499 37 H 4.527260 4.630623 4.294414 5.488910 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781630 7.099879 4.361800 5.342944 43 H 7.572991 8.328509 2.219779 8.915404 9.581952 44 H 5.763337 4.862446 7.957143 6.323671 5.493017 45 H 9.229150 9.525484 2.744169 10.600330 10.868298 46 H 7.384939 6.650382 2.668780 8.634356 8.002557 47 H 11.240527 11.164840 4.653911 12.608442 12.543368 48 H 9.804638 8.857512 4.628133 11.028448 10.178962 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039601 8.845012 0.000000 24 C 7.829654 2.537068 9.800787 0.000000 25 C 2.089270 7.654274 5.589881 7.957349 0.000000 26 C 8.832660 3.023195 11.093401 1.402932 9.030873 27 C 8.047995 3.775624 9.772357 1.402361 7.829782 28 C 9.883714 4.406604 12.200200 2.424394 9.869753 29 C 9.186455 4.956929 11.007036 2.425275 8.778963 30 C 10.048941 5.215254 12.166255 2.801318 9.758991 31 C 11.281060 6.619915 13.437595 4.229629 10.842829 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201052 3.814156 6.125388 4.663104 3.870511 34 H 2.644231 4.596515 5.107455 6.057406 4.134354 35 H 6.395109 4.866671 5.723219 4.890114 6.515689 36 H 6.130184 5.780591 4.312060 6.390241 6.560777 37 H 6.992297 4.638648 5.929243 5.349205 7.579695 38 H 3.676265 5.656384 5.115772 5.627229 3.138913 39 H 4.673748 7.271877 3.372220 7.420032 4.258735 40 H 5.013411 8.508991 2.162167 9.982609 6.291855 41 H 5.752756 9.428334 2.144646 9.837153 5.505424 42 H 1.081205 6.933269 5.137670 8.217582 3.149054 43 H 7.602554 1.080620 9.816409 2.947109 8.460661 44 H 3.135041 8.473522 6.176474 8.521531 1.081467 45 H 8.943855 2.725096 11.329525 2.165031 9.367193 46 H 7.484473 4.041591 8.876830 2.146438 7.167168 47 H 10.711799 5.065639 13.185142 3.407463 10.755981 48 H 9.547001 5.899341 11.167878 3.408633 8.921602 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702514 5.026051 6.817217 6.260393 7.062938 34 H 7.053626 6.556043 8.283119 7.862532 8.645912 35 H 6.244963 4.653512 7.180728 5.842698 7.012846 36 H 7.699546 6.337431 8.754578 7.578586 8.706212 37 H 6.537530 5.502346 7.626161 6.755793 7.725559 38 H 6.922918 5.327652 7.787141 6.403580 7.564806 39 H 8.795930 7.039962 9.685877 8.116402 9.387827 40 H 11.140768 10.254030 12.380401 11.585561 12.589358 41 H 11.208730 9.502865 12.145384 10.583469 11.865331 42 H 9.153946 8.592603 10.284724 9.786797 10.578076 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592712 8.247108 10.320208 9.076903 10.086920 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383286 3.255800 0.000000 34 H 10.010159 2.600611 1.779354 0.000000 35 H 8.253073 3.058782 4.262409 4.742005 0.000000 36 H 9.983789 2.497201 4.715112 4.522253 1.776199 37 H 9.031796 2.474098 4.856210 4.871228 1.774236 38 H 8.735673 4.031688 2.595636 3.460936 3.485600 39 H 10.538133 4.316433 4.524815 4.583169 3.536986 40 H 13.947930 4.492467 6.144169 4.647935 6.436408 41 H 13.011158 5.802990 6.595908 6.117647 5.550405 42 H 11.856047 4.892685 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653832 5.377279 5.923116 44 H 11.074983 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841222 5.856276 7.034245 6.728344 46 H 4.595253 5.568599 4.593280 6.087324 3.763448 47 H 2.674679 8.952490 7.678738 9.101116 8.210802 48 H 2.674657 8.044198 6.785291 8.413019 6.041925 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931201 6.133247 6.047597 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506787 5.344415 4.653164 43 H 6.815876 5.598960 6.650974 8.332527 9.348859 44 H 7.244245 8.325867 3.662454 4.640435 7.107584 45 H 8.027121 6.782332 7.417431 9.289697 11.168844 46 H 5.484296 4.851018 4.469586 6.040022 9.508680 47 H 9.750154 8.557815 8.798261 10.735752 13.276483 48 H 7.809721 7.143703 6.524904 8.104726 11.935986 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473569 7.597250 0.000000 44 H 5.767288 4.166342 9.282205 0.000000 45 H 11.639319 9.143356 2.246277 10.010425 0.000000 46 H 8.494864 8.088737 4.796007 7.561291 4.296996 47 H 13.190804 11.066184 4.697557 11.211921 2.451821 48 H 10.536361 10.233384 6.345079 9.105699 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3867240521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2407 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2910 1149. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 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 0.000000442 -0.000002891 -0.000001927 2 9 0.000000284 -0.000002224 -0.000000759 3 9 -0.000000194 0.000001150 -0.000000212 4 8 -0.000000187 0.000001363 0.000000563 5 7 -0.000000043 -0.000001015 0.000002716 6 7 0.000000100 -0.000000190 -0.000001248 7 7 -0.000000208 0.000000166 0.000003582 8 7 -0.000000142 -0.000001085 0.000004781 9 7 -0.000000291 0.000002465 -0.000000027 10 6 -0.000000081 0.000000028 0.000000095 11 6 0.000000123 -0.000000370 -0.000001539 12 6 0.000000057 -0.000001223 0.000001197 13 6 -0.000000132 0.000000298 -0.000000031 14 6 0.000000026 0.000001000 -0.000002647 15 6 0.000000217 -0.000000975 -0.000001549 16 6 0.000000230 -0.000000775 -0.000000416 17 6 -0.000000142 0.000001757 0.000000441 18 6 0.000000196 -0.000001044 -0.000001371 19 6 0.000000134 -0.000000575 -0.000000385 20 6 -0.000000228 0.000002093 0.000000206 21 6 0.000000110 -0.000001884 0.000003472 22 6 0.000000424 -0.000002544 -0.000001719 23 6 -0.000000100 0.000000896 -0.000000128 24 6 0.000000115 -0.000000322 -0.000001025 25 6 -0.000000391 0.000000237 0.000004792 26 6 0.000000203 -0.000001125 -0.000001205 27 6 -0.000000137 0.000001231 -0.000000680 28 6 0.000000074 -0.000000439 -0.000000876 29 6 -0.000000215 0.000001966 -0.000000453 30 6 -0.000000086 0.000001122 -0.000000491 31 6 -0.000000187 0.000001879 -0.000000264 32 1 0.000000282 -0.000001284 -0.000001990 33 1 0.000000083 -0.000001406 0.000001338 34 1 0.000000246 -0.000002368 0.000000794 35 1 -0.000000096 0.000001921 -0.000002255 36 1 -0.000000004 0.000001434 -0.000002687 37 1 0.000000142 0.000000672 -0.000003801 38 1 -0.000000254 0.000001386 0.000001668 39 1 -0.000000370 0.000002667 0.000000605 40 1 0.000000203 -0.000001484 -0.000000759 41 1 -0.000000424 0.000003199 0.000000493 42 1 0.000000147 -0.000002901 0.000003162 43 1 0.000000518 -0.000003464 -0.000001840 44 1 -0.000000440 0.000001021 0.000005621 45 1 0.000000361 -0.000002334 -0.000001475 46 1 -0.000000185 0.000001874 -0.000000621 47 1 0.000000182 -0.000001067 -0.000000996 48 1 -0.000000366 0.000003166 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000019 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 74 124 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00052 0.00210 0.00291 0.00340 0.00465 Eigenvalues --- 0.00585 0.00994 0.01235 0.01480 0.01528 Eigenvalues --- 0.01651 0.01800 0.01928 0.01969 0.02072 Eigenvalues --- 0.02106 0.02134 0.02156 0.02172 0.02197 Eigenvalues --- 0.02202 0.02209 0.02227 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02351 0.02482 Eigenvalues --- 0.02520 0.02935 0.03205 0.03829 0.04817 Eigenvalues --- 0.04932 0.05012 0.05456 0.05575 0.05635 Eigenvalues --- 0.05720 0.05922 0.06476 0.06745 0.07285 Eigenvalues --- 0.07438 0.08197 0.09170 0.09289 0.12279 Eigenvalues --- 0.12758 0.14619 0.14894 0.15482 0.15978 Eigenvalues --- 0.15994 0.16003 0.16008 0.16011 0.16031 Eigenvalues --- 0.16076 0.16136 0.16271 0.16725 0.17059 Eigenvalues --- 0.17840 0.18381 0.20402 0.21504 0.22047 Eigenvalues --- 0.22494 0.22808 0.23333 0.23882 0.24062 Eigenvalues --- 0.24215 0.24465 0.24701 0.25000 0.25008 Eigenvalues --- 0.25076 0.25941 0.26559 0.26821 0.27212 Eigenvalues --- 0.28221 0.28779 0.29463 0.30953 0.31451 Eigenvalues --- 0.32499 0.33359 0.33876 0.34403 0.34497 Eigenvalues --- 0.34538 0.34557 0.34824 0.35375 0.35407 Eigenvalues --- 0.35413 0.35468 0.35495 0.35551 0.35585 Eigenvalues --- 0.35686 0.35967 0.35991 0.36281 0.36589 Eigenvalues --- 0.37009 0.41042 0.42157 0.42582 0.42688 Eigenvalues --- 0.43144 0.43930 0.45107 0.45793 0.46335 Eigenvalues --- 0.46701 0.47085 0.47663 0.47700 0.47857 Eigenvalues --- 0.48559 0.49135 0.50236 0.50876 0.52752 Eigenvalues --- 0.53215 0.54643 0.56320 0.57700 0.61673 Eigenvalues --- 0.63749 0.65938 1.26987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.67220873D-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= 5.17235689D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 -0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 -0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00000 -0.00000 -0.98476 D11 1.10157 -0.00000 0.00000 -0.00000 -0.00000 1.10157 D12 -3.12223 -0.00000 0.00000 -0.00000 -0.00000 -3.12223 D13 2.11195 -0.00000 0.00000 -0.00000 -0.00000 2.11195 D14 -2.08491 -0.00000 0.00000 -0.00000 -0.00000 -2.08491 D15 -0.02552 -0.00000 0.00000 -0.00000 -0.00000 -0.02552 D16 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D17 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D18 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 -0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D23 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D24 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00000 -0.00000 -0.92406 D31 1.24446 -0.00000 0.00000 -0.00000 -0.00000 1.24446 D32 -2.99049 -0.00000 0.00000 -0.00000 -0.00000 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00000 -0.00000 -2.99458 D34 -0.82606 -0.00000 0.00000 -0.00000 -0.00000 -0.82607 D35 1.22217 -0.00000 0.00000 -0.00000 -0.00000 1.22217 D36 1.17256 -0.00000 0.00000 -0.00000 -0.00000 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00000 -0.00000 -2.94211 D38 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D39 1.16667 0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09566 D49 0.04991 -0.00000 0.00000 -0.00000 -0.00000 0.04991 D50 1.12690 -0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 -0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 0.00000 0.00000 -0.00000 -0.00000 1.12691 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 -0.00000 -0.00000 -3.06440 D57 -1.06922 -0.00000 0.00000 -0.00000 -0.00000 -1.06922 D58 3.11139 -0.00000 0.00000 -0.00000 -0.00000 3.11139 D59 1.02266 -0.00000 0.00000 -0.00000 -0.00000 1.02266 D60 -3.11721 0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 0.00000 0.00000 -0.00000 -0.00000 -1.02533 D63 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91778 D64 -1.25111 -0.00000 0.00000 -0.00000 -0.00000 -1.25111 D65 -2.18522 -0.00000 0.00000 -0.00000 -0.00000 -2.18523 D66 0.92906 -0.00000 0.00000 -0.00001 -0.00001 0.92906 D67 -0.12012 -0.00000 0.00000 -0.00000 -0.00000 -0.12012 D68 2.99417 -0.00000 0.00000 -0.00001 -0.00001 2.99417 D69 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11933 0.00000 0.00000 0.00001 0.00001 -3.11933 D90 0.02250 0.00000 0.00000 0.00000 0.00000 0.02250 D91 0.02107 0.00000 0.00000 0.00000 0.00000 0.02107 D92 -3.12028 -0.00000 0.00000 0.00000 0.00000 -3.12028 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 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=-5.135016D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701222 2.561148 2 9 0 -3.564277 -1.136560 1.728029 3 9 0 -6.998694 -1.092978 -1.444091 4 8 0 -0.864834 0.296943 -1.249642 5 7 0 -2.136040 2.031917 0.742852 6 7 0 1.551060 -1.019856 0.226885 7 7 0 -1.834015 2.740206 -0.365486 8 7 0 -3.515860 3.729760 0.760022 9 7 0 8.659859 0.910527 -1.678165 10 6 0 -1.554994 -0.206808 -0.135049 11 6 0 -0.884039 -1.559996 0.255005 12 6 0 -1.434374 0.798750 1.032770 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801515 -2.504265 -0.945456 15 6 0 0.479774 -1.381610 0.865124 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507835 -0.231891 -1.769788 18 6 0 2.651016 -0.965469 1.052716 19 6 0 -5.296967 -1.122633 0.166478 20 6 0 -4.838911 -0.442217 -2.115268 21 6 0 -3.140295 2.632361 1.397639 22 6 0 2.402194 -1.304143 2.359772 23 6 0 -5.712392 -0.884580 -1.134753 24 6 0 3.947894 -0.566655 0.487971 25 6 0 -2.691348 3.746107 -0.312059 26 6 0 5.110710 -0.517409 1.271331 27 6 0 4.034021 -0.224353 -0.869242 28 6 0 6.322858 -0.138556 0.720271 29 6 0 5.241309 0.156016 -1.432129 30 6 0 6.395157 0.201110 -0.638449 31 6 0 7.643587 0.592206 -1.211633 32 1 0 -1.525262 -2.012112 1.017893 33 1 0 -0.377244 1.029862 1.187204 34 1 0 -1.850610 0.392114 1.954387 35 1 0 -0.146627 -2.086557 -1.711570 36 1 0 -1.792511 -2.664858 -1.377626 37 1 0 -0.401229 -3.472208 -0.633116 38 1 0 -1.066725 1.250786 -1.305411 39 1 0 -2.801718 0.106025 -2.519870 40 1 0 -5.983993 -1.469830 0.928905 41 1 0 -5.197440 -0.269359 -3.123681 42 1 0 -3.552964 2.246171 2.319358 43 1 0 3.084808 -1.343924 3.196548 44 1 0 -2.712761 4.514241 -1.073034 45 1 0 5.075784 -0.778048 2.323873 46 1 0 3.135960 -0.261088 -1.475339 47 1 0 7.215839 -0.104338 1.335083 48 1 0 5.296879 0.418982 -2.483147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596149 4.267136 6.292371 0.000000 5 N 5.057228 3.612435 6.180056 2.931916 0.000000 6 N 2.560017 5.332329 8.711820 3.122601 4.813964 7 N 5.913713 4.733490 6.521548 2.773188 1.349557 8 N 7.137421 4.961900 6.344056 4.780263 2.187891 9 N 9.346041 12.853880 15.787941 9.554051 11.120714 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655155 2.960625 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906509 14 C 3.917957 4.080563 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222214 1.350340 3.589083 3.734585 3.465106 17 C 6.249055 3.613355 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968310 4.388136 5.656523 19 C 6.530158 2.332563 2.343221 4.864607 4.502761 20 C 7.395757 4.108252 2.353429 4.133880 4.647117 21 C 5.939125 3.807057 6.069664 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124921 5.859975 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635133 11.128237 5.189166 6.620559 25 C 7.055218 5.363245 6.576585 4.013968 2.087977 26 C 4.698415 8.709036 12.423464 6.536482 7.700243 27 C 4.972846 8.081589 11.081776 4.941177 6.764559 28 C 6.072905 9.988345 13.529934 7.465462 8.732950 29 C 6.289797 9.444347 12.303568 6.110494 7.916743 30 C 6.761410 10.323755 13.480318 7.286302 8.834092 31 C 8.185730 11.715224 14.740769 8.513627 10.076402 32 H 2.767327 2.329907 6.071625 3.302971 4.099131 33 H 3.258635 3.891408 7.434633 2.590971 2.072420 34 H 3.393642 2.307539 6.344912 3.353597 2.058699 35 H 4.382890 4.941019 6.928893 2.531852 5.190740 36 H 4.786464 3.888437 5.438710 3.106321 5.164701 37 H 3.829694 4.586407 7.060096 3.847276 5.932811 38 H 5.193025 4.597712 6.379711 0.976569 2.439053 39 H 6.457728 4.491120 4.495499 2.324102 3.846757 40 H 6.933489 2.569960 2.608207 5.837237 5.206111 41 H 8.351489 5.192143 2.596899 4.754388 5.442253 42 H 5.844786 3.434046 6.098075 4.874760 2.130481 43 H 2.445334 6.812480 11.102951 6.169337 6.683875 44 H 7.989651 6.364164 7.067377 4.607779 3.129213 45 H 4.428913 8.667999 12.652658 7.015451 7.899743 46 H 4.904782 7.478048 10.168787 4.045824 6.162162 47 H 6.771400 10.836549 14.517374 8.493474 9.611034 48 H 7.113951 9.933469 12.431684 6.285151 8.261774 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965398 2.252685 0.000000 9 N 7.608588 10.732765 12.733458 0.000000 10 C 3.231040 2.969149 4.488064 10.390999 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587422 2.425713 3.605245 10.452521 1.545800 13 C 4.669503 3.409315 4.386258 11.830015 1.533406 14 C 3.018686 5.376513 7.009949 10.085398 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519622 4.296039 4.660129 12.929240 2.574569 17 C 5.495454 3.688780 4.700498 12.221550 2.546877 18 C 1.376538 5.988224 7.756365 6.861724 4.435863 19 C 6.849065 5.215031 5.202918 14.224255 3.864196 20 C 6.830160 4.713698 5.236712 13.573421 3.841978 21 C 6.059551 2.196954 1.323589 12.315393 3.594884 22 C 2.313969 6.459819 7.932386 7.769689 4.804958 23 C 7.391217 5.364014 5.450418 14.494112 4.329288 24 C 2.453236 6.715221 8.616311 5.392293 5.549723 25 C 6.403349 1.322766 1.352570 11.779501 4.116815 26 C 3.743584 7.843496 9.628997 4.830630 6.819530 27 C 2.828323 6.593650 8.676993 4.831220 5.637059 28 C 4.877517 8.717839 10.571935 3.509223 7.924442 29 C 4.213423 7.607626 9.709025 3.509459 6.928477 30 C 5.069993 8.616310 10.612980 2.590976 7.976510 31 C 6.464283 9.754732 11.758610 1.162664 9.295771 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973536 2.730989 4.162071 9.481235 2.159816 34 H 4.068081 3.300852 3.916560 11.132572 2.193591 35 H 2.788836 5.287425 7.161707 9.302571 2.828847 36 H 4.057087 5.499169 6.959210 11.051051 2.764492 37 H 3.250395 6.381111 7.969322 10.119476 3.498868 38 H 3.789004 1.921084 4.050875 9.739669 1.932029 39 H 5.268676 3.537898 4.939549 11.520565 2.709161 40 H 7.581051 6.051625 5.758119 15.063376 4.726864 41 H 7.571777 5.289399 5.822698 13.982360 4.712032 42 H 6.410650 3.226026 2.152659 12.919643 4.004136 43 H 3.358020 7.318676 8.674545 7.741225 5.824117 44 H 7.106067 2.102384 2.149528 11.945268 4.950611 45 H 4.108467 8.207075 9.827629 5.631446 7.095057 46 H 2.446468 5.911023 8.072820 5.650422 4.878973 47 H 5.844313 9.637594 11.410537 3.492106 8.893779 48 H 4.842074 7.792446 9.957096 3.492742 7.270030 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813328 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450087 5.905616 4.275577 2.218706 19 C 4.435432 4.400205 2.450312 4.832638 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571909 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174546 6.526060 24 C 4.938479 5.579421 7.045115 5.325967 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680367 8.326401 6.619376 4.728362 27 C 5.218734 5.879433 7.078529 5.346608 4.120672 28 C 7.360457 7.819900 9.434204 7.689467 5.975600 29 C 6.581109 7.145178 8.348396 6.620397 5.505804 30 C 7.542311 8.028182 9.449018 7.694504 6.305354 31 C 8.916468 9.353576 10.749555 8.998818 7.715509 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762770 1.089946 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743844 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718729 38 H 3.220058 2.409688 2.726982 3.781576 3.745984 39 H 3.762054 3.869205 2.130365 3.645984 4.943625 40 H 5.145075 5.084907 3.426300 5.607259 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919301 6.387184 5.615921 43 H 4.944806 5.449403 7.188719 5.797077 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821685 8.582008 6.943413 4.859582 46 H 4.565265 5.319946 6.249227 4.562492 3.713309 47 H 8.300213 8.702479 10.410434 8.674011 6.872180 48 H 7.043974 7.603661 8.609313 6.935436 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286212 6.826612 4.501885 4.967780 22 C 6.654425 7.289131 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917261 7.797271 1.469653 9.267142 9.165167 25 C 4.877490 4.314637 7.252752 5.542822 5.040401 26 C 9.117265 9.143808 2.509709 10.483641 10.510455 27 C 8.134074 7.595435 2.481104 9.431170 8.962643 28 C 10.316567 10.141579 3.778455 11.674563 11.520311 29 C 9.455131 8.764245 3.760558 10.735257 10.121037 30 C 10.473498 9.976806 4.270777 11.794319 11.348971 31 C 11.820109 11.195753 5.699069 13.126226 12.557840 32 H 2.736683 3.856286 4.305575 3.967598 4.823021 33 H 4.135622 4.487363 3.629021 5.466150 5.742805 34 H 2.891524 4.123743 4.787555 4.167547 5.117435 35 H 4.547951 3.839387 4.089612 5.566167 4.988422 36 H 3.346858 3.002574 5.342230 4.128429 3.842499 37 H 4.527258 4.630623 4.294412 5.488907 5.574104 38 H 4.015299 2.893613 4.928910 5.068977 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676851 4.781626 7.099886 4.361798 5.342939 43 H 7.572992 8.328508 2.219779 8.915405 9.581951 44 H 5.763339 4.862446 7.957143 6.323674 5.493018 45 H 9.229153 9.525484 2.744169 10.600333 10.868299 46 H 7.384939 6.650381 2.668780 8.634355 8.002555 47 H 11.240531 11.164841 4.653911 12.608445 12.543368 48 H 9.804639 8.857511 4.628133 11.028448 10.178961 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829663 2.537068 9.800787 0.000000 25 C 2.089270 7.654272 5.589883 7.957354 0.000000 26 C 8.832671 3.023195 11.093403 1.402932 9.030880 27 C 8.048004 3.775624 9.772357 1.402361 7.829788 28 C 9.883728 4.406604 12.200201 2.424394 9.869763 29 C 9.186466 4.956929 11.007035 2.425275 8.778972 30 C 10.048954 5.215254 12.166256 2.801318 9.759001 31 C 11.281074 6.619915 13.437595 4.229629 10.842841 32 H 4.931903 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814155 6.125388 4.663112 3.870510 34 H 2.644231 4.596518 5.107454 6.057414 4.134354 35 H 6.395109 4.866671 5.723216 4.890111 6.515689 36 H 6.130183 5.780592 4.312058 6.390239 6.560778 37 H 6.992296 4.638649 5.929242 5.349200 7.579695 38 H 3.676264 5.656380 5.115773 5.627230 3.138912 39 H 4.673744 7.271876 3.372220 7.420031 4.258733 40 H 5.013412 8.508993 2.162167 9.982611 6.291859 41 H 5.752752 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933273 5.137666 8.217593 3.149054 43 H 7.602554 1.080620 9.816409 2.947109 8.460657 44 H 3.135041 8.473518 6.176476 8.521535 1.081467 45 H 8.943866 2.725096 11.329527 2.165031 9.367200 46 H 7.484479 4.041591 8.876828 2.146438 7.167172 47 H 10.711813 5.065639 13.185144 3.407463 10.755991 48 H 9.547012 5.899341 11.167877 3.408633 8.921611 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137018 8.074143 7.515975 8.388973 33 H 5.702523 5.026061 6.817228 6.260403 7.062950 34 H 7.053636 6.556050 8.283130 7.862541 8.645922 35 H 6.244959 4.653509 7.180724 5.842694 7.012842 36 H 7.699543 6.337428 8.754575 7.578583 8.706208 37 H 6.537524 5.502341 7.626155 6.755787 7.725552 38 H 6.922920 5.327653 7.787143 6.403583 7.564810 39 H 8.795930 7.039961 9.685877 8.116401 9.387827 40 H 11.140771 10.254031 12.380403 11.585562 12.589360 41 H 11.208730 9.502863 12.145384 10.583467 11.865329 42 H 9.153959 8.592613 10.284739 9.786809 10.578091 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592718 8.247112 10.320216 9.076910 10.086929 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383299 3.255798 0.000000 34 H 10.010170 2.600611 1.779354 0.000000 35 H 8.253069 3.058782 4.262411 4.742005 0.000000 36 H 9.983785 2.497200 4.715113 4.522252 1.776199 37 H 9.031789 2.474098 4.856210 4.871228 1.774236 38 H 8.735677 4.031688 2.595636 3.460936 3.485600 39 H 10.538133 4.316435 4.524814 4.583168 3.536986 40 H 13.947933 4.492468 6.144169 4.647935 6.436404 41 H 13.011157 5.802992 6.595908 6.117646 5.550404 42 H 11.856063 4.892684 3.584184 2.543371 6.828180 43 H 6.630470 5.142545 4.653830 5.377281 5.923116 44 H 11.074994 6.955244 4.764893 5.186570 7.110788 45 H 4.579412 6.841221 5.856284 7.034254 6.728341 46 H 4.595253 5.568599 4.593288 6.087330 3.763446 47 H 2.674679 8.952489 7.678749 9.101127 8.210798 48 H 2.674657 8.044197 6.785302 8.413027 6.041922 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162437 4.703821 2.407403 0.000000 40 H 4.931196 6.133244 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762327 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344410 4.653163 43 H 6.815877 5.598962 6.650969 8.332525 9.348862 44 H 7.244246 8.325867 3.662454 4.640433 7.107589 45 H 8.027118 6.782327 7.417432 9.289697 11.168848 46 H 5.484294 4.851014 4.469587 6.040020 9.508680 47 H 9.750150 8.557808 8.798264 10.735751 13.276487 48 H 7.809718 7.143697 6.524907 8.104725 11.935986 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473568 7.597253 0.000000 44 H 5.767288 4.166342 9.282199 0.000000 45 H 11.639319 9.143369 2.246277 10.010431 0.000000 46 H 8.494861 8.088744 4.796007 7.561294 4.296996 47 H 13.190804 11.066201 4.697557 11.211931 2.451821 48 H 10.536358 10.233395 6.345079 9.105707 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865941050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2458 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2489 985. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002926 -0.000001931 2 9 0.000000262 -0.000002208 -0.000000790 3 9 -0.000000280 0.000001149 -0.000000228 4 8 -0.000000211 0.000001399 0.000000567 5 7 -0.000000105 -0.000000939 0.000002732 6 7 0.000000058 -0.000000151 -0.000001232 7 7 -0.000000264 0.000000022 0.000003681 8 7 -0.000000169 -0.000001042 0.000004834 9 7 -0.000000221 0.000002508 -0.000000044 10 6 -0.000000184 -0.000000003 0.000000129 11 6 0.000000098 -0.000000336 -0.000001538 12 6 0.000000036 -0.000001189 0.000001223 13 6 -0.000000219 0.000000264 -0.000000065 14 6 0.000000023 0.000001014 -0.000002641 15 6 0.000000219 -0.000000989 -0.000001580 16 6 0.000000380 -0.000000718 -0.000000518 17 6 -0.000000012 0.000001728 0.000000616 18 6 0.000000218 -0.000001045 -0.000001377 19 6 0.000000143 -0.000000577 -0.000000315 20 6 -0.000000171 0.000002118 0.000000126 21 6 0.000000278 -0.000002021 0.000003452 22 6 0.000000416 -0.000002562 -0.000001706 23 6 -0.000000112 0.000000882 -0.000000081 24 6 0.000000126 -0.000000330 -0.000001016 25 6 -0.000000386 0.000000318 0.000004693 26 6 0.000000263 -0.000001115 -0.000001213 27 6 -0.000000126 0.000001222 -0.000000701 28 6 0.000000085 -0.000000385 -0.000001036 29 6 -0.000000063 0.000001982 -0.000000393 30 6 0.000000032 0.000001164 -0.000000500 31 6 -0.000000509 0.000001764 -0.000000140 32 1 0.000000300 -0.000001284 -0.000001998 33 1 0.000000071 -0.000001413 0.000001335 34 1 0.000000278 -0.000002346 0.000000759 35 1 -0.000000100 0.000001910 -0.000002250 36 1 0.000000009 0.000001430 -0.000002687 37 1 0.000000148 0.000000662 -0.000003803 38 1 -0.000000231 0.000001358 0.000001646 39 1 -0.000000403 0.000002651 0.000000585 40 1 0.000000184 -0.000001476 -0.000000759 41 1 -0.000000443 0.000003194 0.000000474 42 1 0.000000158 -0.000002875 0.000003148 43 1 0.000000522 -0.000003471 -0.000001836 44 1 -0.000000450 0.000001041 0.000005599 45 1 0.000000348 -0.000002335 -0.000001465 46 1 -0.000000202 0.000001860 -0.000000631 47 1 0.000000143 -0.000001061 -0.000000997 48 1 -0.000000387 0.000003156 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 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 0.000000257 RMS 0.000000052 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 74 125 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 1 Eigenvalues --- 0.00049 0.00195 0.00270 0.00339 0.00460 Eigenvalues --- 0.00576 0.00994 0.01235 0.01480 0.01528 Eigenvalues --- 0.01649 0.01794 0.01917 0.01957 0.02072 Eigenvalues --- 0.02105 0.02134 0.02156 0.02172 0.02196 Eigenvalues --- 0.02201 0.02208 0.02226 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02350 0.02481 Eigenvalues --- 0.02520 0.02934 0.03193 0.03830 0.04822 Eigenvalues --- 0.04922 0.05003 0.05454 0.05577 0.05635 Eigenvalues --- 0.05720 0.05916 0.06435 0.06742 0.07274 Eigenvalues --- 0.07441 0.08196 0.09171 0.09288 0.12281 Eigenvalues --- 0.12748 0.14613 0.14896 0.15467 0.15981 Eigenvalues --- 0.15993 0.16003 0.16008 0.16011 0.16030 Eigenvalues --- 0.16075 0.16136 0.16270 0.16737 0.17044 Eigenvalues --- 0.17836 0.18377 0.20409 0.21503 0.22036 Eigenvalues --- 0.22494 0.22806 0.23332 0.23852 0.24056 Eigenvalues --- 0.24214 0.24450 0.24699 0.25003 0.25009 Eigenvalues --- 0.25070 0.25937 0.26537 0.26815 0.27196 Eigenvalues --- 0.28225 0.28755 0.29462 0.30948 0.31450 Eigenvalues --- 0.32496 0.33346 0.33868 0.34403 0.34496 Eigenvalues --- 0.34536 0.34555 0.34825 0.35369 0.35407 Eigenvalues --- 0.35413 0.35466 0.35494 0.35550 0.35585 Eigenvalues --- 0.35685 0.35963 0.35991 0.36204 0.36586 Eigenvalues --- 0.36965 0.41048 0.42145 0.42580 0.42657 Eigenvalues --- 0.43149 0.43913 0.45086 0.45743 0.46350 Eigenvalues --- 0.46717 0.47084 0.47660 0.47699 0.47877 Eigenvalues --- 0.48536 0.49121 0.50193 0.50861 0.52748 Eigenvalues --- 0.53226 0.54696 0.56312 0.57697 0.61632 Eigenvalues --- 0.63732 0.65915 1.26995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.31548014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.91481464D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87276 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 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0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.415213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750653 -1.701292 2.561121 2 9 0 -3.564266 -1.136539 1.728040 3 9 0 -6.998715 -1.092944 -1.444045 4 8 0 -0.864841 0.296921 -1.249668 5 7 0 -2.136008 2.031912 0.742837 6 7 0 1.551053 -1.019865 0.226875 7 7 0 -1.834001 2.740190 -0.365512 8 7 0 -3.515804 3.729774 0.760032 9 7 0 8.659845 0.910602 -1.678119 10 6 0 -1.554993 -0.206821 -0.135066 11 6 0 -0.884046 -1.560014 0.254985 12 6 0 -1.434349 0.798739 1.032749 13 6 0 -3.029971 -0.450543 -0.476198 14 6 0 -0.801528 -2.504281 -0.945478 15 6 0 0.479768 -1.381639 0.865105 16 6 0 -3.962328 -0.899185 0.459723 17 6 0 -3.507849 -0.231899 -1.769785 18 6 0 2.651009 -0.965493 1.052707 19 6 0 -5.296972 -1.122605 0.166507 20 6 0 -4.838932 -0.442214 -2.115250 21 6 0 -3.140238 2.632373 1.397645 22 6 0 2.402188 -1.304202 2.359754 23 6 0 -5.712407 -0.884558 -1.134722 24 6 0 3.947885 -0.566659 0.487973 25 6 0 -2.691319 3.746103 -0.312070 26 6 0 5.110686 -0.517362 1.271351 27 6 0 4.034025 -0.224386 -0.869247 28 6 0 6.322833 -0.138490 0.720301 29 6 0 5.241312 0.156001 -1.432123 30 6 0 6.395146 0.201145 -0.638426 31 6 0 7.643574 0.592263 -1.211598 32 1 0 -1.525272 -2.012127 1.017872 33 1 0 -0.377215 1.029842 1.187168 34 1 0 -1.850576 0.392110 1.954372 35 1 0 -0.146637 -2.086577 -1.711591 36 1 0 -1.792525 -2.664865 -1.377649 37 1 0 -0.401251 -3.472228 -0.633140 38 1 0 -1.066729 1.250764 -1.305442 39 1 0 -2.801737 0.106004 -2.519877 40 1 0 -5.983993 -1.469788 0.928943 41 1 0 -5.197469 -0.269360 -3.123661 42 1 0 -3.552889 2.246195 2.319377 43 1 0 3.084804 -1.344004 3.196529 44 1 0 -2.712741 4.514233 -1.073049 45 1 0 5.075749 -0.777971 2.323900 46 1 0 3.135975 -0.261159 -1.475358 47 1 0 7.215803 -0.104231 1.335128 48 1 0 5.296892 0.418944 -2.483146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430744 0.000000 3 F 8.744378 4.675411 0.000000 4 O 4.596171 4.267135 6.292370 0.000000 5 N 5.057250 3.612426 6.180057 2.931917 0.000000 6 N 2.560017 5.332316 8.711823 3.122603 4.813936 7 N 5.913744 4.733476 6.521535 2.773187 1.349557 8 N 7.137440 4.961893 6.344071 4.780270 2.187891 9 N 9.346040 12.853855 15.787954 9.554047 11.120648 10 C 3.849528 2.893564 5.668576 1.404423 2.473908 11 C 2.830276 3.087524 6.363493 2.390095 3.835016 12 C 3.655175 2.960621 6.377708 2.405325 1.448133 13 C 5.008273 2.369541 4.135255 2.417591 2.906510 14 C 3.917945 4.080580 6.375387 2.818381 5.020786 15 C 1.747005 4.142335 7.832192 3.016256 4.302275 16 C 5.222206 1.350339 3.589084 3.734584 3.465102 17 C 6.249056 3.613355 3.610215 2.745117 3.649665 18 C 2.535363 6.254196 9.968309 4.388145 5.656500 19 C 6.530147 2.332563 2.343222 4.864606 4.502757 20 C 7.395754 4.108252 2.353430 4.133878 4.647123 21 C 5.939138 3.807053 6.069682 4.200005 1.340823 22 C 1.710497 6.002146 10.143496 5.124939 5.859975 23 C 7.489824 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635112 11.128240 5.189171 6.620520 25 C 7.055246 5.363233 6.576580 4.013971 2.087977 26 C 4.698413 8.709003 12.423457 6.536476 7.700176 27 C 4.972847 8.081580 11.081793 4.941191 6.764540 28 C 6.072904 9.988311 13.529931 7.465455 8.732878 29 C 6.289797 9.444336 12.303588 6.110503 7.916713 30 C 6.761410 10.323732 13.480326 7.286302 8.834035 31 C 8.185729 11.715199 14.740779 8.513624 10.076340 32 H 2.767322 2.329912 6.071616 3.302970 4.099134 33 H 3.258669 3.891406 7.434633 2.590969 2.072421 34 H 3.393651 2.307536 6.344916 3.353597 2.058699 35 H 4.382880 4.941034 6.928915 2.531848 5.190739 36 H 4.786454 3.888464 5.438728 3.106308 5.164703 37 H 3.829673 4.586423 7.060106 3.847272 5.932811 38 H 5.193055 4.597708 6.379706 0.976569 2.439056 39 H 6.457734 4.491120 4.495499 2.324101 3.846767 40 H 6.933474 2.569959 2.608208 5.837237 5.206105 41 H 8.351486 5.192143 2.596899 4.754387 5.442261 42 H 5.844789 3.434049 6.098107 4.874767 2.130481 43 H 2.445334 6.812461 11.102941 6.169359 6.683883 44 H 7.989683 6.364150 7.067365 4.607781 3.129214 45 H 4.428911 8.667957 12.652640 7.015439 7.899661 46 H 4.904784 7.478053 10.168815 4.045852 6.162173 47 H 6.771398 10.836509 14.517365 8.493462 9.610946 48 H 7.113952 9.933465 12.431713 6.285165 8.261757 6 7 8 9 10 6 N 0.000000 7 N 5.093871 0.000000 8 N 6.965369 2.252685 0.000000 9 N 7.608589 10.732713 12.733371 0.000000 10 C 3.231031 2.969145 4.488069 10.390984 0.000000 11 C 2.494445 4.447379 5.929846 10.046227 1.559949 12 C 3.587392 2.425713 3.605245 10.452466 1.545800 13 C 4.669499 3.409307 4.386268 11.830009 1.533405 14 C 3.018698 5.376507 7.009956 10.085423 2.550058 15 C 1.298410 4.884406 6.488619 8.867694 2.553584 16 C 5.519616 4.296026 4.660132 12.929229 2.574569 17 C 5.495456 3.688775 4.700519 12.221558 2.546877 18 C 1.376538 5.988217 7.756338 6.861724 4.435858 19 C 6.849062 5.215016 5.202923 14.224250 3.864196 20 C 6.830164 4.713691 5.236734 13.573436 3.841977 21 C 6.059518 2.196953 1.323589 12.315307 3.594890 22 C 2.313969 6.459836 7.932381 7.769687 4.804962 23 C 7.391219 5.364002 5.450432 14.494120 4.329288 24 C 2.453237 6.715199 8.616264 5.392293 5.549714 25 C 6.403330 1.322766 1.352570 11.779434 4.116816 26 C 3.743585 7.843446 9.628913 4.830629 6.819511 27 C 2.828324 6.593647 8.676972 4.831219 5.637060 28 C 4.877518 8.717783 10.571842 3.509221 7.924422 29 C 4.213424 7.607611 9.708989 3.509459 6.928474 30 C 5.069994 8.616269 10.612909 2.590975 7.976498 31 C 6.464284 9.754685 11.758529 1.162664 9.295756 32 H 3.327768 4.959192 6.082609 10.933769 2.142261 33 H 2.973496 2.730994 4.162069 9.481167 2.159815 34 H 4.068047 3.300851 3.916559 11.132510 2.193591 35 H 2.788848 5.287420 7.161714 9.302597 2.828848 36 H 4.057097 5.499160 6.959222 11.051076 2.764491 37 H 3.250415 6.381107 7.969328 10.119517 3.498868 38 H 3.789002 1.921083 4.050881 9.739653 1.932029 39 H 5.268682 3.537900 4.939574 11.520581 2.709161 40 H 7.581046 6.051608 5.758118 15.063367 4.726864 41 H 7.571783 5.289394 5.822725 13.982384 4.712031 42 H 6.410612 3.226025 2.152659 12.919546 4.004144 43 H 3.358020 7.318703 8.674547 7.741222 5.824124 44 H 7.106052 2.102384 2.149529 11.945207 4.950610 45 H 4.108468 8.207012 9.827525 5.631445 7.095031 46 H 2.446469 5.911050 8.072836 5.650422 4.878987 47 H 5.844313 9.637523 11.410422 3.492105 8.893754 48 H 4.842075 7.792444 9.957078 3.492742 7.270033 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526587 0.000000 14 C 1.529562 3.901767 3.066597 0.000000 15 C 1.504677 2.906200 3.870957 2.486012 0.000000 16 C 3.155065 3.098707 1.395177 3.813342 4.486571 17 C 3.570424 3.635356 1.396259 3.628688 4.915856 18 C 3.672387 4.450063 5.905612 4.275584 2.218706 19 C 4.435434 4.400204 2.450312 4.832655 5.824591 20 C 4.744324 4.800109 2.441085 4.681999 6.168760 21 C 4.896140 2.530894 3.609407 6.111056 5.431422 22 C 3.910860 4.571906 6.187061 4.756948 2.436324 23 C 5.069576 5.082638 2.795977 5.174558 6.526058 24 C 4.938480 5.579384 7.045111 5.325982 3.582492 25 C 5.634063 3.474977 4.213485 6.560473 6.142904 26 C 6.169030 6.680310 8.326386 6.619400 4.728362 27 C 5.218737 5.879412 7.078536 5.346616 4.120673 28 C 7.360459 7.819840 9.434190 7.689494 5.975600 29 C 6.581113 7.145148 8.348402 6.620411 5.505805 30 C 7.542313 8.028133 9.449013 7.694526 6.305355 31 C 8.916471 9.353523 10.749550 8.998842 7.715510 32 H 1.094338 2.812376 2.633422 2.149596 2.107377 33 H 2.798785 1.093063 3.463444 4.149487 2.579416 34 H 2.762768 1.089946 2.829966 4.230687 3.124611 35 H 2.165285 4.185051 3.537855 1.091004 2.743844 36 H 2.170605 4.234957 2.692045 1.092993 3.440920 37 H 2.162965 4.699323 4.008164 1.093023 2.718730 38 H 3.220059 2.409690 2.726978 3.781570 3.745994 39 H 3.762049 3.869210 2.130365 3.645978 4.943628 40 H 5.145078 5.084905 3.426300 5.607279 6.464678 41 H 5.629090 5.707684 3.426358 5.391071 7.026980 42 H 5.086420 2.870323 3.919321 6.387197 5.615907 43 H 4.944806 5.449406 7.188718 5.797071 3.496164 44 H 6.481070 4.457977 5.010575 7.275200 6.979245 45 H 6.356977 6.821617 8.581985 6.943440 4.859582 46 H 4.565268 5.319948 6.249246 4.562488 3.713311 47 H 8.300214 8.702408 10.410414 8.674042 6.872180 48 H 7.043978 7.603641 8.609326 6.935445 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371187 0.000000 18 C 6.640200 6.814408 0.000000 19 C 1.384617 2.782722 7.998777 0.000000 20 C 2.758213 1.391172 8.149170 2.424695 0.000000 21 C 3.745322 4.286234 6.826578 4.501895 4.967803 22 C 6.654414 7.289134 1.372956 8.007520 8.555846 23 C 2.367540 2.385235 8.645122 1.386525 1.385663 24 C 7.917250 7.797276 1.469653 9.267135 9.165173 25 C 4.877482 4.314643 7.252739 5.542813 5.040406 26 C 9.117243 9.143804 2.509709 10.483623 10.510452 27 C 8.134075 7.595452 2.481104 9.431176 8.962663 28 C 10.316545 10.141577 3.778455 11.674547 11.520312 29 C 9.455131 8.764263 3.760558 10.735263 10.121059 30 C 10.473487 9.976814 4.270777 11.794314 11.348983 31 C 11.820097 11.195760 5.699069 13.126220 12.557853 32 H 2.736680 3.856275 4.305575 3.967593 4.823010 33 H 4.135621 4.487364 3.628992 5.466149 5.742807 34 H 2.891525 4.123747 4.787521 4.167549 5.117439 35 H 4.547968 3.839397 4.089620 5.566188 4.988437 36 H 3.346881 3.002571 5.342237 4.128454 3.842502 37 H 4.527270 4.630621 4.294425 5.488921 5.574105 38 H 4.015294 2.893609 4.928918 5.068971 4.213250 39 H 3.351924 1.084164 6.606353 3.866825 2.148122 40 H 2.152413 3.866108 8.650601 1.083441 3.410892 41 H 3.842251 2.165456 8.917693 3.400460 1.084122 42 H 3.676869 4.781655 7.099841 4.361821 5.342973 43 H 7.572981 8.328513 2.219779 8.915392 9.581952 44 H 5.763328 4.862448 7.957138 6.323661 5.493016 45 H 9.229122 9.525472 2.744168 10.600305 10.868288 46 H 7.384953 6.650410 2.668781 8.634373 8.002586 47 H 11.240503 11.164833 4.653910 12.608421 12.543363 48 H 9.804647 8.857536 4.628133 11.028462 10.178991 21 22 23 24 25 21 C 0.000000 22 C 6.865914 0.000000 23 C 5.039617 8.845006 0.000000 24 C 7.829611 2.537068 9.800788 0.000000 25 C 2.089270 7.654283 5.589879 7.957324 0.000000 26 C 8.832584 3.023194 11.093393 1.402932 9.030816 27 C 8.047976 3.775625 9.772372 1.402361 7.829781 28 C 9.883633 4.406603 12.200195 2.424394 9.869691 29 C 9.186424 4.956929 11.007051 2.425275 8.778951 30 C 10.048881 5.215253 12.166261 2.801318 9.758948 31 C 11.280993 6.619914 13.437602 4.229628 10.842779 32 H 4.931909 4.210315 4.841196 5.685562 6.023755 33 H 3.201048 3.814158 6.125388 4.663065 3.870512 34 H 2.644230 4.596501 5.107458 6.057369 4.134353 35 H 6.395115 4.866670 5.723236 4.890126 6.515690 36 H 6.130197 5.780589 4.312074 6.390252 6.560777 37 H 6.992302 4.638644 5.929250 5.349224 7.579696 38 H 3.676270 5.656404 5.115767 5.627230 3.138916 39 H 4.673767 7.271886 3.372220 7.420043 4.258746 40 H 5.013417 8.508977 2.162168 9.982600 6.291846 41 H 5.752778 9.428337 2.144646 9.837163 5.505431 42 H 1.081205 6.933246 5.137697 8.217530 3.149054 43 H 7.602546 1.080620 9.816402 2.947109 8.460677 44 H 3.135041 8.473537 6.176467 8.521513 1.081467 45 H 8.943760 2.725093 11.329508 2.165031 9.367120 46 H 7.484486 4.041592 8.876854 2.146438 7.167199 47 H 10.711699 5.065637 13.185131 3.407462 10.755900 48 H 9.546988 5.899341 11.167902 3.408633 8.921607 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787953 0.000000 29 C 2.789131 1.385304 2.426796 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716579 2.451650 2.451493 1.428311 32 H 6.806946 6.137020 8.074145 7.515977 8.388976 33 H 5.702455 5.026029 6.817156 6.260361 7.062889 34 H 7.053569 6.556022 8.283061 7.862504 8.645866 35 H 6.244984 4.653518 7.180751 5.842709 7.012865 36 H 7.699565 6.337436 8.754599 7.578596 8.706229 37 H 6.537565 5.502353 7.626199 6.755807 7.725587 38 H 6.922904 5.327666 7.787124 6.403588 7.564799 39 H 8.795933 7.039984 9.685882 8.116425 9.387841 40 H 11.140748 10.254033 12.380382 11.585564 12.589350 41 H 11.208733 9.502888 12.145392 10.583496 11.865348 42 H 9.153860 8.592576 10.284633 9.786758 10.578007 43 H 2.914421 4.322626 4.250859 5.322120 5.296483 44 H 9.592662 8.247114 10.320152 9.076897 10.086883 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409400 2.159084 48 H 3.873963 2.147877 3.409598 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788826 0.000000 33 H 8.383233 3.255807 0.000000 34 H 10.010110 2.600618 1.779354 0.000000 35 H 8.253093 3.058782 4.262398 4.742002 0.000000 36 H 9.983808 2.497201 4.715109 4.522260 1.776199 37 H 9.031827 2.474097 4.856205 4.871229 1.774236 38 H 8.735663 4.031688 2.595638 3.460938 3.485596 39 H 10.538148 4.316424 4.524817 4.583172 3.536990 40 H 13.947923 4.492465 6.144168 4.647935 6.436426 41 H 13.011178 5.802979 6.595910 6.117651 5.550417 42 H 11.855971 4.892694 3.584176 2.543370 6.828190 43 H 6.630467 5.142541 4.653843 5.377269 5.923112 44 H 11.074940 6.955243 4.764896 5.186570 7.110789 45 H 4.579411 6.841223 5.856207 7.034176 6.728369 46 H 4.595252 5.568600 4.593281 6.087323 3.763442 47 H 2.674678 8.952492 7.678667 9.101047 8.210828 48 H 2.674657 8.044200 6.785270 8.413001 6.041931 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982982 4.816794 0.000000 39 H 3.162421 4.703813 2.407402 0.000000 40 H 4.931226 6.133261 6.047592 4.950175 0.000000 41 H 4.514493 6.282099 4.762322 2.498997 4.299215 42 H 6.394169 7.165929 4.506793 5.344439 4.653181 43 H 6.815872 5.598952 6.650999 8.332537 9.348842 44 H 7.244240 8.325867 3.662456 4.640443 7.107571 45 H 8.027143 6.782376 7.417407 9.289692 11.168814 46 H 5.484292 4.851006 4.469620 6.040054 9.508695 47 H 9.750178 8.557861 8.798236 10.735752 13.276458 48 H 7.809727 7.143708 6.524920 8.104756 11.935997 41 42 43 44 45 41 H 0.000000 42 H 6.217662 0.000000 43 H 10.473571 7.597229 0.000000 44 H 5.767291 4.166342 9.282228 0.000000 45 H 11.639313 9.143249 2.246272 10.010357 0.000000 46 H 8.494896 8.088742 4.796009 7.561329 4.296996 47 H 13.190807 11.066073 4.697553 11.211846 2.451821 48 H 10.536396 10.233362 6.345079 9.105711 4.958749 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760336 0.0623244 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871429260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000002861 -0.000001922 2 9 0.000000422 -0.000002283 -0.000000472 3 9 0.000000242 0.000001202 -0.000000098 4 8 -0.000000079 0.000001211 0.000000477 5 7 -0.000000031 -0.000000986 0.000002574 6 7 0.000000138 -0.000000273 -0.000001351 7 7 -0.000000043 0.000000689 0.000003032 8 7 -0.000000141 -0.000001276 0.000004893 9 7 -0.000000407 0.000002407 -0.000000006 10 6 0.000000335 0.000000137 0.000000087 11 6 0.000000241 -0.000000494 -0.000001545 12 6 0.000000137 -0.000001463 0.000001180 13 6 0.000000355 0.000000457 0.000000054 14 6 0.000000063 0.000000989 -0.000002669 15 6 0.000000204 -0.000000891 -0.000001458 16 6 -0.000000485 -0.000001000 -0.000000080 17 6 -0.000000709 0.000001838 -0.000000341 18 6 0.000000095 -0.000001025 -0.000001302 19 6 -0.000000048 -0.000000536 -0.000000745 20 6 -0.000000440 0.000001972 0.000000543 21 6 -0.000000482 -0.000001562 0.000003847 22 6 0.000000397 -0.000002550 -0.000001664 23 6 -0.000000052 0.000000938 -0.000000240 24 6 0.000000044 -0.000000272 -0.000001213 25 6 -0.000000117 -0.000000186 0.000004861 26 6 0.000000160 -0.000001171 -0.000001043 27 6 -0.000000052 0.000001301 -0.000000803 28 6 0.000000147 -0.000000499 -0.000000663 29 6 -0.000000497 0.000001919 -0.000000426 30 6 -0.000000277 0.000001107 -0.000000658 31 6 0.000000252 0.000002024 -0.000000400 32 1 0.000000206 -0.000001284 -0.000001949 33 1 0.000000112 -0.000001400 0.000001310 34 1 0.000000167 -0.000002428 0.000000892 35 1 -0.000000092 0.000001943 -0.000002249 36 1 -0.000000063 0.000001441 -0.000002694 37 1 0.000000112 0.000000709 -0.000003783 38 1 -0.000000346 0.000001507 0.000001775 39 1 -0.000000257 0.000002693 0.000000645 40 1 0.000000290 -0.000001469 -0.000000778 41 1 -0.000000350 0.000003193 0.000000575 42 1 0.000000159 -0.000002901 0.000003128 43 1 0.000000505 -0.000003468 -0.000001862 44 1 -0.000000433 0.000000981 0.000005662 45 1 0.000000394 -0.000002352 -0.000001461 46 1 -0.000000139 0.000001881 -0.000000564 47 1 0.000000259 -0.000001084 -0.000000960 48 1 -0.000000348 0.000003173 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005662 RMS 0.000001533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000106 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 74 126 DE= -5.46D-12 DEPred=-1.42D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00064 0.00200 0.00300 0.00337 0.00464 Eigenvalues --- 0.00582 0.00993 0.01233 0.01479 0.01532 Eigenvalues --- 0.01655 0.01798 0.01924 0.01973 0.02072 Eigenvalues --- 0.02106 0.02134 0.02156 0.02172 0.02197 Eigenvalues --- 0.02203 0.02209 0.02226 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02352 0.02481 Eigenvalues --- 0.02520 0.02936 0.03169 0.03830 0.04828 Eigenvalues --- 0.04933 0.05010 0.05456 0.05566 0.05633 Eigenvalues --- 0.05714 0.05921 0.06469 0.06745 0.07288 Eigenvalues --- 0.07435 0.08199 0.09171 0.09285 0.12283 Eigenvalues --- 0.12768 0.14598 0.14811 0.15481 0.15981 Eigenvalues --- 0.15996 0.16003 0.16008 0.16011 0.16028 Eigenvalues --- 0.16075 0.16140 0.16268 0.16750 0.17060 Eigenvalues --- 0.17852 0.18371 0.20350 0.21523 0.22020 Eigenvalues --- 0.22491 0.22805 0.23334 0.23848 0.24074 Eigenvalues --- 0.24210 0.24439 0.24699 0.25000 0.25006 Eigenvalues --- 0.25080 0.25940 0.26556 0.26808 0.27202 Eigenvalues --- 0.28182 0.28749 0.29460 0.30871 0.31418 Eigenvalues --- 0.32489 0.33330 0.33876 0.34410 0.34497 Eigenvalues --- 0.34536 0.34560 0.34825 0.35379 0.35408 Eigenvalues --- 0.35416 0.35481 0.35495 0.35547 0.35584 Eigenvalues --- 0.35682 0.35963 0.35991 0.36201 0.36581 Eigenvalues --- 0.36947 0.41064 0.42184 0.42588 0.42655 Eigenvalues --- 0.43144 0.43878 0.45157 0.45814 0.46333 Eigenvalues --- 0.46728 0.47102 0.47664 0.47698 0.47903 Eigenvalues --- 0.48496 0.49072 0.50127 0.50888 0.52768 Eigenvalues --- 0.53261 0.54799 0.56331 0.57695 0.61619 Eigenvalues --- 0.63743 0.65918 1.27001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.01498702D-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= 6.39589921D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 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1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96969 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87276 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 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2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14115 D102 0.00193 -0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D112 -0.00103 -0.00000 0.00000 -0.00001 -0.00001 -0.00104 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.039255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701242 2.561151 2 9 0 -3.564276 -1.136541 1.728038 3 9 0 -6.998698 -1.092972 -1.444076 4 8 0 -0.864831 0.296924 -1.249651 5 7 0 -2.136026 2.031919 0.742832 6 7 0 1.551057 -1.019860 0.226892 7 7 0 -1.833999 2.740198 -0.365511 8 7 0 -3.515839 3.729767 0.759992 9 7 0 8.659841 0.910573 -1.678157 10 6 0 -1.554992 -0.206816 -0.135053 11 6 0 -0.884042 -1.560004 0.255011 12 6 0 -1.434364 0.798751 1.032759 13 6 0 -3.029966 -0.450546 -0.476197 14 6 0 -0.801521 -2.504280 -0.945444 15 6 0 0.479772 -1.381619 0.865129 16 6 0 -3.962329 -0.899192 0.459718 17 6 0 -3.507836 -0.231905 -1.769788 18 6 0 2.651014 -0.965478 1.052721 19 6 0 -5.296969 -1.122620 0.166491 20 6 0 -4.838914 -0.442228 -2.115263 21 6 0 -3.140277 2.632372 1.397616 22 6 0 2.402194 -1.304162 2.359775 23 6 0 -5.712394 -0.884577 -1.134742 24 6 0 3.947889 -0.566657 0.487977 25 6 0 -2.691328 3.746102 -0.312090 26 6 0 5.110717 -0.517462 1.271323 27 6 0 4.034002 -0.224294 -0.869222 28 6 0 6.322862 -0.138597 0.720263 29 6 0 5.241286 0.156087 -1.432108 30 6 0 6.395146 0.201132 -0.638442 31 6 0 7.643572 0.592242 -1.211625 32 1 0 -1.525267 -2.012112 1.017902 33 1 0 -0.377233 1.029860 1.187189 34 1 0 -1.850601 0.392124 1.954380 35 1 0 -0.146630 -2.086581 -1.711560 36 1 0 -1.792517 -2.664871 -1.377614 37 1 0 -0.401241 -3.472223 -0.633097 38 1 0 -1.066719 1.250768 -1.305427 39 1 0 -2.801719 0.106001 -2.519874 40 1 0 -5.983994 -1.469807 0.928921 41 1 0 -5.197444 -0.269377 -3.123677 42 1 0 -3.552946 2.246191 2.319339 43 1 0 3.084809 -1.343943 3.196551 44 1 0 -2.712739 4.514231 -1.073071 45 1 0 5.075804 -0.778152 2.323852 46 1 0 3.135932 -0.260992 -1.475309 47 1 0 7.215852 -0.104418 1.335064 48 1 0 5.296845 0.419101 -2.483115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596159 4.267137 6.292371 0.000000 5 N 5.057243 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332324 8.711819 3.122597 4.813952 7 N 5.913728 4.733488 6.521549 2.773189 1.349557 8 N 7.137437 4.961897 6.344056 4.780263 2.187891 9 N 9.346041 12.853865 15.787933 9.554034 11.120672 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655169 2.960624 6.377706 2.405325 1.448133 13 C 5.008276 2.369542 4.135255 2.417592 2.906509 14 C 3.917950 4.080567 6.375377 2.818385 5.020785 15 C 1.747005 4.142342 7.832193 3.016249 4.302278 16 C 5.222216 1.350340 3.589083 3.734585 3.465105 17 C 6.249059 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254210 9.968309 4.388137 5.656516 19 C 6.530159 2.332563 2.343221 4.864607 4.502760 20 C 7.395759 4.108252 2.353429 4.133880 4.647119 21 C 5.939140 3.807054 6.069663 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124928 5.859981 23 C 7.489833 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128235 5.189162 6.620542 25 C 7.055234 5.363243 6.576585 4.013968 2.087977 26 C 4.698416 8.709038 12.423467 6.536490 7.700255 27 C 4.972845 8.081570 11.081765 4.941150 6.764500 28 C 6.072907 9.988343 13.529935 7.465465 8.732951 29 C 6.289796 9.444328 12.303557 6.110466 7.916681 30 C 6.761411 10.323743 13.480312 7.286290 8.834058 31 C 8.185731 11.715211 14.740761 8.513612 10.076364 32 H 2.767325 2.329908 6.071622 3.302971 4.099131 33 H 3.258653 3.891407 7.434633 2.590971 2.072421 34 H 3.393654 2.307537 6.344912 3.353597 2.058699 35 H 4.382883 4.941024 6.928899 2.531851 5.190740 36 H 4.786459 3.888444 5.438713 3.106317 5.164700 37 H 3.829682 4.586410 7.060097 3.847275 5.932811 38 H 5.193037 4.597711 6.379712 0.976569 2.439053 39 H 6.457732 4.491120 4.495499 2.324102 3.846760 40 H 6.933489 2.569960 2.608207 5.837238 5.206109 41 H 8.351491 5.192143 2.596899 4.754388 5.442255 42 H 5.844801 3.434042 6.098074 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169344 6.683883 44 H 7.989667 6.364162 7.067377 4.607779 3.129213 45 H 4.428916 8.668010 12.652667 7.015472 7.899785 46 H 4.904780 7.478021 10.168771 4.045776 6.162072 47 H 6.771402 10.836552 14.517379 8.493484 9.611051 48 H 7.113950 9.933443 12.431667 6.285110 8.261687 6 7 8 9 10 6 N 0.000000 7 N 5.093877 0.000000 8 N 6.965385 2.252685 0.000000 9 N 7.608586 10.732718 12.733404 0.000000 10 C 3.231034 2.969149 4.488063 10.390983 0.000000 11 C 2.494444 4.447382 5.929843 10.046222 1.559949 12 C 3.587409 2.425713 3.605245 10.452489 1.545800 13 C 4.669500 3.409315 4.386257 11.830002 1.533406 14 C 3.018691 5.376512 7.009949 10.085408 2.550058 15 C 1.298410 4.884402 6.488622 8.867693 2.553583 16 C 5.519619 4.296039 4.660127 12.929228 2.574570 17 C 5.495452 3.688782 4.700500 12.221538 2.546878 18 C 1.376538 5.988219 7.756358 6.861724 4.435861 19 C 6.849063 5.215030 5.202915 14.224244 3.864197 20 C 6.830159 4.713701 5.236713 13.573412 3.841978 21 C 6.059539 2.196954 1.323589 12.315346 3.594884 22 C 2.313969 6.459827 7.932393 7.769690 4.804961 23 C 7.391216 5.364015 5.450417 14.494102 4.329288 24 C 2.453236 6.715204 8.616292 5.392293 5.549717 25 C 6.403337 1.322766 1.352570 11.779448 4.116815 26 C 3.743584 7.843510 9.629012 4.830630 6.819536 27 C 2.828322 6.593586 8.676925 4.831220 5.637035 28 C 4.877516 8.717841 10.571936 3.509223 7.924443 29 C 4.213422 7.607557 9.708951 3.509459 6.928452 30 C 5.069992 8.616274 10.612940 2.590976 7.976497 31 C 6.464282 9.754690 11.758562 1.162664 9.295756 32 H 3.327767 4.959193 6.082604 10.933766 2.142261 33 H 2.973520 2.730989 4.162072 9.481199 2.159816 34 H 4.068069 3.300852 3.916560 11.132542 2.193591 35 H 2.788840 5.287425 7.161707 9.302579 2.828847 36 H 4.057091 5.499167 6.959209 11.051059 2.764491 37 H 3.250405 6.381111 7.969322 10.119499 3.498868 38 H 3.788997 1.921084 4.050874 9.739641 1.932029 39 H 5.268675 3.537902 4.939552 11.520554 2.709161 40 H 7.581049 6.051624 5.758116 15.063365 4.726865 41 H 7.571777 5.289403 5.822701 13.982352 4.712032 42 H 6.410638 3.226026 2.152659 12.919598 4.004136 43 H 3.358020 7.318686 8.674555 7.741227 5.824121 44 H 7.106055 2.102384 2.149528 11.945210 4.950610 45 H 4.108468 8.207121 9.827681 5.631446 7.095075 46 H 2.446466 5.910923 8.072719 5.650423 4.878933 47 H 5.844312 9.637614 11.410560 3.492107 8.893786 48 H 4.842073 7.792347 9.956989 3.492742 7.269995 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905614 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832642 5.824595 20 C 4.744327 4.800107 2.441085 4.681995 6.168761 21 C 4.896137 2.530894 3.609394 6.111048 5.431428 22 C 3.910861 4.571913 6.187064 4.756947 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938478 5.579407 7.045111 5.325972 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680375 8.326405 6.619370 4.728363 27 C 5.218733 5.879386 7.078510 5.346628 4.120671 28 C 7.360456 7.819899 9.434205 7.689465 5.975600 29 C 6.581108 7.145131 8.348376 6.620417 5.505802 30 C 7.542309 8.028156 9.449008 7.694512 6.305353 31 C 8.916467 9.353546 10.749543 8.998827 7.715508 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089947 2.829964 4.230685 3.124622 35 H 2.165285 4.185055 3.537847 1.091004 2.743844 36 H 2.170605 4.234955 2.692038 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781574 3.745985 39 H 3.762053 3.869206 2.130365 3.645983 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086415 2.870324 3.919301 6.387185 5.615919 43 H 4.944806 5.449409 7.188721 5.797073 3.496164 44 H 6.481070 4.457976 5.010579 7.275201 6.979240 45 H 6.356977 6.821718 8.582022 6.943397 4.859584 46 H 4.565263 5.319875 6.249197 4.562525 3.713306 47 H 8.300212 8.702491 10.410440 8.674003 6.872180 48 H 7.043972 7.603596 8.609285 6.935464 6.136572 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745312 4.286214 6.826605 4.501883 4.967781 22 C 6.654425 7.289134 1.372956 8.007531 8.555848 23 C 2.367540 2.385234 8.645122 1.386525 1.385663 24 C 7.917256 7.797268 1.469653 9.267138 9.165165 25 C 4.877488 4.314639 7.252746 5.542820 5.040403 26 C 9.117268 9.143814 2.509710 10.483644 10.510460 27 C 8.134057 7.595419 2.481104 9.431156 8.962630 28 C 10.316566 10.141581 3.778456 11.674563 11.520314 29 C 9.455113 8.764228 3.760558 10.735242 10.121023 30 C 10.473488 9.976798 4.270777 11.794311 11.348965 31 C 11.820097 11.195743 5.699069 13.126216 12.557832 32 H 2.736682 3.856284 4.305576 3.967597 4.823019 33 H 4.135622 4.487363 3.629013 5.466149 5.742806 34 H 2.891523 4.123743 4.787547 4.167547 5.117435 35 H 4.547956 3.839390 4.089612 5.566173 4.988427 36 H 3.346864 3.002572 5.342231 4.128435 3.842499 37 H 4.527260 4.630622 4.294416 5.488910 5.574104 38 H 4.015299 2.893614 4.928909 5.068977 4.213256 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676849 4.781627 7.099878 4.361795 5.342940 43 H 7.572992 8.328512 2.219779 8.915404 9.581953 44 H 5.763338 4.862448 7.957138 6.323673 5.493020 45 H 9.229165 9.525499 2.744170 10.600343 10.868312 46 H 7.384913 6.650355 2.668779 8.634334 8.002534 47 H 11.240535 11.164848 4.653911 12.608449 12.543375 48 H 9.804614 8.857485 4.628133 11.028426 10.178939 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039599 8.845013 0.000000 24 C 7.829645 2.537069 9.800784 0.000000 25 C 2.089270 7.654280 5.589883 7.957337 0.000000 26 C 8.832684 3.023197 11.093406 1.402932 9.030896 27 C 8.047942 3.775624 9.772344 1.402361 7.829719 28 C 9.883728 4.406606 12.200202 2.424394 9.869765 29 C 9.186399 4.956929 11.007022 2.425275 8.778896 30 C 10.048918 5.215254 12.166249 2.801318 9.758961 31 C 11.281032 6.619916 13.437587 4.229629 10.842793 32 H 4.931903 4.210317 4.841203 5.685561 6.023754 33 H 3.201053 3.814162 6.125388 4.663094 3.870510 34 H 2.644232 4.596520 5.107454 6.057399 4.134354 35 H 6.395109 4.866667 5.723222 4.890114 6.515689 36 H 6.130183 5.780589 4.312061 6.390243 6.560776 37 H 6.992296 4.638644 5.929242 5.349211 7.579695 38 H 3.676264 5.656388 5.115773 5.627221 3.138912 39 H 4.673746 7.271880 3.372220 7.420030 4.258736 40 H 5.013409 8.508992 2.162167 9.982606 6.291857 41 H 5.752754 9.428336 2.144646 9.837151 5.505426 42 H 1.081205 6.933277 5.137665 8.217575 3.149054 43 H 7.602561 1.080620 9.816410 2.947110 8.460667 44 H 3.135041 8.473527 6.176477 8.521518 1.081467 45 H 8.943913 2.725099 11.329537 2.165031 9.367252 46 H 7.484388 4.041589 8.876808 2.146438 7.167067 47 H 10.711832 5.065641 13.185149 3.407463 10.756014 48 H 9.546919 5.899340 11.167857 3.408633 8.921501 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702533 5.026004 6.817227 6.260348 7.062920 34 H 7.053641 6.556008 8.283127 7.862498 8.645897 35 H 6.244951 4.653529 7.180719 5.842713 7.012848 36 H 7.699537 6.337444 8.754572 7.578599 8.706215 37 H 6.537515 5.502379 7.626153 6.755825 7.725570 38 H 6.922932 5.327610 7.787146 6.403538 7.564788 39 H 8.795937 7.039944 9.685880 8.116383 9.387819 40 H 11.140773 10.254017 12.380402 11.585548 12.589352 41 H 11.208735 9.502852 12.145387 10.583455 11.865324 42 H 9.153970 8.592555 10.284738 9.786747 10.578056 43 H 2.914426 4.322626 4.250865 5.322121 5.296486 44 H 9.592736 8.247041 10.320220 9.076830 10.086887 45 H 1.084895 3.404091 2.129714 3.873942 3.387455 46 H 3.392570 1.084074 3.871955 2.146704 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383265 3.255800 0.000000 34 H 10.010142 2.600612 1.779354 0.000000 35 H 8.253076 3.058782 4.262408 4.742004 0.000000 36 H 9.983792 2.497201 4.715111 4.522253 1.776199 37 H 9.031809 2.474097 4.856209 4.871228 1.774236 38 H 8.735652 4.031688 2.595635 3.460936 3.485600 39 H 10.538123 4.316432 4.524815 4.583168 3.536988 40 H 13.947923 4.492467 6.144168 4.647934 6.436410 41 H 13.011150 5.802989 6.595909 6.117647 5.550408 42 H 11.856023 4.892685 3.584185 2.543372 6.828181 43 H 6.630472 5.142544 4.653838 5.377284 5.923112 44 H 11.074944 6.955244 4.764893 5.186570 7.110788 45 H 4.579412 6.841221 5.856323 7.034283 6.728324 46 H 4.595253 5.568600 4.593204 6.087268 3.763483 47 H 2.674679 8.952489 7.678763 9.101136 8.210787 48 H 2.674657 8.044198 6.785227 8.412969 6.041950 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162432 4.703819 2.407405 0.000000 40 H 4.931203 6.133247 6.047598 4.950175 0.000000 41 H 4.514493 6.282100 4.762328 2.498998 4.299214 42 H 6.394146 7.165919 4.506787 5.344412 4.653160 43 H 6.815874 5.598957 6.650978 8.332530 9.348860 44 H 7.244243 8.325867 3.662454 4.640436 7.107587 45 H 8.027104 6.782299 7.417463 9.289713 11.168856 46 H 5.484322 4.851074 4.469514 6.039991 9.508660 47 H 9.750141 8.557796 8.798278 10.735760 13.276490 48 H 7.809742 7.143749 6.524841 8.104697 11.935966 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473571 7.597259 0.000000 44 H 5.767292 4.166342 9.282211 0.000000 45 H 11.639332 9.143413 2.246282 10.010485 0.000000 46 H 8.494843 8.088660 4.796005 7.561184 4.296996 47 H 13.190811 11.066218 4.697560 11.211956 2.451821 48 H 10.536338 10.233309 6.345079 9.105589 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760334 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3871411699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 0.000002 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000495 -0.000002923 -0.000001903 2 9 0.000000275 -0.000002218 -0.000000774 3 9 -0.000000224 0.000001157 -0.000000227 4 8 -0.000000274 0.000001445 0.000000634 5 7 0.000000017 -0.000001050 0.000002763 6 7 0.000000055 -0.000000143 -0.000001234 7 7 -0.000000357 0.000000216 0.000003555 8 7 -0.000000107 -0.000001128 0.000004844 9 7 -0.000000268 0.000002473 -0.000000013 10 6 -0.000000114 0.000000008 -0.000000012 11 6 0.000000130 -0.000000337 -0.000001594 12 6 0.000000095 -0.000001322 0.000001239 13 6 -0.000000090 0.000000279 0.000000116 14 6 0.000000020 0.000001043 -0.000002607 15 6 0.000000183 -0.000000996 -0.000001609 16 6 0.000000329 -0.000000745 -0.000000488 17 6 -0.000000120 0.000001748 0.000000452 18 6 0.000000323 -0.000001060 -0.000001347 19 6 0.000000079 -0.000000567 -0.000000443 20 6 -0.000000192 0.000002105 0.000000176 21 6 0.000000042 -0.000001779 0.000003434 22 6 0.000000379 -0.000002531 -0.000001757 23 6 -0.000000130 0.000000861 -0.000000047 24 6 0.000000107 -0.000000335 -0.000001039 25 6 -0.000000295 0.000000237 0.000004707 26 6 0.000000144 -0.000001122 -0.000001230 27 6 -0.000000116 0.000001177 -0.000000557 28 6 0.000000101 -0.000000357 -0.000001067 29 6 -0.000000056 0.000001962 -0.000000425 30 6 -0.000000115 0.000001114 -0.000000451 31 6 -0.000000307 0.000001843 -0.000000243 32 1 0.000000253 -0.000001292 -0.000001974 33 1 0.000000113 -0.000001393 0.000001340 34 1 0.000000235 -0.000002365 0.000000809 35 1 -0.000000101 0.000001916 -0.000002253 36 1 -0.000000010 0.000001421 -0.000002696 37 1 0.000000161 0.000000655 -0.000003807 38 1 -0.000000239 0.000001323 0.000001652 39 1 -0.000000371 0.000002673 0.000000591 40 1 0.000000211 -0.000001478 -0.000000749 41 1 -0.000000414 0.000003204 0.000000495 42 1 0.000000177 -0.000002937 0.000003157 43 1 0.000000539 -0.000003457 -0.000001822 44 1 -0.000000461 0.000001034 0.000005630 45 1 0.000000312 -0.000002322 -0.000001466 46 1 -0.000000215 0.000001864 -0.000000651 47 1 0.000000165 -0.000001047 -0.000000994 48 1 -0.000000364 0.000003146 -0.000000113 ------------------------------------------------------------------- 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 0.000000201 RMS 0.000000044 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 74 127 DE= 5.14D-11 DEPred=-3.04D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00279 0.00341 0.00464 Eigenvalues --- 0.00574 0.00994 0.01237 0.01481 0.01529 Eigenvalues --- 0.01650 0.01794 0.01912 0.01960 0.02072 Eigenvalues --- 0.02105 0.02134 0.02158 0.02173 0.02196 Eigenvalues --- 0.02202 0.02209 0.02228 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02350 0.02482 Eigenvalues --- 0.02520 0.02934 0.03244 0.03832 0.04822 Eigenvalues --- 0.04936 0.05025 0.05456 0.05596 0.05641 Eigenvalues --- 0.05732 0.05927 0.06468 0.06747 0.07275 Eigenvalues --- 0.07441 0.08200 0.09187 0.09295 0.12300 Eigenvalues --- 0.12779 0.14604 0.15023 0.15589 0.15987 Eigenvalues --- 0.15993 0.16003 0.16007 0.16011 0.16029 Eigenvalues --- 0.16075 0.16149 0.16272 0.16767 0.17049 Eigenvalues --- 0.17850 0.18416 0.20583 0.21515 0.22024 Eigenvalues --- 0.22493 0.22807 0.23334 0.23864 0.24074 Eigenvalues --- 0.24233 0.24451 0.24697 0.24997 0.25008 Eigenvalues --- 0.25082 0.25941 0.26556 0.26801 0.27215 Eigenvalues --- 0.28287 0.29090 0.29462 0.30980 0.31567 Eigenvalues --- 0.32512 0.33347 0.33883 0.34404 0.34498 Eigenvalues --- 0.34536 0.34562 0.34826 0.35378 0.35401 Eigenvalues --- 0.35415 0.35478 0.35495 0.35555 0.35587 Eigenvalues --- 0.35692 0.35960 0.35991 0.36151 0.36600 Eigenvalues --- 0.37031 0.41044 0.42173 0.42608 0.42682 Eigenvalues --- 0.43148 0.44077 0.45159 0.45793 0.46368 Eigenvalues --- 0.46814 0.47133 0.47667 0.47700 0.48007 Eigenvalues --- 0.48611 0.49154 0.50395 0.50944 0.52792 Eigenvalues --- 0.53353 0.54974 0.56346 0.57724 0.61623 Eigenvalues --- 0.63773 0.66009 1.26996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.92378899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47750 0.52250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 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A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19143 0.00000 0.00000 -0.00000 0.00000 2.19143 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15793 0.00000 0.00000 -0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 0.00000 0.00000 -0.00000 0.00000 2.05656 A44 2.09264 -0.00000 -0.00000 0.00000 -0.00000 2.09264 A45 2.00047 0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 -0.00000 -0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 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0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D86 3.13853 0.00000 -0.00001 -0.00000 -0.00001 3.13852 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 -0.00000 -0.00000 0.00000 -0.00000 -0.00192 D89 -3.11929 -0.00000 -0.00005 -0.00000 -0.00005 -3.11934 D90 0.02254 -0.00000 -0.00005 -0.00000 -0.00005 0.02249 D91 0.02112 -0.00000 -0.00005 -0.00000 -0.00006 0.02106 D92 -3.12023 -0.00000 -0.00005 -0.00001 -0.00006 -3.12029 D93 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 -0.00001 -0.00000 -0.00001 0.00193 D103 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D104 -3.13989 -0.00000 -0.00001 -0.00000 -0.00001 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D111 3.13977 0.00000 0.00001 0.00000 0.00001 3.13978 D112 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 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 0.000040 0.000004 NO Predicted change in Energy=-2.346091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701227 2.561145 2 9 0 -3.564276 -1.136562 1.728029 3 9 0 -6.998695 -1.092974 -1.444089 4 8 0 -0.864834 0.296943 -1.249642 5 7 0 -2.136039 2.031916 0.742853 6 7 0 1.551060 -1.019857 0.226884 7 7 0 -1.834014 2.740205 -0.365485 8 7 0 -3.515856 3.729760 0.760027 9 7 0 8.659859 0.910528 -1.678163 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559998 0.255003 12 6 0 -1.434373 0.798748 1.032770 13 6 0 -3.029967 -0.450542 -0.476199 14 6 0 -0.801516 -2.504265 -0.945460 15 6 0 0.479774 -1.381612 0.865122 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507836 -0.231889 -1.769788 18 6 0 2.651016 -0.965470 1.052715 19 6 0 -5.296967 -1.122631 0.166479 20 6 0 -4.838913 -0.442214 -2.115267 21 6 0 -3.140292 2.632360 1.397642 22 6 0 2.402194 -1.304147 2.359770 23 6 0 -5.712393 -0.884577 -1.134752 24 6 0 3.947893 -0.566655 0.487971 25 6 0 -2.691346 3.746107 -0.312055 26 6 0 5.110706 -0.517395 1.271335 27 6 0 4.034024 -0.224366 -0.869245 28 6 0 6.322854 -0.138542 0.720275 29 6 0 5.241312 0.156003 -1.432131 30 6 0 6.395157 0.201111 -0.638448 31 6 0 7.643587 0.592208 -1.211632 32 1 0 -1.525263 -2.012115 1.017890 33 1 0 -0.377243 1.029860 1.187204 34 1 0 -1.850609 0.392111 1.954387 35 1 0 -0.146627 -2.086557 -1.711573 36 1 0 -1.792512 -2.664856 -1.377630 37 1 0 -0.401231 -3.472209 -0.633121 38 1 0 -1.066725 1.250786 -1.305411 39 1 0 -2.801719 0.106027 -2.519870 40 1 0 -5.983993 -1.469828 0.928905 41 1 0 -5.197443 -0.269355 -3.123679 42 1 0 -3.552960 2.246170 2.319361 43 1 0 3.084808 -1.343929 3.196546 44 1 0 -2.712759 4.514242 -1.073029 45 1 0 5.075777 -0.778022 2.323879 46 1 0 3.135965 -0.261112 -1.475346 47 1 0 7.215833 -0.104312 1.335090 48 1 0 5.296884 0.418959 -2.483152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057227 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122601 4.813963 7 N 5.913713 4.733490 6.521547 2.773188 1.349557 8 N 7.137421 4.961901 6.344056 4.780264 2.187891 9 N 9.346041 12.853879 15.787942 9.554050 11.120712 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655155 2.960625 6.377705 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080563 6.375375 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016247 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465105 17 C 6.249055 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254212 9.968310 4.388135 5.656521 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133880 4.647117 21 C 5.939124 3.807058 6.069663 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124921 5.859973 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128237 5.189166 6.620556 25 C 7.055218 5.363246 6.576584 4.013969 2.087977 26 C 4.698415 8.709033 12.423462 6.536478 7.700233 27 C 4.972846 8.081590 11.081778 4.941181 6.764565 28 C 6.072905 9.988341 13.529933 7.465459 8.732941 29 C 6.289797 9.444348 12.303571 6.110497 7.916748 30 C 6.761410 10.323753 13.480318 7.286302 8.834089 31 C 8.185730 11.715223 14.740770 8.513627 10.076400 32 H 2.767327 2.329907 6.071624 3.302971 4.099131 33 H 3.258635 3.891408 7.434632 2.590971 2.072421 34 H 3.393642 2.307539 6.344911 3.353597 2.058699 35 H 4.382889 4.941020 6.928895 2.531852 5.190740 36 H 4.786464 3.888438 5.438711 3.106319 5.164700 37 H 3.829694 4.586407 7.060096 3.847276 5.932811 38 H 5.193026 4.597712 6.379711 0.976569 2.439053 39 H 6.457728 4.491120 4.495499 2.324102 3.846757 40 H 6.933488 2.569960 2.608207 5.837238 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442253 42 H 5.844785 3.434047 6.098075 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169337 6.683874 44 H 7.989651 6.364165 7.067376 4.607779 3.129213 45 H 4.428913 8.667993 12.652654 7.015445 7.899727 46 H 4.904782 7.478052 10.168791 4.045832 6.162176 47 H 6.771400 10.836544 14.517372 8.493469 9.611020 48 H 7.113952 9.933471 12.431688 6.285157 8.261784 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965396 2.252685 0.000000 9 N 7.608588 10.732763 12.733455 0.000000 10 C 3.231040 2.969149 4.488064 10.390999 0.000000 11 C 2.494444 4.447382 5.929844 10.046224 1.559949 12 C 3.587421 2.425713 3.605245 10.452519 1.545800 13 C 4.669503 3.409315 4.386258 11.830015 1.533406 14 C 3.018686 5.376512 7.009949 10.085399 2.550058 15 C 1.298410 4.884402 6.488623 8.867694 2.553583 16 C 5.519622 4.296039 4.660129 12.929240 2.574570 17 C 5.495454 3.688779 4.700499 12.221551 2.546878 18 C 1.376538 5.988222 7.756363 6.861724 4.435862 19 C 6.849065 5.215030 5.202918 14.224255 3.864196 20 C 6.830160 4.713698 5.236712 13.573423 3.841978 21 C 6.059550 2.196954 1.323589 12.315390 3.594885 22 C 2.313969 6.459818 7.932384 7.769689 4.804957 23 C 7.391218 5.364013 5.450418 14.494113 4.329288 24 C 2.453236 6.715218 8.616308 5.392293 5.549722 25 C 6.403348 1.322766 1.352570 11.779499 4.116815 26 C 3.743584 7.843486 9.628984 4.830630 6.819526 27 C 2.828323 6.593657 8.677000 4.831220 5.637062 28 C 4.877517 8.717830 10.571923 3.509223 7.924439 29 C 4.213423 7.607632 9.709031 3.509459 6.928479 30 C 5.069994 8.616308 10.612977 2.590976 7.976510 31 C 6.464283 9.754731 11.758607 1.162664 9.295770 32 H 3.327766 4.959193 6.082605 10.933766 2.142261 33 H 2.973534 2.730990 4.162071 9.481233 2.159816 34 H 4.068080 3.300852 3.916560 11.132570 2.193591 35 H 2.788836 5.287425 7.161707 9.302571 2.828847 36 H 4.057087 5.499168 6.959210 11.051052 2.764491 37 H 3.250397 6.381111 7.969322 10.119479 3.498868 38 H 3.789004 1.921083 4.050875 9.739669 1.932029 39 H 5.268677 3.537898 4.939550 11.520567 2.709161 40 H 7.581051 6.051624 5.758119 15.063376 4.726864 41 H 7.571777 5.289399 5.822699 13.982362 4.712032 42 H 6.410649 3.226026 2.152659 12.919640 4.004137 43 H 3.358020 7.318676 8.674544 7.741225 5.824117 44 H 7.106066 2.102384 2.149528 11.945265 4.950611 45 H 4.108468 8.207059 9.827609 5.631446 7.095051 46 H 2.446468 5.911040 8.072836 5.650422 4.878980 47 H 5.844313 9.637580 11.410520 3.492107 8.893774 48 H 4.842074 7.792458 9.957109 3.492742 7.270035 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486575 17 C 3.570428 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450085 5.905615 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832639 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571907 6.187062 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526060 24 C 4.938479 5.579419 7.045115 5.325968 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680359 8.326398 6.619380 4.728362 27 C 5.218734 5.879437 7.078531 5.346605 4.120672 28 C 7.360457 7.819893 9.434202 7.689471 5.975600 29 C 6.581110 7.145182 8.348398 6.620396 5.505804 30 C 7.542311 8.028180 9.449018 7.694505 6.305354 31 C 8.916468 9.353574 10.749555 8.998819 7.715509 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124625 35 H 2.165285 4.185056 3.537845 1.091004 2.743844 36 H 2.170604 4.234955 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745984 39 H 3.762054 3.869205 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464683 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919302 6.387185 5.615920 43 H 4.944806 5.449402 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010579 7.275201 6.979240 45 H 6.356976 6.821673 8.582003 6.943419 4.859582 46 H 4.565265 5.319957 6.249232 4.562485 3.713309 47 H 8.300213 8.702469 10.410430 8.674016 6.872180 48 H 7.043974 7.603668 8.609317 6.935432 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286213 6.826610 4.501885 4.967780 22 C 6.654424 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797271 1.469653 9.267142 9.165167 25 C 4.877490 4.314637 7.252750 5.542821 5.040401 26 C 9.117262 9.143806 2.509709 10.483639 10.510453 27 C 8.134076 7.595438 2.481104 9.431172 8.962646 28 C 10.316564 10.141577 3.778455 11.674561 11.520310 29 C 9.455132 8.764249 3.760558 10.735259 10.121040 30 C 10.473498 9.976807 4.270777 11.794319 11.348972 31 C 11.820109 11.195753 5.699069 13.126226 12.557841 32 H 2.736683 3.856286 4.305576 3.967598 4.823021 33 H 4.135622 4.487363 3.629019 5.466149 5.742805 34 H 2.891523 4.123742 4.787553 4.167546 5.117434 35 H 4.547952 3.839389 4.089612 5.566169 4.988424 36 H 3.346859 3.002574 5.342230 4.128431 3.842499 37 H 4.527258 4.630623 4.294414 5.488908 5.574104 38 H 4.015299 2.893613 4.928909 5.068977 4.213255 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781627 7.099883 4.361798 5.342940 43 H 7.572991 8.328509 2.219779 8.915404 9.581951 44 H 5.763340 4.862446 7.957142 6.323674 5.493018 45 H 9.229148 9.525481 2.744169 10.600328 10.868296 46 H 7.384943 6.650387 2.668780 8.634359 8.002561 47 H 11.240527 11.164838 4.653911 12.608441 12.543366 48 H 9.804643 8.857516 4.628133 11.028451 10.178965 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829660 2.537068 9.800787 0.000000 25 C 2.089270 7.654270 5.589882 7.957352 0.000000 26 C 8.832660 3.023195 11.093400 1.402932 9.030868 27 C 8.048010 3.775624 9.772359 1.402361 7.829796 28 C 9.883717 4.406604 12.200199 2.424394 9.869752 29 C 9.186471 4.956929 11.007038 2.425275 8.778979 30 C 10.048951 5.215254 12.166256 2.801318 9.758999 31 C 11.281072 6.619915 13.437596 4.229629 10.842838 32 H 4.931904 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814153 6.125387 4.663109 3.870510 34 H 2.644231 4.596516 5.107453 6.057412 4.134354 35 H 6.395109 4.866671 5.723218 4.890111 6.515689 36 H 6.130183 5.780592 4.312059 6.390240 6.560777 37 H 6.992296 4.638651 5.929242 5.349203 7.579695 38 H 3.676264 5.656380 5.115772 5.627229 3.138912 39 H 4.673744 7.271876 3.372220 7.420032 4.258733 40 H 5.013411 8.508992 2.162167 9.982610 6.291859 41 H 5.752752 9.428334 2.144646 9.837153 5.505423 42 H 1.081205 6.933270 5.137667 8.217590 3.149054 43 H 7.602552 1.080620 9.816409 2.947109 8.460656 44 H 3.135041 8.473517 6.176476 8.521533 1.081467 45 H 8.943848 2.725095 11.329523 2.165031 9.367181 46 H 7.484494 4.041591 8.876832 2.146438 7.167189 47 H 10.711798 5.065639 13.185141 3.407463 10.755975 48 H 9.547023 5.899341 11.167881 3.408633 8.921625 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702513 5.026066 6.817220 6.260407 7.062948 34 H 7.053628 6.556054 8.283123 7.862544 8.645920 35 H 6.244962 4.653505 7.180727 5.842692 7.012842 36 H 7.699546 6.337425 8.754578 7.578581 8.706209 37 H 6.537532 5.502338 7.626162 6.755785 7.725555 38 H 6.922914 5.327659 7.787138 6.403588 7.564809 39 H 8.795928 7.039964 9.685876 8.116404 9.387828 40 H 11.140769 10.254032 12.380401 11.585564 12.589360 41 H 11.208728 9.502866 12.145383 10.583471 11.865331 42 H 9.153948 8.592618 10.284728 9.786813 10.578088 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592706 8.247121 10.320205 9.076918 10.086926 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383296 3.255799 0.000000 34 H 10.010168 2.600611 1.779354 0.000000 35 H 8.253069 3.058782 4.262411 4.742005 0.000000 36 H 9.983786 2.497201 4.715112 4.522252 1.776199 37 H 9.031791 2.474098 4.856210 4.871228 1.774236 38 H 8.735677 4.031688 2.595636 3.460936 3.485600 39 H 10.538134 4.316435 4.524815 4.583168 3.536988 40 H 13.947932 4.492468 6.144168 4.647934 6.436406 41 H 13.011159 5.802992 6.595908 6.117645 5.550406 42 H 11.856060 4.892685 3.584184 2.543371 6.828181 43 H 6.630470 5.142545 4.653829 5.377280 5.923116 44 H 11.074992 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841222 5.856270 7.034242 6.728346 46 H 4.595253 5.568598 4.593301 6.087339 3.763438 47 H 2.674679 8.952490 7.678738 9.101117 8.210802 48 H 2.674657 8.044197 6.785310 8.413033 6.041917 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816798 0.000000 39 H 3.162436 4.703821 2.407403 0.000000 40 H 4.931198 6.133244 6.047598 4.950175 0.000000 41 H 4.514495 6.282101 4.762327 2.498997 4.299214 42 H 6.394146 7.165919 4.506787 5.344411 4.653163 43 H 6.815877 5.598964 6.650969 8.332526 9.348860 44 H 7.244244 8.325867 3.662454 4.640433 7.107588 45 H 8.027123 6.782338 7.417422 9.289693 11.168843 46 H 5.484289 4.851005 4.469600 6.040026 9.508683 47 H 9.750154 8.557818 8.798256 10.735749 13.276484 48 H 7.809713 7.143691 6.524916 8.104730 11.935989 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473568 7.597251 0.000000 44 H 5.767288 4.166341 9.282199 0.000000 45 H 11.639316 9.143351 2.246276 10.010411 0.000000 46 H 8.494867 8.088757 4.796007 7.561312 4.296996 47 H 13.190802 11.066185 4.697556 11.211914 2.451821 48 H 10.536363 10.233405 6.345079 9.105722 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866269119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3516 230. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000002900 -0.000001937 2 9 0.000000303 -0.000002228 -0.000000678 3 9 -0.000000115 0.000001169 -0.000000193 4 8 -0.000000271 0.000001380 0.000000595 5 7 0.000000103 -0.000001060 0.000002650 6 7 0.000000064 -0.000000124 -0.000001247 7 7 -0.000000405 0.000000304 0.000003608 8 7 -0.000000173 -0.000001014 0.000004765 9 7 -0.000000288 0.000002478 -0.000000013 10 6 0.000000028 0.000000016 0.000000075 11 6 0.000000128 -0.000000342 -0.000001548 12 6 0.000000080 -0.000001294 0.000001260 13 6 0.000000022 0.000000305 0.000000073 14 6 0.000000034 0.000001010 -0.000002597 15 6 0.000000176 -0.000001010 -0.000001569 16 6 0.000000094 -0.000000803 -0.000000454 17 6 -0.000000251 0.000001763 0.000000281 18 6 0.000000254 -0.000001084 -0.000001314 19 6 0.000000069 -0.000000552 -0.000000502 20 6 -0.000000249 0.000002070 0.000000265 21 6 0.000000037 -0.000001888 0.000003554 22 6 0.000000363 -0.000002549 -0.000001717 23 6 -0.000000115 0.000000876 -0.000000083 24 6 0.000000067 -0.000000326 -0.000001134 25 6 -0.000000212 0.000000149 0.000004663 26 6 0.000000253 -0.000001136 -0.000001177 27 6 -0.000000103 0.000001235 -0.000000638 28 6 0.000000139 -0.000000420 -0.000000936 29 6 -0.000000217 0.000001979 -0.000000445 30 6 -0.000000131 0.000001117 -0.000000460 31 6 -0.000000206 0.000001859 -0.000000279 32 1 0.000000265 -0.000001275 -0.000001991 33 1 0.000000073 -0.000001397 0.000001332 34 1 0.000000239 -0.000002365 0.000000797 35 1 -0.000000092 0.000001922 -0.000002269 36 1 -0.000000021 0.000001421 -0.000002704 37 1 0.000000150 0.000000664 -0.000003809 38 1 -0.000000245 0.000001377 0.000001654 39 1 -0.000000350 0.000002671 0.000000604 40 1 0.000000229 -0.000001472 -0.000000755 41 1 -0.000000397 0.000003201 0.000000502 42 1 0.000000153 -0.000002936 0.000003196 43 1 0.000000508 -0.000003449 -0.000001858 44 1 -0.000000466 0.000001032 0.000005635 45 1 0.000000357 -0.000002351 -0.000001457 46 1 -0.000000186 0.000001873 -0.000000621 47 1 0.000000169 -0.000001072 -0.000001000 48 1 -0.000000358 0.000003175 -0.000000124 ------------------------------------------------------------------- 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 0.000000147 RMS 0.000000024 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 74 128 DE= -2.09D-11 DEPred=-2.35D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00059 0.00203 0.00288 0.00340 0.00463 Eigenvalues --- 0.00579 0.00994 0.01235 0.01481 0.01530 Eigenvalues --- 0.01652 0.01796 0.01918 0.01966 0.02072 Eigenvalues --- 0.02105 0.02134 0.02157 0.02173 0.02197 Eigenvalues --- 0.02203 0.02209 0.02227 0.02239 0.02254 Eigenvalues --- 0.02269 0.02278 0.02291 0.02352 0.02482 Eigenvalues --- 0.02520 0.02935 0.03225 0.03832 0.04833 Eigenvalues --- 0.04933 0.05035 0.05457 0.05590 0.05639 Eigenvalues --- 0.05727 0.05925 0.06463 0.06750 0.07276 Eigenvalues --- 0.07440 0.08204 0.09190 0.09294 0.12300 Eigenvalues --- 0.12796 0.14601 0.15005 0.15592 0.15987 Eigenvalues --- 0.15992 0.16003 0.16007 0.16011 0.16030 Eigenvalues --- 0.16076 0.16146 0.16271 0.16763 0.17047 Eigenvalues --- 0.17849 0.18411 0.20553 0.21512 0.22016 Eigenvalues --- 0.22493 0.22808 0.23334 0.23855 0.24081 Eigenvalues --- 0.24228 0.24446 0.24708 0.25002 0.25009 Eigenvalues --- 0.25084 0.25941 0.26558 0.26799 0.27234 Eigenvalues --- 0.28280 0.29031 0.29463 0.30963 0.31533 Eigenvalues --- 0.32507 0.33343 0.33882 0.34404 0.34498 Eigenvalues --- 0.34535 0.34559 0.34826 0.35377 0.35402 Eigenvalues --- 0.35415 0.35477 0.35495 0.35556 0.35586 Eigenvalues --- 0.35692 0.35959 0.35995 0.36146 0.36591 Eigenvalues --- 0.37022 0.41029 0.42162 0.42613 0.42670 Eigenvalues --- 0.43148 0.44058 0.45166 0.45805 0.46373 Eigenvalues --- 0.46816 0.47140 0.47666 0.47701 0.48016 Eigenvalues --- 0.48594 0.49157 0.50435 0.50944 0.52824 Eigenvalues --- 0.53348 0.54998 0.56351 0.57716 0.61616 Eigenvalues --- 0.63765 0.65998 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-9.56305579D-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: 0.64819 0.35181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 -0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 -0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 0.00000 -0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 -0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.135710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701246 2.561143 2 9 0 -3.564275 -1.136547 1.728035 3 9 0 -6.998700 -1.092968 -1.444076 4 8 0 -0.864834 0.296930 -1.249651 5 7 0 -2.136027 2.031917 0.742841 6 7 0 1.551057 -1.019860 0.226886 7 7 0 -1.834006 2.740198 -0.365503 8 7 0 -3.515838 3.729766 0.760013 9 7 0 8.659847 0.910565 -1.678151 10 6 0 -1.554993 -0.206815 -0.135054 11 6 0 -0.884042 -1.560004 0.255003 12 6 0 -1.434364 0.798748 1.032761 13 6 0 -3.029967 -0.450544 -0.476198 14 6 0 -0.801521 -2.504275 -0.945455 15 6 0 0.479772 -1.381620 0.865122 16 6 0 -3.962329 -0.899193 0.459716 17 6 0 -3.507838 -0.231899 -1.769787 18 6 0 2.651014 -0.965478 1.052716 19 6 0 -5.296969 -1.122621 0.166489 20 6 0 -4.838916 -0.442221 -2.115262 21 6 0 -3.140274 2.632368 1.397632 22 6 0 2.402193 -1.304165 2.359769 23 6 0 -5.712396 -0.884573 -1.134743 24 6 0 3.947890 -0.566657 0.487974 25 6 0 -2.691333 3.746104 -0.312074 26 6 0 5.110707 -0.517420 1.271332 27 6 0 4.034014 -0.224336 -0.869235 28 6 0 6.322854 -0.138558 0.720274 29 6 0 5.241300 0.156042 -1.432119 30 6 0 6.395149 0.201127 -0.638441 31 6 0 7.643577 0.592235 -1.211622 32 1 0 -1.525267 -2.012116 1.017893 33 1 0 -0.377233 1.029856 1.187190 34 1 0 -1.850599 0.392117 1.954381 35 1 0 -0.146631 -2.086572 -1.711570 36 1 0 -1.792517 -2.664865 -1.377625 37 1 0 -0.401239 -3.472219 -0.633113 38 1 0 -1.066723 1.250774 -1.305424 39 1 0 -2.801722 0.106010 -2.519873 40 1 0 -5.983994 -1.469810 0.928919 41 1 0 -5.197447 -0.269367 -3.123675 42 1 0 -3.552938 2.246185 2.319356 43 1 0 3.084808 -1.343950 3.196545 44 1 0 -2.712747 4.514235 -1.073053 45 1 0 5.075784 -0.778074 2.323870 46 1 0 3.135952 -0.261065 -1.475331 47 1 0 7.215836 -0.104346 1.335085 48 1 0 5.296867 0.419023 -2.483133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596158 4.267136 6.292371 0.000000 5 N 5.057239 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332325 8.711820 3.122599 4.813952 7 N 5.913727 4.733486 6.521545 2.773188 1.349557 8 N 7.137432 4.961897 6.344060 4.780265 2.187891 9 N 9.346041 12.853869 15.787939 9.554042 11.120680 10 C 3.849523 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087522 6.363493 2.390096 3.835016 12 C 3.655166 2.960624 6.377707 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917951 4.080569 6.375377 2.818385 5.020785 15 C 1.747005 4.142342 7.832193 3.016250 4.302277 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254209 9.968310 4.388138 5.656515 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647120 21 C 5.939134 3.807055 6.069669 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124928 5.859977 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635126 11.128236 5.189165 6.620543 25 C 7.055232 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709031 12.423463 6.536484 7.700232 27 C 4.972846 8.081580 11.081775 4.941168 6.764530 28 C 6.072906 9.988337 13.529933 7.465461 8.732933 29 C 6.289797 9.444337 12.303567 6.110484 7.916710 30 C 6.761410 10.323745 13.480316 7.286296 8.834064 31 C 8.185730 11.715213 14.740767 8.513619 10.076371 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258651 3.891408 7.434633 2.590971 2.072421 34 H 3.393650 2.307538 6.344914 3.353597 2.058699 35 H 4.382885 4.941025 6.928899 2.531851 5.190740 36 H 4.786459 3.888446 5.438714 3.106317 5.164701 37 H 3.829684 4.586413 7.060098 3.847275 5.932811 38 H 5.193037 4.597711 6.379709 0.976569 2.439054 39 H 6.457731 4.491120 4.495499 2.324102 3.846761 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754387 5.442256 42 H 5.844793 3.434045 6.098084 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169345 6.683880 44 H 7.989665 6.364159 7.067373 4.607779 3.129213 45 H 4.428914 8.667996 12.652658 7.015457 7.899742 46 H 4.904781 7.478039 10.168786 4.045810 6.162127 47 H 6.771400 10.836542 14.517374 8.493475 9.611020 48 H 7.113951 9.933458 12.431682 6.285137 8.261734 6 7 8 9 10 6 N 0.000000 7 N 5.093880 0.000000 8 N 6.965386 2.252685 0.000000 9 N 7.608587 10.732733 12.733415 0.000000 10 C 3.231035 2.969148 4.488065 10.390989 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587410 2.425713 3.605245 10.452495 1.545800 13 C 4.669500 3.409313 4.386260 11.830008 1.533406 14 C 3.018691 5.376511 7.009951 10.085408 2.550058 15 C 1.298410 4.884403 6.488622 8.867694 2.553584 16 C 5.519620 4.296035 4.660129 12.929232 2.574570 17 C 5.495453 3.688779 4.700505 12.221546 2.546877 18 C 1.376538 5.988220 7.756356 6.861724 4.435861 19 C 6.849064 5.215026 5.202918 14.224249 3.864197 20 C 6.830160 4.713697 5.236718 13.573419 3.841978 21 C 6.059539 2.196954 1.323589 12.315353 3.594886 22 C 2.313969 6.459827 7.932387 7.769689 4.804960 23 C 7.391217 5.364011 5.450422 14.494109 4.329288 24 C 2.453236 6.715209 8.616292 5.392293 5.549718 25 C 6.403340 1.322766 1.352570 11.779463 4.116815 26 C 3.743584 7.843491 9.628984 4.830630 6.819528 27 C 2.828323 6.593623 8.676960 4.831220 5.637049 28 C 4.877517 8.717827 10.571914 3.509222 7.924438 29 C 4.213423 7.607594 9.708986 3.509459 6.928466 30 C 5.069993 8.616285 10.612946 2.590976 7.976502 31 C 6.464283 9.754704 11.758571 1.162664 9.295761 32 H 3.327767 4.959192 6.082605 10.933767 2.142261 33 H 2.973520 2.730991 4.162071 9.481204 2.159816 34 H 4.068068 3.300852 3.916560 11.132545 2.193591 35 H 2.788841 5.287423 7.161708 9.302581 2.828847 36 H 4.057091 5.499166 6.959213 11.051061 2.764492 37 H 3.250404 6.381110 7.969324 10.119495 3.498868 38 H 3.789001 1.921083 4.050876 9.739653 1.932029 39 H 5.268676 3.537900 4.939557 11.520563 2.709161 40 H 7.581049 6.051620 5.758117 15.063369 4.726865 41 H 7.571777 5.289399 5.822707 13.982360 4.712032 42 H 6.410636 3.226026 2.152659 12.919601 4.004138 43 H 3.358020 7.318687 8.674549 7.741225 5.824120 44 H 7.106059 2.102384 2.149528 11.945229 4.950610 45 H 4.108468 8.207080 9.827626 5.631446 7.095058 46 H 2.446467 5.910988 8.072782 5.650422 4.878960 47 H 5.844313 9.637586 11.410519 3.492106 8.893776 48 H 4.842074 7.792404 9.957047 3.492742 7.270016 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813333 4.486575 17 C 3.570427 3.635355 1.396259 3.628687 4.915856 18 C 3.672386 4.450079 5.905614 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832644 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431428 22 C 3.910861 4.571910 6.187063 4.756948 2.436324 23 C 5.069577 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579407 7.045112 5.325973 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680357 8.326399 6.619379 4.728363 27 C 5.218734 5.879408 7.078522 5.346618 4.120672 28 C 7.360457 7.819886 9.434201 7.689472 5.975600 29 C 6.581109 7.145151 8.348389 6.620409 5.505803 30 C 7.542311 8.028160 9.449012 7.694513 6.305354 31 C 8.916468 9.353551 10.749548 8.998828 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185054 3.537847 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718730 38 H 3.220059 2.409688 2.726981 3.781574 3.745987 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145077 5.084906 3.426300 5.607266 6.464682 41 H 5.629092 5.707682 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919307 6.387187 5.615917 43 H 4.944806 5.449406 7.188719 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821683 8.582008 6.943413 4.859583 46 H 4.565265 5.319917 6.249218 4.562505 3.713308 47 H 8.300213 8.702467 10.410432 8.674015 6.872180 48 H 7.043974 7.603629 8.609304 6.935450 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286219 6.826601 4.501887 4.967787 22 C 6.654423 7.289133 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917256 7.797270 1.469653 9.267139 9.165167 25 C 4.877487 4.314639 7.252746 5.542819 5.040403 26 C 9.117262 9.143809 2.509710 10.483638 10.510456 27 C 8.134067 7.595431 2.481104 9.431165 8.962641 28 C 10.316562 10.141578 3.778455 11.674560 11.520312 29 C 9.455123 8.764241 3.760558 10.735252 10.121035 30 C 10.473492 9.976804 4.270777 11.794315 11.348970 31 C 11.820101 11.195749 5.699069 13.126220 12.557838 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629011 5.466150 5.742806 34 H 2.891524 4.123744 4.787544 4.167548 5.117437 35 H 4.547956 3.839389 4.089615 5.566174 4.988426 36 H 3.346865 3.002572 5.342232 4.128437 3.842499 37 H 4.527262 4.630622 4.294417 5.488912 5.574104 38 H 4.015298 2.893612 4.928912 5.068975 4.213254 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781634 7.099872 4.361804 5.342949 43 H 7.572990 8.328510 2.219779 8.915403 9.581952 44 H 5.763336 4.862447 7.957140 6.323670 5.493018 45 H 9.229152 9.525487 2.744169 10.600331 10.868302 46 H 7.384931 6.650376 2.668780 8.634350 8.002553 47 H 11.240527 11.164841 4.653911 12.608441 12.543369 48 H 9.804631 8.857505 4.628133 11.028442 10.178957 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039604 8.845011 0.000000 24 C 7.829643 2.537068 9.800786 0.000000 25 C 2.089270 7.654278 5.589882 7.957340 0.000000 26 C 8.832656 3.023196 11.093402 1.402932 9.030872 27 C 8.047972 3.775624 9.772354 1.402361 7.829758 28 C 9.883706 4.406605 12.200199 2.424394 9.869747 29 C 9.186428 4.956929 11.007033 2.425275 8.778935 30 C 10.048922 5.215254 12.166253 2.801318 9.758972 31 C 11.281037 6.619915 13.437592 4.229629 10.842806 32 H 4.931904 4.210317 4.841202 5.685562 6.023754 33 H 3.201051 3.814158 6.125388 4.663094 3.870511 34 H 2.644231 4.596515 5.107456 6.057398 4.134354 35 H 6.395110 4.866670 5.723222 4.890116 6.515689 36 H 6.130186 5.780590 4.312062 6.390244 6.560777 37 H 6.992298 4.638646 5.929244 5.349210 7.579695 38 H 3.676266 5.656389 5.115771 5.627227 3.138913 39 H 4.673751 7.271879 3.372220 7.420032 4.258737 40 H 5.013412 8.508990 2.162167 9.982607 6.291855 41 H 5.752760 9.428335 2.144646 9.837153 5.505426 42 H 1.081205 6.933268 5.137675 8.217571 3.149055 43 H 7.602555 1.080620 9.816408 2.947109 8.460665 44 H 3.135041 8.473526 6.176474 8.521523 1.081467 45 H 8.943861 2.725097 11.329527 2.165031 9.367203 46 H 7.484443 4.041590 8.876825 2.146438 7.167135 47 H 10.711794 5.065639 13.185143 3.407463 10.755980 48 H 9.546968 5.899341 11.167873 3.408633 8.921564 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515976 8.388974 33 H 5.702511 5.026030 6.817211 6.260370 7.062923 34 H 7.053623 6.556026 8.283113 7.862515 8.645899 35 H 6.244962 4.653519 7.180729 5.842706 7.012850 36 H 7.699546 6.337437 8.754579 7.578593 8.706216 37 H 6.537530 5.502360 7.626164 6.755807 7.725568 38 H 6.922921 5.327638 7.787140 6.403565 7.564798 39 H 8.795933 7.039958 9.685878 8.116397 9.387826 40 H 11.140767 10.254026 12.380399 11.585557 12.589355 41 H 11.208732 9.502863 12.145386 10.583467 11.865330 42 H 9.153941 8.592580 10.284714 9.786771 10.578056 43 H 2.914424 4.322626 4.250863 5.322120 5.296484 44 H 9.592713 8.247083 10.320203 9.076874 10.086901 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383269 3.255801 0.000000 34 H 10.010145 2.600613 1.779354 0.000000 35 H 8.253078 3.058782 4.262407 4.742004 0.000000 36 H 9.983794 2.497201 4.715112 4.522254 1.776199 37 H 9.031806 2.474098 4.856209 4.871228 1.774236 38 H 8.735663 4.031688 2.595636 3.460937 3.485599 39 H 10.538131 4.316431 4.524815 4.583169 3.536987 40 H 13.947926 4.492467 6.144169 4.647935 6.436411 41 H 13.011157 5.802988 6.595909 6.117648 5.550407 42 H 11.856025 4.892687 3.584182 2.543371 6.828183 43 H 6.630470 5.142544 4.653836 5.377279 5.923114 44 H 11.074960 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841222 5.856283 7.034248 6.728341 46 H 4.595253 5.568599 4.593252 6.087303 3.763461 47 H 2.674679 8.952490 7.678736 9.101112 8.210801 48 H 2.674657 8.044198 6.785263 8.412997 6.041936 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162431 4.703818 2.407403 0.000000 40 H 4.931205 6.133249 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762325 2.498997 4.299214 42 H 6.394151 7.165921 4.506788 5.344419 4.653167 43 H 6.815875 5.598958 6.650980 8.332529 9.348857 44 H 7.244244 8.325867 3.662454 4.640436 7.107583 45 H 8.027118 6.782327 7.417439 9.289701 11.168845 46 H 5.484306 4.851037 4.469564 6.040015 9.508675 47 H 9.750153 8.557815 8.798263 10.735754 13.276482 48 H 7.809730 7.143721 6.524883 8.104719 11.935980 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473570 7.597250 0.000000 44 H 5.767290 4.166342 9.282211 0.000000 45 H 11.639322 9.143359 2.246278 10.010436 0.000000 46 H 8.494860 8.088708 4.796007 7.561257 4.296996 47 H 13.190807 11.066178 4.697558 11.211922 2.451821 48 H 10.536357 10.233351 6.345079 9.105658 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760335 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869234455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2828 2635. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3387 684. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000432 -0.000002897 -0.000001913 2 9 0.000000301 -0.000002231 -0.000000744 3 9 -0.000000173 0.000001152 -0.000000207 4 8 -0.000000162 0.000001328 0.000000566 5 7 -0.000000127 -0.000001012 0.000002813 6 7 0.000000129 -0.000000199 -0.000001249 7 7 -0.000000128 0.000000265 0.000003430 8 7 -0.000000106 -0.000001214 0.000004866 9 7 -0.000000351 0.000002434 -0.000000004 10 6 -0.000000051 0.000000025 0.000000071 11 6 0.000000122 -0.000000377 -0.000001563 12 6 0.000000104 -0.000001314 0.000001177 13 6 -0.000000101 0.000000322 -0.000000010 14 6 0.000000025 0.000001004 -0.000002648 15 6 0.000000229 -0.000000950 -0.000001542 16 6 0.000000197 -0.000000782 -0.000000393 17 6 -0.000000174 0.000001768 0.000000393 18 6 0.000000194 -0.000001046 -0.000001415 19 6 0.000000112 -0.000000575 -0.000000419 20 6 -0.000000242 0.000002087 0.000000224 21 6 -0.000000005 -0.000001763 0.000003478 22 6 0.000000428 -0.000002530 -0.000001714 23 6 -0.000000098 0.000000895 -0.000000121 24 6 0.000000121 -0.000000315 -0.000001043 25 6 -0.000000392 0.000000212 0.000004799 26 6 0.000000101 -0.000001133 -0.000001197 27 6 -0.000000145 0.000001210 -0.000000626 28 6 0.000000066 -0.000000459 -0.000000755 29 6 -0.000000333 0.000001941 -0.000000505 30 6 -0.000000183 0.000001096 -0.000000498 31 6 0.000000084 0.000001974 -0.000000376 32 1 0.000000273 -0.000001288 -0.000001982 33 1 0.000000095 -0.000001398 0.000001339 34 1 0.000000231 -0.000002371 0.000000801 35 1 -0.000000099 0.000001921 -0.000002250 36 1 -0.000000002 0.000001435 -0.000002685 37 1 0.000000141 0.000000676 -0.000003802 38 1 -0.000000273 0.000001401 0.000001696 39 1 -0.000000364 0.000002671 0.000000610 40 1 0.000000214 -0.000001486 -0.000000758 41 1 -0.000000418 0.000003203 0.000000495 42 1 0.000000175 -0.000002893 0.000003113 43 1 0.000000527 -0.000003468 -0.000001828 44 1 -0.000000434 0.000001022 0.000005622 45 1 0.000000357 -0.000002309 -0.000001480 46 1 -0.000000168 0.000001866 -0.000000622 47 1 0.000000218 -0.000001045 -0.000000984 48 1 -0.000000344 0.000003149 -0.000000160 ------------------------------------------------------------------- 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 0.000000263 RMS 0.000000038 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 74 129 DE= -8.64D-12 DEPred=-6.14D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00051 0.00226 0.00309 0.00354 0.00464 Eigenvalues --- 0.00580 0.00994 0.01240 0.01482 0.01536 Eigenvalues --- 0.01647 0.01796 0.01916 0.01964 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02936 0.03248 0.03831 0.04817 Eigenvalues --- 0.04935 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05735 0.05923 0.06483 0.06753 0.07278 Eigenvalues --- 0.07448 0.08196 0.09217 0.09292 0.12309 Eigenvalues --- 0.12846 0.14606 0.15082 0.15871 0.15989 Eigenvalues --- 0.15994 0.16003 0.16008 0.16013 0.16038 Eigenvalues --- 0.16078 0.16212 0.16271 0.16848 0.17067 Eigenvalues --- 0.17886 0.18422 0.20644 0.21513 0.22026 Eigenvalues --- 0.22494 0.22811 0.23335 0.23903 0.24084 Eigenvalues --- 0.24244 0.24557 0.24722 0.24999 0.25011 Eigenvalues --- 0.25085 0.25941 0.26592 0.26803 0.27258 Eigenvalues --- 0.28321 0.29195 0.29480 0.31110 0.31557 Eigenvalues --- 0.32515 0.33398 0.33910 0.34407 0.34506 Eigenvalues --- 0.34535 0.34585 0.34826 0.35377 0.35410 Eigenvalues --- 0.35416 0.35478 0.35495 0.35557 0.35586 Eigenvalues --- 0.35704 0.35960 0.35994 0.36185 0.36592 Eigenvalues --- 0.37306 0.41253 0.42276 0.42633 0.42789 Eigenvalues --- 0.43144 0.44419 0.45234 0.45796 0.46379 Eigenvalues --- 0.46822 0.47194 0.47668 0.47705 0.48031 Eigenvalues --- 0.48713 0.49248 0.50685 0.51358 0.52796 Eigenvalues --- 0.53371 0.55390 0.56370 0.57753 0.61742 Eigenvalues --- 0.63906 0.66538 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.53301368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37950 0.62050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 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D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.992000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701231 2.561145 2 9 0 -3.564276 -1.136557 1.728031 3 9 0 -6.998696 -1.092973 -1.444087 4 8 0 -0.864834 0.296940 -1.249644 5 7 0 -2.136036 2.031917 0.742850 6 7 0 1.551059 -1.019857 0.226885 7 7 0 -1.834012 2.740204 -0.365489 8 7 0 -3.515853 3.729761 0.760022 9 7 0 8.659856 0.910538 -1.678161 10 6 0 -1.554994 -0.206810 -0.135051 11 6 0 -0.884040 -1.559999 0.255003 12 6 0 -1.434371 0.798748 1.032768 13 6 0 -3.029967 -0.450542 -0.476198 14 6 0 -0.801517 -2.504267 -0.945457 15 6 0 0.479773 -1.381614 0.865122 16 6 0 -3.962329 -0.899199 0.459712 17 6 0 -3.507836 -0.231892 -1.769788 18 6 0 2.651015 -0.965472 1.052715 19 6 0 -5.296968 -1.122629 0.166481 20 6 0 -4.838913 -0.442216 -2.115266 21 6 0 -3.140289 2.632362 1.397638 22 6 0 2.402194 -1.304151 2.359770 23 6 0 -5.712393 -0.884576 -1.134750 24 6 0 3.947893 -0.566656 0.487972 25 6 0 -2.691343 3.746106 -0.312061 26 6 0 5.110707 -0.517405 1.271333 27 6 0 4.034021 -0.224356 -0.869242 28 6 0 6.322855 -0.138549 0.720274 29 6 0 5.241308 0.156015 -1.432128 30 6 0 6.395155 0.201115 -0.638447 31 6 0 7.643584 0.592215 -1.211630 32 1 0 -1.525264 -2.012114 1.017892 33 1 0 -0.377241 1.029860 1.187201 34 1 0 -1.850607 0.392113 1.954386 35 1 0 -0.146628 -2.086561 -1.711572 36 1 0 -1.792513 -2.664859 -1.377628 37 1 0 -0.401233 -3.472211 -0.633118 38 1 0 -1.066725 1.250783 -1.305414 39 1 0 -2.801719 0.106022 -2.519871 40 1 0 -5.983993 -1.469824 0.928908 41 1 0 -5.197443 -0.269359 -3.123679 42 1 0 -3.552956 2.246174 2.319359 43 1 0 3.084808 -1.343934 3.196546 44 1 0 -2.712757 4.514240 -1.073036 45 1 0 5.075781 -0.778040 2.323876 46 1 0 3.135961 -0.261096 -1.475341 47 1 0 7.215835 -0.104326 1.335087 48 1 0 5.296879 0.418979 -2.483146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596152 4.267136 6.292371 0.000000 5 N 5.057231 3.612434 6.180056 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122600 4.813961 7 N 5.913717 4.733489 6.521547 2.773188 1.349557 8 N 7.137424 4.961899 6.344057 4.780264 2.187891 9 N 9.346041 12.853877 15.787941 9.554048 11.120704 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655158 2.960625 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080565 6.375375 2.818386 5.020785 15 C 1.747005 4.142343 7.832194 3.016247 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465105 17 C 6.249056 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968310 4.388136 5.656520 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133879 4.647118 21 C 5.939127 3.807056 6.069665 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124923 5.859975 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635131 11.128237 5.189166 6.620554 25 C 7.055222 5.363244 6.576584 4.013968 2.087977 26 C 4.698415 8.709033 12.423463 6.536480 7.700235 27 C 4.972846 8.081587 11.081777 4.941177 6.764555 28 C 6.072905 9.988341 13.529933 7.465460 8.732941 29 C 6.289797 9.444346 12.303569 6.110493 7.916738 30 C 6.761411 10.323752 13.480318 7.286301 8.834084 31 C 8.185730 11.715221 14.740769 8.513625 10.076394 32 H 2.767326 2.329908 6.071624 3.302971 4.099131 33 H 3.258640 3.891408 7.434633 2.590971 2.072421 34 H 3.393644 2.307539 6.344913 3.353597 2.058699 35 H 4.382888 4.941021 6.928896 2.531852 5.190740 36 H 4.786463 3.888440 5.438711 3.106320 5.164701 37 H 3.829691 4.586409 7.060097 3.847276 5.932811 38 H 5.193029 4.597711 6.379711 0.976569 2.439054 39 H 6.457729 4.491120 4.495499 2.324102 3.846758 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442254 42 H 5.844788 3.434045 6.098077 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169339 6.683876 44 H 7.989655 6.364163 7.067375 4.607779 3.129213 45 H 4.428914 8.667996 12.652656 7.015449 7.899734 46 H 4.904782 7.478048 10.168789 4.045825 6.162161 47 H 6.771400 10.836545 14.517373 8.493472 9.611023 48 H 7.113952 9.933468 12.431685 6.285151 8.261770 6 7 8 9 10 6 N 0.000000 7 N 5.093886 0.000000 8 N 6.965394 2.252685 0.000000 9 N 7.608588 10.732756 12.733446 0.000000 10 C 3.231039 2.969149 4.488064 10.390997 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587418 2.425713 3.605245 10.452514 1.545800 13 C 4.669502 3.409314 4.386258 11.830013 1.533406 14 C 3.018688 5.376512 7.009949 10.085402 2.550058 15 C 1.298410 4.884402 6.488623 8.867694 2.553583 16 C 5.519622 4.296038 4.660129 12.929239 2.574570 17 C 5.495454 3.688779 4.700500 12.221549 2.546878 18 C 1.376538 5.988223 7.756362 6.861724 4.435862 19 C 6.849065 5.215029 5.202917 14.224254 3.864196 20 C 6.830160 4.713698 5.236713 13.573421 3.841978 21 C 6.059548 2.196954 1.323589 12.315382 3.594885 22 C 2.313969 6.459821 7.932386 7.769689 4.804958 23 C 7.391217 5.364013 5.450418 14.494112 4.329288 24 C 2.453236 6.715217 8.616305 5.392293 5.549721 25 C 6.403347 1.322766 1.352570 11.779490 4.116815 26 C 3.743584 7.843489 9.628987 4.830630 6.819528 27 C 2.828323 6.593648 8.676989 4.831220 5.637058 28 C 4.877517 8.717831 10.571924 3.509223 7.924440 29 C 4.213423 7.607621 9.709019 3.509459 6.928475 30 C 5.069993 8.616303 10.612970 2.590976 7.976508 31 C 6.464283 9.754724 11.758599 1.162664 9.295768 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973531 2.730990 4.162071 9.481226 2.159816 34 H 4.068077 3.300852 3.916560 11.132564 2.193591 35 H 2.788837 5.287424 7.161707 9.302574 2.828847 36 H 4.057089 5.499168 6.959211 11.051054 2.764492 37 H 3.250398 6.381111 7.969323 10.119482 3.498868 38 H 3.789003 1.921083 4.050875 9.739665 1.932029 39 H 5.268676 3.537899 4.939551 11.520565 2.709161 40 H 7.581051 6.051623 5.758118 15.063374 4.726865 41 H 7.571777 5.289399 5.822700 13.982360 4.712032 42 H 6.410646 3.226026 2.152659 12.919631 4.004137 43 H 3.358020 7.318679 8.674546 7.741225 5.824118 44 H 7.106064 2.102384 2.149528 11.945257 4.950610 45 H 4.108468 8.207068 9.827618 5.631446 7.095054 46 H 2.446467 5.911024 8.072820 5.650422 4.878974 47 H 5.844313 9.637585 11.410524 3.492107 8.893776 48 H 4.842074 7.792442 9.957091 3.492742 7.270029 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486576 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450084 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431429 22 C 3.910861 4.571908 6.187062 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579417 7.045114 5.325969 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680360 8.326399 6.619379 4.728362 27 C 5.218734 5.879429 7.078529 5.346609 4.120672 28 C 7.360457 7.819893 9.434202 7.689471 5.975600 29 C 6.581110 7.145173 8.348395 6.620399 5.505804 30 C 7.542311 8.028175 9.449016 7.694507 6.305354 31 C 8.916468 9.353569 10.749554 8.998821 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089947 2.829964 4.230686 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745985 39 H 3.762054 3.869206 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919303 6.387185 5.615919 43 H 4.944806 5.449404 7.188719 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979240 45 H 6.356976 6.821678 8.582005 6.943416 4.859583 46 H 4.565265 5.319945 6.249228 4.562491 3.713308 47 H 8.300213 8.702471 10.410431 8.674015 6.872180 48 H 7.043974 7.603657 8.609313 6.935437 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286214 6.826609 4.501885 4.967782 22 C 6.654424 7.289132 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797271 1.469653 9.267141 9.165167 25 C 4.877489 4.314637 7.252750 5.542820 5.040401 26 C 9.117263 9.143808 2.509709 10.483639 10.510454 27 C 8.134073 7.595435 2.481104 9.431170 8.962644 28 C 10.316564 10.141578 3.778455 11.674561 11.520311 29 C 9.455130 8.764246 3.760558 10.735257 10.121038 30 C 10.473496 9.976806 4.270777 11.794318 11.348971 31 C 11.820107 11.195752 5.699069 13.126225 12.557840 32 H 2.736683 3.856286 4.305576 3.967598 4.823020 33 H 4.135622 4.487363 3.629018 5.466150 5.742805 34 H 2.891524 4.123743 4.787552 4.167547 5.117435 35 H 4.547953 3.839388 4.089613 5.566170 4.988424 36 H 3.346860 3.002574 5.342231 4.128432 3.842499 37 H 4.527259 4.630623 4.294414 5.488909 5.574104 38 H 4.015299 2.893612 4.928910 5.068976 4.213254 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781628 7.099881 4.361799 5.342942 43 H 7.572991 8.328509 2.219779 8.915404 9.581952 44 H 5.763338 4.862446 7.957142 6.323673 5.493017 45 H 9.229151 9.525483 2.744169 10.600330 10.868298 46 H 7.384940 6.650383 2.668780 8.634356 8.002557 47 H 11.240528 11.164839 4.653911 12.608442 12.543367 48 H 9.804639 8.857512 4.628133 11.028448 10.178962 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039600 8.845012 0.000000 24 C 7.829657 2.537068 9.800787 0.000000 25 C 2.089270 7.654273 5.589882 7.957350 0.000000 26 C 8.832662 3.023195 11.093401 1.402932 9.030872 27 C 8.048000 3.775624 9.772357 1.402361 7.829785 28 C 9.883717 4.406604 12.200200 2.424394 9.869753 29 C 9.186459 4.956929 11.007036 2.425275 8.778967 30 C 10.048945 5.215254 12.166255 2.801318 9.758993 31 C 11.281064 6.619915 13.437595 4.229629 10.842831 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201052 3.814155 6.125388 4.663106 3.870510 34 H 2.644231 4.596516 5.107454 6.057409 4.134354 35 H 6.395109 4.866671 5.723218 4.890113 6.515689 36 H 6.130184 5.780591 4.312059 6.390241 6.560777 37 H 6.992296 4.638649 5.929242 5.349204 7.579695 38 H 3.676265 5.656383 5.115772 5.627229 3.138912 39 H 4.673746 7.271877 3.372220 7.420032 4.258734 40 H 5.013411 8.508992 2.162167 9.982610 6.291857 41 H 5.752754 9.428334 2.144646 9.837152 5.505423 42 H 1.081205 6.933271 5.137668 8.217586 3.149054 43 H 7.602554 1.080620 9.816409 2.947109 8.460659 44 H 3.135041 8.473520 6.176475 8.521531 1.081467 45 H 8.943856 2.725096 11.329525 2.165031 9.367191 46 H 7.484478 4.041591 8.876830 2.146438 7.167172 47 H 10.711801 5.065639 13.185142 3.407463 10.755980 48 H 9.547007 5.899341 11.167878 3.408633 8.921607 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137019 8.074143 7.515975 8.388973 33 H 5.702515 5.026056 6.817219 6.260397 7.062942 34 H 7.053629 6.556047 8.283122 7.862536 8.645915 35 H 6.244962 4.653510 7.180727 5.842696 7.012844 36 H 7.699546 6.337429 8.754578 7.578584 8.706211 37 H 6.537530 5.502344 7.626161 6.755791 7.725557 38 H 6.922917 5.327653 7.787140 6.403581 7.564807 39 H 8.795930 7.039962 9.685876 8.116401 9.387827 40 H 11.140769 10.254030 12.380401 11.585562 12.589359 41 H 11.208729 9.502864 12.145384 10.583469 11.865330 42 H 9.153949 8.592608 10.284727 9.786802 10.578081 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592711 8.247110 10.320207 9.076906 10.086921 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383290 3.255799 0.000000 34 H 10.010163 2.600611 1.779354 0.000000 35 H 8.253072 3.058782 4.262410 4.742005 0.000000 36 H 9.983788 2.497201 4.715112 4.522252 1.776199 37 H 9.031795 2.474098 4.856210 4.871228 1.774236 38 H 8.735674 4.031688 2.595636 3.460936 3.485600 39 H 10.538133 4.316434 4.524815 4.583168 3.536987 40 H 13.947931 4.492468 6.144169 4.647935 6.436407 41 H 13.011158 5.802991 6.595908 6.117646 5.550405 42 H 11.856052 4.892685 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653831 5.377280 5.923116 44 H 11.074985 6.955243 4.764893 5.186570 7.110788 45 H 4.579412 6.841222 5.856276 7.034247 6.728344 46 H 4.595253 5.568599 4.593286 6.087328 3.763445 47 H 2.674679 8.952490 7.678740 9.101118 8.210801 48 H 2.674657 8.044197 6.785297 8.413023 6.041923 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162435 4.703820 2.407403 0.000000 40 H 4.931199 6.133245 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394146 7.165919 4.506787 5.344413 4.653164 43 H 6.815876 5.598961 6.650972 8.332526 9.348860 44 H 7.244245 8.325867 3.662454 4.640434 7.107586 45 H 8.027121 6.782333 7.417428 9.289696 11.168845 46 H 5.484294 4.851014 4.469588 6.040022 9.508681 47 H 9.750153 8.557815 8.798259 10.735750 13.276484 48 H 7.809719 7.143699 6.524906 8.104726 11.935986 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473569 7.597252 0.000000 44 H 5.767288 4.166342 9.282203 0.000000 45 H 11.639318 9.143357 2.246277 10.010422 0.000000 46 H 8.494864 8.088743 4.796007 7.561295 4.296996 47 H 13.190804 11.066187 4.697557 11.211920 2.451821 48 H 10.536360 10.233390 6.345079 9.105703 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760337 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866683772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2302 1071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2394 718. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000002894 -0.000001937 2 9 0.000000310 -0.000002229 -0.000000704 3 9 -0.000000121 0.000001166 -0.000000193 4 8 -0.000000202 0.000001357 0.000000568 5 7 -0.000000017 -0.000000964 0.000002651 6 7 0.000000088 -0.000000161 -0.000001276 7 7 -0.000000280 0.000000288 0.000003505 8 7 -0.000000161 -0.000001097 0.000004860 9 7 -0.000000299 0.000002464 -0.000000017 10 6 0.000000008 0.000000042 0.000000053 11 6 0.000000143 -0.000000368 -0.000001576 12 6 0.000000073 -0.000001295 0.000001224 13 6 -0.000000018 0.000000321 0.000000036 14 6 0.000000033 0.000001010 -0.000002638 15 6 0.000000198 -0.000000982 -0.000001529 16 6 0.000000126 -0.000000807 -0.000000372 17 6 -0.000000242 0.000001767 0.000000294 18 6 0.000000221 -0.000001063 -0.000001334 19 6 0.000000067 -0.000000559 -0.000000486 20 6 -0.000000267 0.000002067 0.000000261 21 6 0.000000000 -0.000001847 0.000003562 22 6 0.000000396 -0.000002553 -0.000001706 23 6 -0.000000091 0.000000894 -0.000000117 24 6 0.000000106 -0.000000319 -0.000001065 25 6 -0.000000233 0.000000101 0.000004712 26 6 0.000000192 -0.000001134 -0.000001182 27 6 -0.000000105 0.000001232 -0.000000672 28 6 0.000000102 -0.000000412 -0.000000944 29 6 -0.000000167 0.000001969 -0.000000421 30 6 -0.000000129 0.000001124 -0.000000513 31 6 -0.000000205 0.000001871 -0.000000259 32 1 0.000000253 -0.000001291 -0.000001971 33 1 0.000000093 -0.000001407 0.000001333 34 1 0.000000230 -0.000002382 0.000000814 35 1 -0.000000099 0.000001923 -0.000002250 36 1 -0.000000018 0.000001430 -0.000002692 37 1 0.000000144 0.000000674 -0.000003799 38 1 -0.000000266 0.000001379 0.000001688 39 1 -0.000000348 0.000002667 0.000000602 40 1 0.000000226 -0.000001475 -0.000000756 41 1 -0.000000401 0.000003198 0.000000508 42 1 0.000000158 -0.000002906 0.000003163 43 1 0.000000521 -0.000003464 -0.000001843 44 1 -0.000000457 0.000001033 0.000005625 45 1 0.000000349 -0.000002342 -0.000001468 46 1 -0.000000195 0.000001877 -0.000000624 47 1 0.000000185 -0.000001069 -0.000000990 48 1 -0.000000367 0.000003165 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000010 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 74 130 DE= -1.46D-11 DEPred=-7.99D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00050 0.00217 0.00294 0.00354 0.00464 Eigenvalues --- 0.00579 0.00994 0.01240 0.01482 0.01537 Eigenvalues --- 0.01648 0.01796 0.01917 0.01964 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02936 0.03248 0.03831 0.04822 Eigenvalues --- 0.04934 0.05008 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05923 0.06481 0.06753 0.07278 Eigenvalues --- 0.07446 0.08198 0.09221 0.09292 0.12308 Eigenvalues --- 0.12850 0.14606 0.15083 0.15886 0.15990 Eigenvalues --- 0.15994 0.16003 0.16008 0.16014 0.16040 Eigenvalues --- 0.16078 0.16221 0.16271 0.16852 0.17067 Eigenvalues --- 0.17886 0.18423 0.20655 0.21513 0.22021 Eigenvalues --- 0.22493 0.22811 0.23336 0.23903 0.24091 Eigenvalues --- 0.24245 0.24552 0.24726 0.25000 0.25010 Eigenvalues --- 0.25085 0.25941 0.26597 0.26804 0.27266 Eigenvalues --- 0.28328 0.29208 0.29488 0.31123 0.31559 Eigenvalues --- 0.32516 0.33398 0.33913 0.34407 0.34507 Eigenvalues --- 0.34535 0.34586 0.34826 0.35377 0.35410 Eigenvalues --- 0.35417 0.35478 0.35495 0.35557 0.35586 Eigenvalues --- 0.35705 0.35959 0.35995 0.36185 0.36591 Eigenvalues --- 0.37318 0.41272 0.42285 0.42626 0.42811 Eigenvalues --- 0.43144 0.44455 0.45270 0.45797 0.46382 Eigenvalues --- 0.46819 0.47208 0.47666 0.47705 0.48032 Eigenvalues --- 0.48719 0.49247 0.50696 0.51441 0.52803 Eigenvalues --- 0.53378 0.55433 0.56389 0.57755 0.61739 Eigenvalues --- 0.63912 0.66645 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.42688253D-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: 0.87191 0.12809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 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0.00209 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 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D87 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11934 0.00000 0.00000 -0.00000 0.00000 -3.11934 D90 0.02250 0.00000 0.00000 -0.00000 0.00000 0.02250 D91 0.02107 0.00000 0.00000 -0.00000 0.00000 0.02107 D92 -3.12028 0.00000 0.00000 -0.00000 0.00000 -3.12028 D93 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 -0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D112 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.925202D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701239 2.561143 2 9 0 -3.564275 -1.136553 1.728032 3 9 0 -6.998698 -1.092970 -1.444081 4 8 0 -0.864834 0.296936 -1.249647 5 7 0 -2.136032 2.031916 0.742846 6 7 0 1.551058 -1.019858 0.226884 7 7 0 -1.834010 2.740201 -0.365495 8 7 0 -3.515846 3.729763 0.760020 9 7 0 8.659853 0.910548 -1.678156 10 6 0 -1.554993 -0.206812 -0.135053 11 6 0 -0.884041 -1.560001 0.255002 12 6 0 -1.434368 0.798748 1.032765 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801519 -2.504270 -0.945458 15 6 0 0.479773 -1.381617 0.865121 16 6 0 -3.962329 -0.899197 0.459714 17 6 0 -3.507837 -0.231894 -1.769788 18 6 0 2.651015 -0.965475 1.052715 19 6 0 -5.296968 -1.122625 0.166485 20 6 0 -4.838915 -0.442218 -2.115264 21 6 0 -3.140282 2.632364 1.397637 22 6 0 2.402193 -1.304157 2.359769 23 6 0 -5.712395 -0.884575 -1.134746 24 6 0 3.947891 -0.566656 0.487972 25 6 0 -2.691339 3.746105 -0.312065 26 6 0 5.110706 -0.517407 1.271334 27 6 0 4.034019 -0.224352 -0.869240 28 6 0 6.322853 -0.138549 0.720275 29 6 0 5.241306 0.156022 -1.432125 30 6 0 6.395153 0.201120 -0.638444 31 6 0 7.643582 0.592223 -1.211626 32 1 0 -1.525265 -2.012115 1.017891 33 1 0 -0.377237 1.029858 1.187196 34 1 0 -1.850603 0.392114 1.954383 35 1 0 -0.146630 -2.086565 -1.711572 36 1 0 -1.792515 -2.664861 -1.377628 37 1 0 -0.401235 -3.472214 -0.633118 38 1 0 -1.066725 1.250780 -1.305419 39 1 0 -2.801721 0.106018 -2.519872 40 1 0 -5.983993 -1.469818 0.928914 41 1 0 -5.197446 -0.269361 -3.123677 42 1 0 -3.552947 2.246178 2.319359 43 1 0 3.084808 -1.343942 3.196545 44 1 0 -2.712753 4.514238 -1.073041 45 1 0 5.075780 -0.778046 2.323875 46 1 0 3.135959 -0.261090 -1.475339 47 1 0 7.215834 -0.104327 1.335089 48 1 0 5.296876 0.418990 -2.483142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596155 4.267136 6.292371 0.000000 5 N 5.057234 3.612433 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122600 4.813957 7 N 5.913721 4.733487 6.521545 2.773188 1.349557 8 N 7.137427 4.961898 6.344058 4.780265 2.187891 9 N 9.346041 12.853873 15.787942 9.554047 11.120695 10 C 3.849520 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655161 2.960624 6.377706 2.405325 1.448133 13 C 5.008273 2.369542 4.135255 2.417592 2.906509 14 C 3.917954 4.080567 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016249 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465105 17 C 6.249056 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254210 9.968310 4.388137 5.656517 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133879 4.647119 21 C 5.939130 3.807056 6.069667 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124925 5.859976 23 C 7.489831 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635128 11.128237 5.189166 6.620549 25 C 7.055226 5.363243 6.576583 4.013969 2.087977 26 C 4.698415 8.709031 12.423462 6.536481 7.700231 27 C 4.972846 8.081585 11.081777 4.941175 6.764547 28 C 6.072905 9.988338 13.529933 7.465460 8.732936 29 C 6.289797 9.444343 12.303569 6.110491 7.916729 30 C 6.761410 10.323749 13.480318 7.286300 8.834076 31 C 8.185730 11.715217 14.740769 8.513623 10.076385 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258644 3.891408 7.434633 2.590971 2.072421 34 H 3.393646 2.307538 6.344913 3.353597 2.058699 35 H 4.382887 4.941022 6.928897 2.531851 5.190740 36 H 4.786461 3.888443 5.438713 3.106319 5.164701 37 H 3.829688 4.586411 7.060098 3.847275 5.932811 38 H 5.193033 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846759 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351489 5.192143 2.596899 4.754388 5.442255 42 H 5.844789 3.434045 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169342 6.683878 44 H 7.989659 6.364161 7.067374 4.607779 3.129213 45 H 4.428913 8.667993 12.652655 7.015450 7.899732 46 H 4.904782 7.478045 10.168789 4.045822 6.162152 47 H 6.771400 10.836542 14.517373 8.493472 9.611018 48 H 7.113952 9.933464 12.431686 6.285148 8.261759 6 7 8 9 10 6 N 0.000000 7 N 5.093884 0.000000 8 N 6.965390 2.252685 0.000000 9 N 7.608588 10.732748 12.733433 0.000000 10 C 3.231037 2.969148 4.488065 10.390994 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587414 2.425713 3.605245 10.452506 1.545800 13 C 4.669501 3.409313 4.386259 11.830012 1.533406 14 C 3.018689 5.376512 7.009950 10.085405 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519621 4.296037 4.660129 12.929236 2.574570 17 C 5.495454 3.688779 4.700502 12.221549 2.546878 18 C 1.376538 5.988222 7.756359 6.861724 4.435861 19 C 6.849064 5.215027 5.202918 14.224252 3.864196 20 C 6.830160 4.713697 5.236716 13.573422 3.841978 21 C 6.059543 2.196954 1.323589 12.315370 3.594885 22 C 2.313969 6.459823 7.932386 7.769689 4.804959 23 C 7.391217 5.364011 5.450420 14.494111 4.329288 24 C 2.453236 6.715214 8.616299 5.392293 5.549720 25 C 6.403344 1.322766 1.352570 11.779480 4.116815 26 C 3.743584 7.843488 9.628982 4.830630 6.819526 27 C 2.828323 6.593640 8.676979 4.831220 5.637056 28 C 4.877517 8.717828 10.571917 3.509223 7.924438 29 C 4.213423 7.607613 9.709008 3.509459 6.928473 30 C 5.069993 8.616296 10.612960 2.590976 7.976505 31 C 6.464283 9.754717 11.758588 1.162664 9.295766 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973526 2.730991 4.162071 9.481217 2.159816 34 H 4.068073 3.300852 3.916560 11.132556 2.193591 35 H 2.788839 5.287424 7.161708 9.302577 2.828847 36 H 4.057090 5.499167 6.959212 11.051057 2.764492 37 H 3.250400 6.381111 7.969323 10.119488 3.498868 38 H 3.789002 1.921083 4.050876 9.739662 1.932029 39 H 5.268677 3.537899 4.939554 11.520566 2.709161 40 H 7.581050 6.051621 5.758118 15.063373 4.726864 41 H 7.571777 5.289399 5.822704 13.982362 4.712032 42 H 6.410641 3.226026 2.152659 12.919618 4.004138 43 H 3.358020 7.318683 8.674547 7.741225 5.824119 44 H 7.106062 2.102384 2.149528 11.945247 4.950610 45 H 4.108467 8.207068 9.827615 5.631446 7.095054 46 H 2.446468 5.911015 8.072809 5.650423 4.878970 47 H 5.844313 9.637582 11.410517 3.492106 8.893775 48 H 4.842074 7.792432 9.957078 3.492742 7.270026 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450082 5.905615 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571909 6.187062 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579412 7.045113 5.325971 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680357 8.326398 6.619380 4.728362 27 C 5.218734 5.879422 7.078527 5.346612 4.120672 28 C 7.360457 7.819888 9.434201 7.689472 5.975600 29 C 6.581110 7.145166 8.348394 6.620403 5.505804 30 C 7.542311 8.028169 9.449015 7.694509 6.305354 31 C 8.916469 9.353561 10.749552 8.998824 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762053 3.869206 2.130365 3.645983 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615918 43 H 4.944806 5.449404 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821676 8.582005 6.943416 4.859582 46 H 4.565265 5.319937 6.249226 4.562495 3.713309 47 H 8.300213 8.702467 10.410430 8.674016 6.872180 48 H 7.043974 7.603648 8.609311 6.935441 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286217 6.826605 4.501886 4.967784 22 C 6.654423 7.289132 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917258 7.797271 1.469653 9.267140 9.165167 25 C 4.877488 4.314638 7.252748 5.542819 5.040402 26 C 9.117262 9.143808 2.509709 10.483638 10.510454 27 C 8.134071 7.595435 2.481104 9.431169 8.962644 28 C 10.316562 10.141578 3.778455 11.674560 11.520311 29 C 9.455128 8.764245 3.760558 10.735256 10.121039 30 C 10.473494 9.976806 4.270777 11.794317 11.348972 31 C 11.820105 11.195752 5.699069 13.126223 12.557840 32 H 2.736682 3.856284 4.305576 3.967597 4.823019 33 H 4.135622 4.487363 3.629014 5.466149 5.742806 34 H 2.891523 4.123744 4.787548 4.167547 5.117436 35 H 4.547954 3.839389 4.089614 5.566172 4.988425 36 H 3.346863 3.002573 5.342231 4.128434 3.842499 37 H 4.527261 4.630623 4.294415 5.488910 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676854 4.781631 7.099876 4.361801 5.342945 43 H 7.572990 8.328510 2.219779 8.915403 9.581952 44 H 5.763337 4.862446 7.957142 6.323671 5.493018 45 H 9.229149 9.525483 2.744169 10.600329 10.868298 46 H 7.384938 6.650382 2.668780 8.634355 8.002558 47 H 11.240526 11.164840 4.653911 12.608441 12.543367 48 H 9.804637 8.857511 4.628133 11.028447 10.178962 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039602 8.845011 0.000000 24 C 7.829650 2.537068 9.800786 0.000000 25 C 2.089270 7.654275 5.589881 7.957346 0.000000 26 C 8.832656 3.023195 11.093401 1.402932 9.030869 27 C 8.047990 3.775624 9.772357 1.402361 7.829777 28 C 9.883709 4.406604 12.200199 2.424394 9.869748 29 C 9.186448 4.956929 11.007036 2.425275 8.778957 30 C 10.048935 5.215254 12.166255 2.801318 9.758985 31 C 11.281053 6.619915 13.437595 4.229629 10.842822 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814156 6.125388 4.663101 3.870511 34 H 2.644231 4.596515 5.107455 6.057404 4.134354 35 H 6.395110 4.866671 5.723220 4.890115 6.515689 36 H 6.130185 5.780591 4.312061 6.390242 6.560777 37 H 6.992297 4.638648 5.929243 5.349207 7.579695 38 H 3.676265 5.656386 5.115771 5.627228 3.138913 39 H 4.673749 7.271878 3.372220 7.420032 4.258736 40 H 5.013412 8.508990 2.162167 9.982608 6.291856 41 H 5.752757 9.428335 2.144646 9.837153 5.505424 42 H 1.081205 6.933269 5.137672 8.217578 3.149054 43 H 7.602554 1.080620 9.816408 2.947109 8.460662 44 H 3.135041 8.473523 6.176474 8.521528 1.081467 45 H 8.943852 2.725096 11.329524 2.165031 9.367191 46 H 7.484468 4.041591 8.876830 2.146438 7.167163 47 H 10.711793 5.065639 13.185142 3.407463 10.755976 48 H 9.546995 5.899341 11.167878 3.408633 8.921595 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137019 8.074143 7.515975 8.388974 33 H 5.702511 5.026047 6.817214 6.260388 7.062934 34 H 7.053624 6.556040 8.283116 7.862528 8.645908 35 H 6.244963 4.653513 7.180729 5.842700 7.012847 36 H 7.699547 6.337432 8.754579 7.578588 8.706213 37 H 6.537531 5.502349 7.626163 6.755796 7.725562 38 H 6.922918 5.327649 7.787139 6.403577 7.564804 39 H 8.795931 7.039962 9.685877 8.116401 9.387827 40 H 11.140767 10.254029 12.380399 11.585560 12.589357 41 H 11.208730 9.502865 12.145385 10.583470 11.865331 42 H 9.153942 8.592598 10.284718 9.786791 10.578070 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592709 8.247103 10.320203 9.076896 10.086913 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383281 3.255800 0.000000 34 H 10.010155 2.600612 1.779354 0.000000 35 H 8.253075 3.058782 4.262409 4.742005 0.000000 36 H 9.983791 2.497201 4.715112 4.522253 1.776199 37 H 9.031799 2.474098 4.856209 4.871228 1.774236 38 H 8.735670 4.031688 2.595636 3.460936 3.485599 39 H 10.538133 4.316432 4.524815 4.583169 3.536986 40 H 13.947929 4.492467 6.144168 4.647934 6.436409 41 H 13.011159 5.802989 6.595908 6.117647 5.550406 42 H 11.856040 4.892686 3.584182 2.543371 6.828182 43 H 6.630470 5.142544 4.653833 5.377280 5.923115 44 H 11.074976 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841222 5.856274 7.034243 6.728345 46 H 4.595253 5.568599 4.593276 6.087321 3.763450 47 H 2.674679 8.952490 7.678735 9.101113 8.210803 48 H 2.674657 8.044198 6.785286 8.413015 6.041927 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162434 4.703819 2.407403 0.000000 40 H 4.931202 6.133247 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394149 7.165920 4.506788 5.344416 4.653165 43 H 6.815876 5.598960 6.650976 8.332528 9.348858 44 H 7.244244 8.325867 3.662454 4.640435 7.107584 45 H 8.027121 6.782333 7.417430 9.289697 11.168843 46 H 5.484298 4.851020 4.469583 6.040022 9.508680 47 H 9.750155 8.557817 8.798259 10.735752 13.276482 48 H 7.809723 7.143706 6.524900 8.104725 11.935985 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473569 7.597250 0.000000 44 H 5.767289 4.166342 9.282206 0.000000 45 H 11.639319 9.143352 2.246277 10.010423 0.000000 46 H 8.494864 8.088732 4.796007 7.561285 4.296996 47 H 13.190805 11.066178 4.697557 11.211917 2.451821 48 H 10.536361 10.233377 6.345079 9.105691 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3867790963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3111 1660. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 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 0.000000479 -0.000002875 -0.000001944 2 9 0.000000316 -0.000002236 -0.000000682 3 9 -0.000000057 0.000001170 -0.000000174 4 8 -0.000000205 0.000001350 0.000000565 5 7 0.000000080 -0.000000955 0.000002509 6 7 0.000000126 -0.000000181 -0.000001313 7 7 -0.000000337 0.000000337 0.000003581 8 7 -0.000000253 -0.000001006 0.000004821 9 7 -0.000000314 0.000002454 -0.000000018 10 6 0.000000071 0.000000074 0.000000059 11 6 0.000000153 -0.000000391 -0.000001563 12 6 0.000000052 -0.000001256 0.000001240 13 6 0.000000046 0.000000332 0.000000016 14 6 0.000000042 0.000000992 -0.000002647 15 6 0.000000169 -0.000000988 -0.000001485 16 6 0.000000012 -0.000000858 -0.000000292 17 6 -0.000000328 0.000001783 0.000000182 18 6 0.000000207 -0.000001047 -0.000001282 19 6 0.000000061 -0.000000557 -0.000000524 20 6 -0.000000306 0.000002049 0.000000323 21 6 -0.000000013 -0.000001915 0.000003634 22 6 0.000000385 -0.000002553 -0.000001726 23 6 -0.000000080 0.000000907 -0.000000166 24 6 0.000000089 -0.000000316 -0.000001070 25 6 -0.000000109 -0.000000004 0.000004685 26 6 0.000000200 -0.000001129 -0.000001166 27 6 -0.000000100 0.000001239 -0.000000708 28 6 0.000000103 -0.000000432 -0.000000865 29 6 -0.000000231 0.000001952 -0.000000445 30 6 -0.000000153 0.000001116 -0.000000518 31 6 -0.000000113 0.000001900 -0.000000288 32 1 0.000000252 -0.000001284 -0.000001972 33 1 0.000000086 -0.000001411 0.000001332 34 1 0.000000226 -0.000002397 0.000000826 35 1 -0.000000093 0.000001931 -0.000002257 36 1 -0.000000027 0.000001434 -0.000002693 37 1 0.000000138 0.000000680 -0.000003796 38 1 -0.000000261 0.000001395 0.000001685 39 1 -0.000000330 0.000002677 0.000000618 40 1 0.000000232 -0.000001479 -0.000000760 41 1 -0.000000391 0.000003200 0.000000521 42 1 0.000000131 -0.000002915 0.000003193 43 1 0.000000501 -0.000003461 -0.000001863 44 1 -0.000000465 0.000001041 0.000005635 45 1 0.000000371 -0.000002330 -0.000001468 46 1 -0.000000187 0.000001864 -0.000000616 47 1 0.000000191 -0.000001061 -0.000000987 48 1 -0.000000362 0.000003159 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000028 Search for a local minimum. Step number 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 74 131 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00050 0.00223 0.00307 0.00354 0.00465 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01536 Eigenvalues --- 0.01648 0.01797 0.01917 0.01965 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02936 0.03247 0.03831 0.04820 Eigenvalues --- 0.04935 0.05008 0.05458 0.05590 0.05640 Eigenvalues --- 0.05736 0.05923 0.06487 0.06753 0.07278 Eigenvalues --- 0.07446 0.08198 0.09217 0.09293 0.12309 Eigenvalues --- 0.12845 0.14605 0.15077 0.15874 0.15990 Eigenvalues --- 0.15994 0.16003 0.16008 0.16015 0.16039 Eigenvalues --- 0.16077 0.16210 0.16271 0.16840 0.17065 Eigenvalues --- 0.17885 0.18422 0.20648 0.21513 0.22022 Eigenvalues --- 0.22493 0.22811 0.23336 0.23901 0.24093 Eigenvalues --- 0.24246 0.24542 0.24717 0.24999 0.25010 Eigenvalues --- 0.25085 0.25942 0.26599 0.26802 0.27266 Eigenvalues --- 0.28323 0.29207 0.29486 0.31108 0.31551 Eigenvalues --- 0.32516 0.33391 0.33916 0.34406 0.34506 Eigenvalues --- 0.34535 0.34583 0.34826 0.35377 0.35410 Eigenvalues --- 0.35416 0.35478 0.35495 0.35557 0.35586 Eigenvalues --- 0.35702 0.35959 0.35996 0.36182 0.36590 Eigenvalues --- 0.37279 0.41247 0.42276 0.42622 0.42788 Eigenvalues --- 0.43143 0.44407 0.45263 0.45798 0.46375 Eigenvalues --- 0.46821 0.47211 0.47667 0.47704 0.48035 Eigenvalues --- 0.48697 0.49229 0.50696 0.51351 0.52820 Eigenvalues --- 0.53380 0.55395 0.56392 0.57749 0.61711 Eigenvalues --- 0.63893 0.66561 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.62169238D-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= 5.00787770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 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2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 -0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 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0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.894502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701220 2.561141 2 9 0 -3.564276 -1.136578 1.728023 3 9 0 -6.998694 -1.092972 -1.444096 4 8 0 -0.864836 0.296955 -1.249638 5 7 0 -2.136046 2.031914 0.742867 6 7 0 1.551062 -1.019856 0.226878 7 7 0 -1.834020 2.740210 -0.365466 8 7 0 -3.515866 3.729755 0.760049 9 7 0 8.659870 0.910502 -1.678167 10 6 0 -1.554996 -0.206805 -0.135049 11 6 0 -0.884037 -1.559995 0.254996 12 6 0 -1.434378 0.798745 1.032778 13 6 0 -3.029968 -0.450539 -0.476200 14 6 0 -0.801512 -2.504254 -0.945472 15 6 0 0.479775 -1.381609 0.865116 16 6 0 -3.962330 -0.899208 0.459706 17 6 0 -3.507837 -0.231878 -1.769787 18 6 0 2.651017 -0.965466 1.052711 19 6 0 -5.296967 -1.122639 0.166472 20 6 0 -4.838913 -0.442203 -2.115268 21 6 0 -3.140301 2.632352 1.397658 22 6 0 2.402193 -1.304140 2.359766 23 6 0 -5.712393 -0.884575 -1.134757 24 6 0 3.947896 -0.566654 0.487967 25 6 0 -2.691353 3.746110 -0.312032 26 6 0 5.110697 -0.517346 1.271344 27 6 0 4.034039 -0.224418 -0.869262 28 6 0 6.322848 -0.138500 0.720284 29 6 0 5.241329 0.155943 -1.432148 30 6 0 6.395164 0.201098 -0.638452 31 6 0 7.643596 0.592187 -1.211635 32 1 0 -1.525260 -2.012118 1.017881 33 1 0 -0.377249 1.029858 1.187215 34 1 0 -1.850615 0.392102 1.954391 35 1 0 -0.146624 -2.086541 -1.711582 36 1 0 -1.792508 -2.664844 -1.377644 37 1 0 -0.401227 -3.472200 -0.633139 38 1 0 -1.066728 1.250799 -1.305400 39 1 0 -2.801721 0.106046 -2.519866 40 1 0 -5.983992 -1.469844 0.928896 41 1 0 -5.197443 -0.269336 -3.123679 42 1 0 -3.552971 2.246156 2.319374 43 1 0 3.084807 -1.343924 3.196543 44 1 0 -2.712766 4.514249 -1.073001 45 1 0 5.075758 -0.777926 2.323900 46 1 0 3.135989 -0.261201 -1.475372 47 1 0 7.215818 -0.104232 1.335110 48 1 0 5.296912 0.418856 -2.483179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744388 4.675410 0.000000 4 O 4.596145 4.267137 6.292371 0.000000 5 N 5.057218 3.612439 6.180054 2.931916 0.000000 6 N 2.560017 5.332330 8.711822 3.122603 4.813970 7 N 5.913702 4.733494 6.521548 2.773188 1.349557 8 N 7.137411 4.961906 6.344056 4.780264 2.187891 9 N 9.346041 12.853887 15.787949 9.554061 11.120735 10 C 3.849512 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087518 6.363494 2.390095 3.835016 12 C 3.655146 2.960626 6.377704 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906509 14 C 3.917961 4.080561 6.375375 2.818386 5.020785 15 C 1.747005 4.142343 7.832195 3.016246 4.302279 16 C 5.222210 1.350340 3.589083 3.734586 3.465107 17 C 6.249053 3.613356 3.610214 2.745119 3.649657 18 C 2.535363 6.254214 9.968311 4.388135 5.656523 19 C 6.530156 2.332563 2.343221 4.864607 4.502761 20 C 7.395756 4.108252 2.353429 4.133880 4.647115 21 C 5.939115 3.807063 6.069662 4.199999 1.340823 22 C 1.710497 6.002161 10.143503 5.124917 5.859968 23 C 7.489831 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635135 11.128239 5.189169 6.620564 25 C 7.055207 5.363250 6.576585 4.013968 2.087977 26 C 4.698414 8.709028 12.423459 6.536469 7.700214 27 C 4.972847 8.081604 11.081788 4.941203 6.764609 28 C 6.072905 9.988339 13.529932 7.465454 8.732931 29 C 6.289798 9.444362 12.303581 6.110519 7.916793 30 C 6.761411 10.323760 13.480323 7.286311 8.834108 31 C 8.185730 11.715230 14.740776 8.513637 10.076422 32 H 2.767327 2.329905 6.071626 3.302971 4.099132 33 H 3.258624 3.891409 7.434631 2.590972 2.072420 34 H 3.393634 2.307540 6.344909 3.353597 2.058699 35 H 4.382892 4.941018 6.928896 2.531852 5.190741 36 H 4.786468 3.888435 5.438711 3.106319 5.164699 37 H 3.829703 4.586403 7.060096 3.847276 5.932811 38 H 5.193018 4.597713 6.379712 0.976569 2.439053 39 H 6.457725 4.491120 4.495499 2.324102 3.846754 40 H 6.933487 2.569960 2.608206 5.837238 5.206112 41 H 8.351488 5.192144 2.596899 4.754389 5.442250 42 H 5.844777 3.434052 6.098073 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169334 6.683869 44 H 7.989639 6.364169 7.067377 4.607778 3.129213 45 H 4.428912 8.667981 12.652646 7.015426 7.899682 46 H 4.904784 7.478073 10.168807 4.045873 6.162248 47 H 6.771399 10.836538 14.517367 8.493458 9.610995 48 H 7.113952 9.933491 12.431703 6.285190 8.261851 6 7 8 9 10 6 N 0.000000 7 N 5.093893 0.000000 8 N 6.965403 2.252685 0.000000 9 N 7.608589 10.732788 12.733485 0.000000 10 C 3.231043 2.969149 4.488064 10.391009 0.000000 11 C 2.494444 4.447381 5.929845 10.046225 1.559949 12 C 3.587427 2.425713 3.605245 10.452538 1.545800 13 C 4.669505 3.409316 4.386259 11.830024 1.533406 14 C 3.018683 5.376512 7.009950 10.085393 2.550058 15 C 1.298410 4.884401 6.488624 8.867695 2.553583 16 C 5.519624 4.296042 4.660133 12.929249 2.574570 17 C 5.495456 3.688778 4.700497 12.221559 2.546878 18 C 1.376538 5.988223 7.756365 6.861725 4.435863 19 C 6.849067 5.215032 5.202920 14.224263 3.864197 20 C 6.830162 4.713697 5.236710 13.573430 3.841978 21 C 6.059557 2.196954 1.323589 12.315417 3.594885 22 C 2.313969 6.459811 7.932378 7.769689 4.804955 23 C 7.391219 5.364014 5.450418 14.494120 4.329288 24 C 2.453237 6.715225 8.616316 5.392294 5.549726 25 C 6.403354 1.322766 1.352570 11.779527 4.116815 26 C 3.743585 7.843463 9.628961 4.830631 6.819519 27 C 2.828324 6.593705 8.677051 4.831220 5.637081 28 C 4.877518 8.717816 10.571910 3.509223 7.924436 29 C 4.213424 7.607681 9.709085 3.509459 6.928498 30 C 5.069994 8.616326 10.612999 2.590976 7.976518 31 C 6.464284 9.754753 11.758634 1.162664 9.295780 32 H 3.327766 4.959193 6.082606 10.933767 2.142261 33 H 2.973543 2.730989 4.162071 9.481254 2.159816 34 H 4.068087 3.300852 3.916560 11.132588 2.193591 35 H 2.788832 5.287425 7.161708 9.302565 2.828847 36 H 4.057085 5.499167 6.959209 11.051046 2.764491 37 H 3.250393 6.381111 7.969323 10.119468 3.498868 38 H 3.789007 1.921083 4.050874 9.739685 1.932029 39 H 5.268679 3.537896 4.939546 11.520575 2.709161 40 H 7.581053 6.051627 5.758123 15.063383 4.726865 41 H 7.571779 5.289397 5.822695 13.982369 4.712032 42 H 6.410657 3.226026 2.152659 12.919666 4.004137 43 H 3.358020 7.318669 8.674538 7.741225 5.824115 44 H 7.106071 2.102384 2.149528 11.945295 4.950611 45 H 4.108469 8.207010 9.827555 5.631446 7.095034 46 H 2.446468 5.911121 8.072919 5.650422 4.879013 47 H 5.844314 9.637550 11.410486 3.492107 8.893765 48 H 4.842075 7.792533 9.957190 3.492742 7.270062 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523997 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813327 4.486576 17 C 3.570430 3.635352 1.396259 3.628689 4.915857 18 C 3.672386 4.450088 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832639 5.824596 20 C 4.744329 4.800105 2.441085 4.681996 6.168762 21 C 4.896139 2.530894 3.609395 6.111048 5.431431 22 C 3.910861 4.571904 6.187060 4.756953 2.436324 23 C 5.069578 5.082635 2.795977 5.174547 6.526061 24 C 4.938479 5.579427 7.045118 5.325966 3.582492 25 C 5.634062 3.474976 4.213487 6.560472 6.142901 26 C 6.169030 6.680346 8.326392 6.619388 4.728363 27 C 5.218735 5.879473 7.078547 5.346589 4.120673 28 C 7.360458 7.819887 9.434199 7.689476 5.975600 29 C 6.581111 7.145217 8.348414 6.620380 5.505805 30 C 7.542312 8.028195 9.449025 7.694500 6.305355 31 C 8.916470 9.353591 10.749564 8.998814 7.715510 32 H 1.094338 2.812371 2.633430 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762770 1.089947 2.829963 4.230686 3.124627 35 H 2.165285 4.185057 3.537845 1.091004 2.743844 36 H 2.170604 4.234954 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718731 38 H 3.220058 2.409688 2.726983 3.781575 3.745982 39 H 3.762055 3.869203 2.130365 3.645987 4.943626 40 H 5.145076 5.084907 3.426300 5.607259 6.464684 41 H 5.629096 5.707678 3.426358 5.391072 7.026980 42 H 5.086417 2.870324 3.919302 6.387185 5.615922 43 H 4.944806 5.449398 7.188717 5.797079 3.496164 44 H 6.481070 4.457976 5.010580 7.275201 6.979238 45 H 6.356977 6.821639 8.581989 6.943437 4.859583 46 H 4.565266 5.320014 6.249258 4.562456 3.713310 47 H 8.300214 8.702451 10.410423 8.674027 6.872180 48 H 7.043975 7.603718 8.609340 6.935409 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814406 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745317 4.286211 6.826613 4.501886 4.967778 22 C 6.654423 7.289130 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645124 1.386525 1.385663 24 C 7.917263 7.797274 1.469653 9.267144 9.165170 25 C 4.877493 4.314636 7.252750 5.542824 5.040400 26 C 9.117258 9.143802 2.509709 10.483635 10.510449 27 C 8.134089 7.595452 2.481104 9.431183 8.962658 28 C 10.316562 10.141575 3.778455 11.674560 11.520309 29 C 9.455146 8.764263 3.760558 10.735271 10.121053 30 C 10.473504 9.976814 4.270777 11.794325 11.348978 31 C 11.820117 11.195761 5.699070 13.126233 12.557848 32 H 2.736683 3.856288 4.305575 3.967599 4.823023 33 H 4.135622 4.487362 3.629022 5.466149 5.742805 34 H 2.891522 4.123741 4.787558 4.167545 5.117432 35 H 4.547952 3.839390 4.089611 5.566169 4.988426 36 H 3.346857 3.002575 5.342230 4.128429 3.842501 37 H 4.527256 4.630624 4.294414 5.488906 5.574106 38 H 4.015301 2.893613 4.928908 5.068978 4.213256 39 H 3.351925 1.084164 6.606344 3.866825 2.148123 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842252 2.165455 8.917688 3.400460 1.084122 42 H 3.676854 4.781624 7.099888 4.361798 5.342936 43 H 7.572990 8.328507 2.219779 8.915404 9.581951 44 H 5.763343 4.862445 7.957141 6.323678 5.493017 45 H 9.229137 9.525469 2.744169 10.600319 10.868286 46 H 7.384965 6.650411 2.668780 8.634378 8.002581 47 H 11.240521 11.164831 4.653911 12.608436 12.543360 48 H 9.804663 8.857538 4.628134 11.028469 10.178985 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039598 8.845012 0.000000 24 C 7.829669 2.537068 9.800789 0.000000 25 C 2.089270 7.654263 5.589883 7.957359 0.000000 26 C 8.832640 3.023194 11.093397 1.402932 9.030843 27 C 8.048057 3.775625 9.772370 1.402361 7.829847 28 C 9.883706 4.406603 12.200197 2.424394 9.869736 29 C 9.186519 4.956930 11.007050 2.425275 8.779033 30 C 10.048972 5.215253 12.166262 2.801318 9.759019 31 C 11.281096 6.619915 13.437603 4.229629 10.842864 32 H 4.931905 4.210318 4.841207 5.685561 6.023755 33 H 3.201051 3.814148 6.125387 4.663119 3.870509 34 H 2.644232 4.596515 5.107452 6.057420 4.134354 35 H 6.395110 4.866673 5.723219 4.890109 6.515689 36 H 6.130182 5.780594 4.312058 6.390238 6.560776 37 H 6.992297 4.638656 5.929242 5.349200 7.579695 38 H 3.676264 5.656374 5.115773 5.627233 3.138912 39 H 4.673741 7.271874 3.372220 7.420034 4.258730 40 H 5.013414 8.508993 2.162167 9.982613 6.291863 41 H 5.752748 9.428334 2.144645 9.837155 5.505420 42 H 1.081205 6.933268 5.137664 8.217600 3.149054 43 H 7.602548 1.080620 9.816409 2.947109 8.460648 44 H 3.135040 8.473509 6.176477 8.521539 1.081467 45 H 8.943800 2.725094 11.329514 2.165031 9.367126 46 H 7.484569 4.041592 8.876850 2.146438 7.167274 47 H 10.711770 5.065637 13.185136 3.407463 10.755940 48 H 9.547095 5.899341 11.167898 3.408633 8.921708 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137017 8.074144 7.515974 8.388973 33 H 5.702497 5.026108 6.817212 6.260448 7.062965 34 H 7.053618 6.556086 8.283119 7.862576 8.645935 35 H 6.244970 4.653488 7.180732 5.842676 7.012837 36 H 7.699554 6.337411 8.754583 7.578567 8.706204 37 H 6.537547 5.502310 7.626171 6.755758 7.725546 38 H 6.922899 5.327692 7.787129 6.403621 7.564821 39 H 8.795922 7.039979 9.685873 8.116420 9.387834 40 H 11.140766 10.254043 12.380400 11.585575 12.589365 41 H 11.208725 9.502878 12.145381 10.583483 11.865336 42 H 9.153931 8.592662 10.284720 9.786859 10.578108 43 H 2.914421 4.322627 4.250860 5.322121 5.296484 44 H 9.592679 8.247173 10.320188 9.076974 10.086947 45 H 1.084895 3.404091 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383316 3.255798 0.000000 34 H 10.010185 2.600611 1.779354 0.000000 35 H 8.253064 3.058782 4.262412 4.742006 0.000000 36 H 9.983780 2.497201 4.715112 4.522251 1.776199 37 H 9.031781 2.474097 4.856211 4.871228 1.774236 38 H 8.735691 4.031688 2.595636 3.460936 3.485601 39 H 10.538142 4.316437 4.524814 4.583166 3.536990 40 H 13.947939 4.492468 6.144168 4.647933 6.436405 41 H 13.011166 5.802994 6.595907 6.117643 5.550408 42 H 11.856085 4.892687 3.584184 2.543372 6.828182 43 H 6.630469 5.142545 4.653823 5.377278 5.923117 44 H 11.075018 6.955245 4.764892 5.186570 7.110788 45 H 4.579412 6.841225 5.856230 7.034213 6.728363 46 H 4.595253 5.568596 4.593369 6.087389 3.763404 47 H 2.674679 8.952492 7.678717 9.101103 8.210812 48 H 2.674658 8.044195 6.785367 8.413078 6.041892 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816798 0.000000 39 H 3.162438 4.703823 2.407402 0.000000 40 H 4.931196 6.133241 6.047599 4.950175 0.000000 41 H 4.514497 6.282104 4.762327 2.498998 4.299214 42 H 6.394145 7.165920 4.506787 5.344408 4.653165 43 H 6.815879 5.598968 6.650964 8.332524 9.348861 44 H 7.244244 8.325867 3.662453 4.640430 7.107593 45 H 8.027140 6.782371 7.417390 9.289680 11.168835 46 H 5.484263 4.850955 4.469660 6.040053 9.508700 47 H 9.750164 8.557837 8.798237 10.735741 13.276479 48 H 7.809692 7.143651 6.524967 8.104754 11.936005 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473568 7.597249 0.000000 44 H 5.767286 4.166342 9.282190 0.000000 45 H 11.639307 9.143306 2.246274 10.010353 0.000000 46 H 8.494886 8.088826 4.796008 7.561400 4.296996 47 H 13.190797 11.066160 4.697555 11.211876 2.451821 48 H 10.536382 10.233472 6.345080 9.105811 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862023072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2825 2643. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002936 -0.000001884 2 9 0.000000282 -0.000002214 -0.000000756 3 9 -0.000000288 0.000001146 -0.000000250 4 8 -0.000000265 0.000001432 0.000000657 5 7 -0.000000137 -0.000001050 0.000002958 6 7 0.000000071 -0.000000121 -0.000001180 7 7 -0.000000267 0.000000191 0.000003547 8 7 -0.000000027 -0.000001283 0.000004859 9 7 -0.000000292 0.000002465 0.000000012 10 6 -0.000000194 -0.000000054 0.000000014 11 6 0.000000109 -0.000000316 -0.000001582 12 6 0.000000111 -0.000001379 0.000001222 13 6 -0.000000137 0.000000260 0.000000125 14 6 0.000000012 0.000001069 -0.000002551 15 6 0.000000196 -0.000001004 -0.000001651 16 6 0.000000437 -0.000000664 -0.000000658 17 6 -0.000000022 0.000001737 0.000000589 18 6 0.000000310 -0.000001059 -0.000001459 19 6 0.000000065 -0.000000582 -0.000000414 20 6 -0.000000118 0.000002134 0.000000099 21 6 0.000000083 -0.000001787 0.000003392 22 6 0.000000364 -0.000002532 -0.000001697 23 6 -0.000000150 0.000000829 0.000000057 24 6 0.000000090 -0.000000325 -0.000001155 25 6 -0.000000440 0.000000453 0.000004639 26 6 0.000000201 -0.000001137 -0.000001225 27 6 -0.000000167 0.000001174 -0.000000421 28 6 0.000000123 -0.000000414 -0.000000967 29 6 -0.000000206 0.000002000 -0.000000489 30 6 -0.000000153 0.000001091 -0.000000370 31 6 -0.000000145 0.000001894 -0.000000357 32 1 0.000000271 -0.000001282 -0.000001985 33 1 0.000000105 -0.000001389 0.000001334 34 1 0.000000250 -0.000002333 0.000000767 35 1 -0.000000105 0.000001902 -0.000002256 36 1 -0.000000000 0.000001410 -0.000002705 37 1 0.000000169 0.000000644 -0.000003815 38 1 -0.000000245 0.000001337 0.000001645 39 1 -0.000000416 0.000002664 0.000000574 40 1 0.000000207 -0.000001474 -0.000000755 41 1 -0.000000426 0.000003200 0.000000472 42 1 0.000000225 -0.000002911 0.000003085 43 1 0.000000525 -0.000003441 -0.000001835 44 1 -0.000000448 0.000001025 0.000005620 45 1 0.000000313 -0.000002363 -0.000001471 46 1 -0.000000185 0.000001883 -0.000000653 47 1 0.000000184 -0.000001069 -0.000001010 48 1 -0.000000343 0.000003176 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 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 0.000000352 RMS 0.000000054 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 74 132 DE= -2.23D-11 DEPred=-5.89D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00050 0.00216 0.00296 0.00354 0.00463 Eigenvalues --- 0.00580 0.00994 0.01239 0.01482 0.01537 Eigenvalues --- 0.01649 0.01797 0.01919 0.01967 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02481 Eigenvalues --- 0.02521 0.02935 0.03247 0.03831 0.04825 Eigenvalues --- 0.04934 0.05008 0.05458 0.05589 0.05639 Eigenvalues --- 0.05735 0.05922 0.06481 0.06754 0.07278 Eigenvalues --- 0.07450 0.08198 0.09215 0.09292 0.12306 Eigenvalues --- 0.12860 0.14604 0.15077 0.15866 0.15989 Eigenvalues --- 0.15994 0.16003 0.16008 0.16013 0.16038 Eigenvalues --- 0.16079 0.16206 0.16271 0.16832 0.17065 Eigenvalues --- 0.17883 0.18421 0.20657 0.21513 0.22014 Eigenvalues --- 0.22492 0.22810 0.23336 0.23902 0.24088 Eigenvalues --- 0.24242 0.24537 0.24725 0.25002 0.25011 Eigenvalues --- 0.25085 0.25942 0.26586 0.26804 0.27265 Eigenvalues --- 0.28327 0.29196 0.29484 0.31102 0.31548 Eigenvalues --- 0.32515 0.33393 0.33900 0.34408 0.34507 Eigenvalues --- 0.34535 0.34582 0.34826 0.35377 0.35410 Eigenvalues --- 0.35417 0.35478 0.35495 0.35557 0.35586 Eigenvalues --- 0.35705 0.35960 0.35994 0.36186 0.36591 Eigenvalues --- 0.37308 0.41249 0.42279 0.42637 0.42803 Eigenvalues --- 0.43147 0.44421 0.45223 0.45797 0.46391 Eigenvalues --- 0.46817 0.47191 0.47667 0.47706 0.48023 Eigenvalues --- 0.48709 0.49257 0.50687 0.51351 0.52810 Eigenvalues --- 0.53366 0.55333 0.56365 0.57747 0.61728 Eigenvalues --- 0.63879 0.66521 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.70332131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28714 0.71286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.201211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701218 2.561147 2 9 0 -3.564278 -1.136567 1.728026 3 9 0 -6.998692 -1.092978 -1.444096 4 8 0 -0.864834 0.296949 -1.249638 5 7 0 -2.136044 2.031916 0.742858 6 7 0 1.551062 -1.019855 0.226883 7 7 0 -1.834018 2.740208 -0.365477 8 7 0 -3.515866 3.729757 0.760032 9 7 0 8.659863 0.910514 -1.678169 10 6 0 -1.554995 -0.206806 -0.135048 11 6 0 -0.884038 -1.559995 0.255003 12 6 0 -1.434377 0.798749 1.032774 13 6 0 -3.029967 -0.450541 -0.476199 14 6 0 -0.801513 -2.504260 -0.945460 15 6 0 0.479775 -1.381608 0.865122 16 6 0 -3.962330 -0.899204 0.459708 17 6 0 -3.507834 -0.231886 -1.769788 18 6 0 2.651017 -0.965466 1.052715 19 6 0 -5.296967 -1.122636 0.166474 20 6 0 -4.838910 -0.442213 -2.115269 21 6 0 -3.140300 2.632357 1.397646 22 6 0 2.402194 -1.304139 2.359771 23 6 0 -5.712391 -0.884579 -1.134757 24 6 0 3.947895 -0.566655 0.487970 25 6 0 -2.691352 3.746108 -0.312048 26 6 0 5.110707 -0.517389 1.271335 27 6 0 4.034027 -0.224375 -0.869249 28 6 0 6.322856 -0.138539 0.720274 29 6 0 5.241316 0.155989 -1.432136 30 6 0 6.395160 0.201103 -0.638452 31 6 0 7.643591 0.592197 -1.211636 32 1 0 -1.525261 -2.012113 1.017890 33 1 0 -0.377247 1.029862 1.187210 34 1 0 -1.850614 0.392110 1.954389 35 1 0 -0.146626 -2.086550 -1.711574 36 1 0 -1.792509 -2.664853 -1.377631 37 1 0 -0.401227 -3.472204 -0.633123 38 1 0 -1.066726 1.250792 -1.305406 39 1 0 -2.801717 0.106033 -2.519868 40 1 0 -5.983993 -1.469836 0.928899 41 1 0 -5.197439 -0.269351 -3.123682 42 1 0 -3.552970 2.246164 2.319364 43 1 0 3.084808 -1.343920 3.196547 44 1 0 -2.712765 4.514244 -1.073021 45 1 0 5.075777 -0.778007 2.323882 46 1 0 3.135970 -0.261127 -1.475350 47 1 0 7.215833 -0.104305 1.335090 48 1 0 5.296890 0.418937 -2.483158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596147 4.267137 6.292371 0.000000 5 N 5.057223 3.612436 6.180055 2.931916 0.000000 6 N 2.560017 5.332331 8.711820 3.122602 4.813968 7 N 5.913708 4.733491 6.521548 2.773188 1.349557 8 N 7.137417 4.961902 6.344055 4.780263 2.187891 9 N 9.346041 12.853884 15.787943 9.554054 11.120725 10 C 3.849515 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655151 2.960625 6.377705 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080561 6.375373 2.818387 5.020785 15 C 1.747005 4.142344 7.832194 3.016246 4.302279 16 C 5.222213 1.350340 3.589083 3.734585 3.465106 17 C 6.249054 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254216 9.968311 4.388135 5.656524 19 C 6.530158 2.332563 2.343221 4.864607 4.502761 20 C 7.395757 4.108252 2.353429 4.133880 4.647117 21 C 5.939121 3.807058 6.069663 4.199999 1.340823 22 C 1.710497 6.002164 10.143504 5.124919 5.859973 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635135 11.128238 5.189167 6.620563 25 C 7.055213 5.363247 6.576584 4.013968 2.087977 26 C 4.698415 8.709036 12.423462 6.536477 7.700236 27 C 4.972846 8.081595 11.081779 4.941186 6.764579 28 C 6.072905 9.988345 13.529933 7.465460 8.732947 29 C 6.289797 9.444354 12.303572 6.110503 7.916763 30 C 6.761411 10.323758 13.480319 7.286305 8.834101 31 C 8.185730 11.715228 14.740770 8.513631 10.076413 32 H 2.767327 2.329906 6.071626 3.302971 4.099131 33 H 3.258630 3.891409 7.434632 2.590971 2.072420 34 H 3.393639 2.307539 6.344911 3.353597 2.058699 35 H 4.382891 4.941018 6.928892 2.531852 5.190741 36 H 4.786466 3.888435 5.438708 3.106322 5.164700 37 H 3.829698 4.586405 7.060095 3.847276 5.932811 38 H 5.193022 4.597712 6.379711 0.976569 2.439053 39 H 6.457726 4.491120 4.495499 2.324102 3.846756 40 H 6.933489 2.569960 2.608207 5.837238 5.206111 41 H 8.351489 5.192143 2.596899 4.754388 5.442252 42 H 5.844783 3.434047 6.098074 4.874760 2.130481 43 H 2.445334 6.812481 11.102951 6.169335 6.683873 44 H 7.989646 6.364166 7.067376 4.607778 3.129213 45 H 4.428913 8.667996 12.652655 7.015442 7.899726 46 H 4.904782 7.478057 10.168793 4.045841 6.162193 47 H 6.771400 10.836548 14.517372 8.493469 9.611024 48 H 7.113952 9.933477 12.431689 6.285165 8.261803 6 7 8 9 10 6 N 0.000000 7 N 5.093892 0.000000 8 N 6.965401 2.252685 0.000000 9 N 7.608588 10.732776 12.733473 0.000000 10 C 3.231041 2.969149 4.488064 10.391004 0.000000 11 C 2.494444 4.447382 5.929844 10.046224 1.559949 12 C 3.587425 2.425713 3.605245 10.452530 1.545800 13 C 4.669504 3.409315 4.386257 11.830018 1.533406 14 C 3.018685 5.376513 7.009949 10.085395 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519624 4.296040 4.660130 12.929244 2.574570 17 C 5.495454 3.688779 4.700497 12.221552 2.546878 18 C 1.376538 5.988225 7.756367 6.861724 4.435863 19 C 6.849066 5.215031 5.202918 14.224258 3.864197 20 C 6.830160 4.713698 5.236710 13.573423 3.841978 21 C 6.059555 2.196954 1.323589 12.315407 3.594884 22 C 2.313969 6.459816 7.932384 7.769689 4.804957 23 C 7.391218 5.364014 5.450417 14.494114 4.329288 24 C 2.453236 6.715224 8.616316 5.392293 5.549724 25 C 6.403352 1.322766 1.352570 11.779515 4.116815 26 C 3.743584 7.843488 9.628989 4.830631 6.819527 27 C 2.828323 6.593671 8.677016 4.831220 5.637067 28 C 4.877517 8.717834 10.571932 3.509223 7.924441 29 C 4.213423 7.607648 9.709050 3.509459 6.928485 30 C 5.069994 8.616319 10.612991 2.590976 7.976514 31 C 6.464284 9.754743 11.758624 1.162664 9.295775 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973541 2.730989 4.162071 9.481245 2.159816 34 H 4.068085 3.300852 3.916560 11.132581 2.193591 35 H 2.788834 5.287425 7.161707 9.302568 2.828847 36 H 4.057086 5.499169 6.959209 11.051048 2.764492 37 H 3.250393 6.381111 7.969322 10.119471 3.498868 38 H 3.789005 1.921083 4.050874 9.739676 1.932029 39 H 5.268677 3.537898 4.939548 11.520568 2.709161 40 H 7.581052 6.051625 5.758119 15.063379 4.726865 41 H 7.571777 5.289399 5.822696 13.982361 4.712032 42 H 6.410654 3.226026 2.152659 12.919656 4.004136 43 H 3.358020 7.318673 8.674543 7.741225 5.824116 44 H 7.106070 2.102384 2.149528 11.945282 4.950611 45 H 4.108468 8.207055 9.827608 5.631446 7.095050 46 H 2.446468 5.911058 8.072856 5.650422 4.878987 47 H 5.844313 9.637583 11.410525 3.492107 8.893776 48 H 4.842074 7.792479 9.957132 3.492742 7.270042 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450089 5.905616 4.275577 2.218706 19 C 4.435433 4.400205 2.450312 4.832638 5.824596 20 C 4.744328 4.800106 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609394 6.111047 5.431431 22 C 3.910861 4.571907 6.187062 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174545 6.526061 24 C 4.938479 5.579426 7.045116 5.325966 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142902 26 C 6.169029 6.680363 8.326398 6.619379 4.728363 27 C 5.218734 5.879449 7.078535 5.346601 4.120672 28 C 7.360457 7.819899 9.434203 7.689470 5.975600 29 C 6.581110 7.145194 8.348402 6.620391 5.505804 30 C 7.542311 8.028189 9.449020 7.694502 6.305354 31 C 8.916469 9.353584 10.749558 8.998816 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579422 34 H 2.762770 1.089947 2.829963 4.230685 3.124627 35 H 2.165285 4.185057 3.537843 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762054 3.869205 2.130365 3.645985 4.943625 40 H 5.145076 5.084907 3.426300 5.607258 6.464684 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919301 6.387184 5.615922 43 H 4.944806 5.449401 7.188718 5.797078 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979239 45 H 6.356977 6.821672 8.582002 6.943420 4.859583 46 H 4.565265 5.319971 6.249237 4.562478 3.713309 47 H 8.300213 8.702473 10.410431 8.674016 6.872180 48 H 7.043974 7.603683 8.609322 6.935425 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286211 6.826615 4.501885 4.967779 22 C 6.654425 7.289130 1.372956 8.007533 8.555846 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917262 7.797271 1.469653 9.267144 9.165167 25 C 4.877490 4.314636 7.252752 5.542822 5.040401 26 C 9.117264 9.143806 2.509709 10.483640 10.510453 27 C 8.134079 7.595440 2.481104 9.431174 8.962647 28 C 10.316566 10.141577 3.778455 11.674563 11.520310 29 C 9.455136 8.764251 3.760558 10.735262 10.121042 30 C 10.473501 9.976808 4.270777 11.794322 11.348973 31 C 11.820113 11.195755 5.699070 13.126229 12.557842 32 H 2.736683 3.856288 4.305576 3.967599 4.823023 33 H 4.135622 4.487363 3.629023 5.466150 5.742805 34 H 2.891523 4.123742 4.787558 4.167547 5.117434 35 H 4.547950 3.839387 4.089612 5.566166 4.988422 36 H 3.346856 3.002574 5.342230 4.128428 3.842499 37 H 4.527257 4.630623 4.294412 5.488906 5.574104 38 H 4.015300 2.893613 4.928909 5.068977 4.213255 39 H 3.351925 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676851 4.781625 7.099889 4.361797 5.342937 43 H 7.572992 8.328508 2.219779 8.915406 9.581951 44 H 5.763340 4.862445 7.957144 6.323675 5.493017 45 H 9.229149 9.525479 2.744169 10.600330 10.868295 46 H 7.384948 6.650390 2.668780 8.634363 8.002563 47 H 11.240529 11.164838 4.653911 12.608443 12.543365 48 H 9.804647 8.857519 4.628133 11.028455 10.178967 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039598 8.845013 0.000000 24 C 7.829668 2.537068 9.800788 0.000000 25 C 2.089270 7.654269 5.589882 7.957359 0.000000 26 C 8.832665 3.023195 11.093401 1.402932 9.030871 27 C 8.048025 3.775624 9.772361 1.402361 7.829811 28 C 9.883725 4.406604 12.200200 2.424394 9.869758 29 C 9.186488 4.956929 11.007039 2.425275 8.778996 30 C 10.048965 5.215254 12.166257 2.801318 9.759011 31 C 11.281087 6.619915 13.437598 4.229629 10.842853 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814152 6.125387 4.663117 3.870510 34 H 2.644231 4.596518 5.107453 6.057419 4.134354 35 H 6.395109 4.866672 5.723215 4.890110 6.515689 36 H 6.130182 5.780592 4.312057 6.390238 6.560777 37 H 6.992296 4.638651 5.929241 5.349199 7.579695 38 H 3.676264 5.656377 5.115773 5.627232 3.138912 39 H 4.673742 7.271875 3.372220 7.420031 4.258731 40 H 5.013412 8.508994 2.162167 9.982613 6.291860 41 H 5.752750 9.428333 2.144646 9.837152 5.505422 42 H 1.081205 6.933272 5.137665 8.217599 3.149054 43 H 7.602552 1.080620 9.816410 2.947109 8.460653 44 H 3.135041 8.473515 6.176476 8.521539 1.081467 45 H 8.943848 2.725096 11.329523 2.165031 9.367179 46 H 7.484512 4.041591 8.876835 2.146438 7.167209 47 H 10.711804 5.065639 13.185142 3.407463 10.755978 48 H 9.547044 5.899341 11.167883 3.408633 8.921648 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702517 5.026080 6.817226 6.260422 7.062959 34 H 7.053633 6.556065 8.283130 7.862556 8.645930 35 H 6.244963 4.653501 7.180726 5.842687 7.012839 36 H 7.699546 6.337422 8.754577 7.578577 8.706206 37 H 6.537530 5.502329 7.626158 6.755775 7.725548 38 H 6.922914 5.327667 7.787139 6.403597 7.564815 39 H 8.795927 7.039966 9.685875 8.116406 9.387828 40 H 11.140771 10.254035 12.380404 11.585567 12.589363 41 H 11.208727 9.502866 12.145382 10.583471 11.865330 42 H 9.153954 8.592633 10.284738 9.786830 10.578102 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592708 8.247136 10.320211 9.076936 10.086939 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383309 3.255797 0.000000 34 H 10.010179 2.600610 1.779354 0.000000 35 H 8.253066 3.058782 4.262413 4.742006 0.000000 36 H 9.983783 2.497201 4.715113 4.522251 1.776199 37 H 9.031784 2.474098 4.856211 4.871228 1.774236 38 H 8.735683 4.031688 2.595636 3.460936 3.485601 39 H 10.538135 4.316436 4.524814 4.583167 3.536986 40 H 13.947936 4.492468 6.144169 4.647934 6.436403 41 H 13.011158 5.802993 6.595907 6.117645 5.550403 42 H 11.856076 4.892684 3.584184 2.543371 6.828180 43 H 6.630470 5.142545 4.653827 5.377281 5.923117 44 H 11.075007 6.955244 4.764893 5.186570 7.110788 45 H 4.579412 6.841223 5.856269 7.034244 6.728348 46 H 4.595253 5.568598 4.593319 6.087352 3.763431 47 H 2.674679 8.952490 7.678742 9.101122 8.210802 48 H 2.674657 8.044196 6.785328 8.413047 6.041910 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703822 2.407403 0.000000 40 H 4.931194 6.133242 6.047598 4.950175 0.000000 41 H 4.514495 6.282102 4.762327 2.498997 4.299214 42 H 6.394143 7.165918 4.506786 5.344409 4.653163 43 H 6.815878 5.598965 6.650966 8.332524 9.348863 44 H 7.244245 8.325867 3.662454 4.640432 7.107590 45 H 8.027125 6.782340 7.417418 9.289691 11.168845 46 H 5.484283 4.850992 4.469612 6.040030 9.508686 47 H 9.750154 8.557816 8.798256 10.735747 13.276486 48 H 7.809708 7.143679 6.524929 8.104733 11.935993 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473568 7.597253 0.000000 44 H 5.767287 4.166342 9.282196 0.000000 45 H 11.639315 9.143353 2.246277 10.010407 0.000000 46 H 8.494868 8.088775 4.796007 7.561332 4.296996 47 H 13.190801 11.066193 4.697557 11.211916 2.451821 48 H 10.536364 10.233425 6.345079 9.105746 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760339 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863927251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2458 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3488 3254. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000456 -0.000002901 -0.000001934 2 9 0.000000308 -0.000002226 -0.000000710 3 9 -0.000000143 0.000001164 -0.000000201 4 8 -0.000000216 0.000001355 0.000000579 5 7 -0.000000050 -0.000001022 0.000002766 6 7 0.000000045 -0.000000163 -0.000001242 7 7 -0.000000247 0.000000296 0.000003457 8 7 -0.000000108 -0.000001170 0.000004873 9 7 -0.000000285 0.000002463 -0.000000017 10 6 -0.000000006 0.000000014 0.000000070 11 6 0.000000144 -0.000000359 -0.000001572 12 6 0.000000104 -0.000001354 0.000001222 13 6 -0.000000021 0.000000322 0.000000055 14 6 0.000000033 0.000001029 -0.000002620 15 6 0.000000224 -0.000000973 -0.000001573 16 6 0.000000160 -0.000000789 -0.000000411 17 6 -0.000000213 0.000001764 0.000000326 18 6 0.000000222 -0.000001065 -0.000001389 19 6 0.000000060 -0.000000562 -0.000000487 20 6 -0.000000245 0.000002077 0.000000235 21 6 -0.000000024 -0.000001774 0.000003513 22 6 0.000000395 -0.000002552 -0.000001682 23 6 -0.000000101 0.000000880 -0.000000078 24 6 0.000000103 -0.000000317 -0.000001096 25 6 -0.000000311 0.000000192 0.000004709 26 6 0.000000201 -0.000001129 -0.000001172 27 6 -0.000000106 0.000001221 -0.000000651 28 6 0.000000119 -0.000000391 -0.000000986 29 6 -0.000000147 0.000001962 -0.000000409 30 6 -0.000000097 0.000001132 -0.000000518 31 6 -0.000000272 0.000001855 -0.000000238 32 1 0.000000254 -0.000001289 -0.000001976 33 1 0.000000092 -0.000001398 0.000001331 34 1 0.000000231 -0.000002365 0.000000801 35 1 -0.000000103 0.000001915 -0.000002248 36 1 -0.000000015 0.000001424 -0.000002696 37 1 0.000000147 0.000000669 -0.000003804 38 1 -0.000000268 0.000001384 0.000001681 39 1 -0.000000358 0.000002670 0.000000596 40 1 0.000000228 -0.000001474 -0.000000759 41 1 -0.000000404 0.000003200 0.000000503 42 1 0.000000179 -0.000002908 0.000003134 43 1 0.000000538 -0.000003461 -0.000001826 44 1 -0.000000452 0.000001025 0.000005627 45 1 0.000000331 -0.000002333 -0.000001458 46 1 -0.000000190 0.000001869 -0.000000624 47 1 0.000000175 -0.000001058 -0.000000987 48 1 -0.000000367 0.000003150 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 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 74 133 DE= -3.14D-11 DEPred=-1.20D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00051 0.00224 0.00304 0.00354 0.00463 Eigenvalues --- 0.00580 0.00994 0.01239 0.01482 0.01537 Eigenvalues --- 0.01648 0.01796 0.01916 0.01964 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02935 0.03248 0.03831 0.04819 Eigenvalues --- 0.04935 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05735 0.05923 0.06485 0.06753 0.07278 Eigenvalues --- 0.07445 0.08197 0.09214 0.09292 0.12308 Eigenvalues --- 0.12842 0.14606 0.15077 0.15861 0.15990 Eigenvalues --- 0.15994 0.16003 0.16008 0.16014 0.16038 Eigenvalues --- 0.16077 0.16204 0.16271 0.16842 0.17065 Eigenvalues --- 0.17885 0.18421 0.20646 0.21513 0.22023 Eigenvalues --- 0.22493 0.22810 0.23336 0.23902 0.24090 Eigenvalues --- 0.24243 0.24542 0.24716 0.24999 0.25010 Eigenvalues --- 0.25085 0.25941 0.26592 0.26803 0.27257 Eigenvalues --- 0.28321 0.29181 0.29483 0.31105 0.31546 Eigenvalues --- 0.32515 0.33390 0.33909 0.34407 0.34506 Eigenvalues --- 0.34535 0.34582 0.34826 0.35377 0.35410 Eigenvalues --- 0.35415 0.35478 0.35495 0.35556 0.35586 Eigenvalues --- 0.35701 0.35960 0.35995 0.36185 0.36591 Eigenvalues --- 0.37277 0.41257 0.42280 0.42627 0.42795 Eigenvalues --- 0.43145 0.44389 0.45246 0.45798 0.46374 Eigenvalues --- 0.46818 0.47199 0.47666 0.47704 0.48030 Eigenvalues --- 0.48692 0.49229 0.50676 0.51330 0.52812 Eigenvalues --- 0.53373 0.55373 0.56380 0.57748 0.61714 Eigenvalues --- 0.63893 0.66520 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.64461691D-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: 0.61861 0.38139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 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1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 0.00000 -0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 -0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 -0.00000 -0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A51 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 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2.11039 A73 2.07367 0.00000 -0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 -0.00000 0.00000 -0.00000 2.09884 A77 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A78 2.09017 0.00000 0.00000 -0.00000 0.00000 2.09017 A79 2.10001 -0.00000 -0.00000 0.00000 -0.00000 2.10001 A80 2.09300 -0.00000 0.00000 -0.00000 0.00000 2.09300 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 D4 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D5 -2.81059 0.00000 0.00000 -0.00000 -0.00000 -2.81059 D6 -0.73055 -0.00000 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0.00000 0.00515 D25 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00780 0.00000 -0.00000 0.00000 0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92406 D31 1.24446 0.00000 0.00000 0.00000 0.00000 1.24446 D32 -2.99049 -0.00000 0.00000 0.00000 0.00000 -2.99049 D33 -2.99459 0.00000 0.00000 0.00000 0.00000 -2.99458 D34 -0.82607 0.00000 0.00000 0.00000 0.00000 -0.82606 D35 1.22217 -0.00000 0.00000 0.00000 0.00000 1.22217 D36 1.17255 -0.00000 0.00000 0.00000 0.00000 1.17256 D37 -2.94211 0.00000 0.00000 0.00000 0.00000 -2.94211 D38 -0.89388 -0.00000 0.00000 0.00000 0.00000 -0.89388 D39 1.16667 0.00000 -0.00000 0.00000 0.00000 1.16667 D40 -0.91784 -0.00000 -0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 -0.00000 -0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 -0.00000 0.00000 0.00000 -3.06530 D43 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-0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D86 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D87 -3.14013 -0.00000 0.00000 -0.00000 0.00000 -3.14013 D88 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11935 -0.00000 -0.00001 -0.00000 -0.00001 -3.11936 D90 0.02249 -0.00000 -0.00001 -0.00000 -0.00001 0.02247 D91 0.02106 -0.00000 -0.00001 -0.00000 -0.00002 0.02104 D92 -3.12030 -0.00000 -0.00001 0.00000 -0.00001 -3.12031 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 -0.00000 0.00000 -0.00000 0.00193 D103 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D104 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000009 0.000004 NO Predicted change in Energy=-2.369930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701230 2.561141 2 9 0 -3.564276 -1.136563 1.728028 3 9 0 -6.998697 -1.092971 -1.444088 4 8 0 -0.864836 0.296946 -1.249644 5 7 0 -2.136039 2.031915 0.742857 6 7 0 1.551060 -1.019856 0.226880 7 7 0 -1.834018 2.740206 -0.365481 8 7 0 -3.515857 3.729759 0.760037 9 7 0 8.659863 0.910525 -1.678159 10 6 0 -1.554995 -0.206808 -0.135052 11 6 0 -0.884039 -1.559998 0.254998 12 6 0 -1.434372 0.798747 1.032770 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801516 -2.504262 -0.945466 15 6 0 0.479774 -1.381613 0.865117 16 6 0 -3.962329 -0.899201 0.459710 17 6 0 -3.507837 -0.231887 -1.769788 18 6 0 2.651016 -0.965470 1.052712 19 6 0 -5.296968 -1.122631 0.166479 20 6 0 -4.838914 -0.442211 -2.115266 21 6 0 -3.140291 2.632358 1.397649 22 6 0 2.402193 -1.304149 2.359767 23 6 0 -5.712394 -0.884575 -1.134751 24 6 0 3.947894 -0.566656 0.487969 25 6 0 -2.691350 3.746107 -0.312048 26 6 0 5.110701 -0.517375 1.271340 27 6 0 4.034030 -0.224387 -0.869251 28 6 0 6.322851 -0.138523 0.720281 29 6 0 5.241319 0.155981 -1.432136 30 6 0 6.395159 0.201108 -0.638447 31 6 0 7.643590 0.592204 -1.211629 32 1 0 -1.525263 -2.012116 1.017885 33 1 0 -0.377242 1.029859 1.187203 34 1 0 -1.850607 0.392109 1.954387 35 1 0 -0.146628 -2.086552 -1.711579 36 1 0 -1.792512 -2.664853 -1.377636 37 1 0 -0.401230 -3.472206 -0.633129 38 1 0 -1.066728 1.250790 -1.305411 39 1 0 -2.801721 0.106030 -2.519870 40 1 0 -5.983993 -1.469829 0.928906 41 1 0 -5.197445 -0.269351 -3.123678 42 1 0 -3.552955 2.246167 2.319370 43 1 0 3.084807 -1.343934 3.196543 44 1 0 -2.712765 4.514243 -1.073021 45 1 0 5.075768 -0.777984 2.323889 46 1 0 3.135976 -0.261148 -1.475357 47 1 0 7.215825 -0.104277 1.335101 48 1 0 5.296896 0.418920 -2.483161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057226 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711821 3.122602 4.813963 7 N 5.913713 4.733488 6.521545 2.773188 1.349557 8 N 7.137419 4.961899 6.344057 4.780265 2.187891 9 N 9.346041 12.853880 15.787947 9.554056 11.120716 10 C 3.849516 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655154 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917957 4.080565 6.375376 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254212 9.968310 4.388137 5.656520 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133879 4.647118 21 C 5.939121 3.807056 6.069666 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124922 5.859972 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128239 5.189169 6.620557 25 C 7.055218 5.363243 6.576582 4.013969 2.087977 26 C 4.698414 8.709029 12.423461 6.536476 7.700222 27 C 4.972846 8.081595 11.081784 4.941191 6.764580 28 C 6.072905 9.988338 13.529933 7.465458 8.732933 29 C 6.289797 9.444353 12.303577 6.110507 7.916763 30 C 6.761410 10.323755 13.480322 7.286307 8.834093 31 C 8.185730 11.715224 14.740774 8.513632 10.076404 32 H 2.767326 2.329908 6.071624 3.302971 4.099131 33 H 3.258636 3.891408 7.434632 2.590971 2.072421 34 H 3.393639 2.307539 6.344913 3.353597 2.058699 35 H 4.382890 4.941021 6.928896 2.531852 5.190740 36 H 4.786464 3.888440 5.438712 3.106320 5.164701 37 H 3.829694 4.586409 7.060097 3.847276 5.932811 38 H 5.193027 4.597711 6.379710 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846758 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442254 42 H 5.844781 3.434046 6.098080 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169339 6.683874 44 H 7.989651 6.364162 7.067372 4.607780 3.129213 45 H 4.428912 8.667986 12.652650 7.015438 7.899706 46 H 4.904783 7.478061 10.168800 4.045851 6.162204 47 H 6.771399 10.836539 14.517370 8.493466 9.611006 48 H 7.113952 9.933479 12.431697 6.285172 8.261808 6 7 8 9 10 6 N 0.000000 7 N 5.093890 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608589 10.732772 12.733461 0.000000 10 C 3.231040 2.969148 4.488065 10.391002 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587420 2.425713 3.605245 10.452522 1.545800 13 C 4.669503 3.409313 4.386259 11.830019 1.533406 14 C 3.018687 5.376512 7.009950 10.085400 2.550058 15 C 1.298410 4.884403 6.488623 8.867695 2.553583 16 C 5.519623 4.296037 4.660129 12.929243 2.574570 17 C 5.495455 3.688778 4.700502 12.221556 2.546878 18 C 1.376538 5.988225 7.756362 6.861724 4.435862 19 C 6.849066 5.215027 5.202917 14.224259 3.864196 20 C 6.830161 4.713696 5.236715 13.573428 3.841978 21 C 6.059550 2.196954 1.323589 12.315394 3.594885 22 C 2.313969 6.459820 7.932382 7.769689 4.804957 23 C 7.391218 5.364011 5.450419 14.494117 4.329288 24 C 2.453236 6.715223 8.616309 5.392293 5.549723 25 C 6.403350 1.322766 1.352570 11.779508 4.116815 26 C 3.743585 7.843478 9.628971 4.830630 6.819523 27 C 2.828324 6.593677 8.677018 4.831220 5.637070 28 C 4.877517 8.717824 10.571913 3.509223 7.924437 29 C 4.213424 7.607652 9.709050 3.509459 6.928487 30 C 5.069994 8.616315 10.612981 2.590976 7.976512 31 C 6.464284 9.754739 11.758613 1.162664 9.295773 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973534 2.730991 4.162071 9.481234 2.159816 34 H 4.068079 3.300852 3.916559 11.132570 2.193591 35 H 2.788837 5.287425 7.161708 9.302573 2.828847 36 H 4.057088 5.499167 6.959212 11.051053 2.764492 37 H 3.250396 6.381111 7.969323 10.119477 3.498868 38 H 3.789006 1.921084 4.050876 9.739676 1.932029 39 H 5.268678 3.537898 4.939553 11.520573 2.709161 40 H 7.581051 6.051621 5.758118 15.063379 4.726865 41 H 7.571778 5.289397 5.822702 13.982368 4.712032 42 H 6.410647 3.226026 2.152659 12.919640 4.004137 43 H 3.358020 7.318678 8.674543 7.741225 5.824117 44 H 7.106069 2.102384 2.149528 11.945278 4.950611 45 H 4.108468 8.207040 9.827583 5.631446 7.095043 46 H 2.446468 5.911074 8.072869 5.650422 4.878993 47 H 5.844313 9.637568 11.410501 3.492106 8.893770 48 H 4.842075 7.792488 9.957139 3.492742 7.270046 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450085 5.905616 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571906 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526060 24 C 4.938479 5.579419 7.045116 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680350 8.326395 6.619385 4.728362 27 C 5.218735 5.879448 7.078538 5.346601 4.120673 28 C 7.360458 7.819887 9.434200 7.689475 5.975600 29 C 6.581111 7.145192 8.348405 6.620392 5.505804 30 C 7.542312 8.028181 9.449021 7.694506 6.305354 31 C 8.916469 9.353576 10.749559 8.998820 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829964 4.230686 3.124623 35 H 2.165285 4.185056 3.537845 1.091004 2.743845 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629093 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615918 43 H 4.944806 5.449401 7.188717 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821656 8.581996 6.943427 4.859582 46 H 4.565266 5.319977 6.249244 4.562475 3.713310 47 H 8.300214 8.702457 10.410427 8.674023 6.872180 48 H 7.043975 7.603684 8.609328 6.935425 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286216 6.826608 4.501886 4.967784 22 C 6.654423 7.289131 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917261 7.797273 1.469653 9.267143 9.165169 25 C 4.877488 4.314637 7.252751 5.542819 5.040401 26 C 9.117259 9.143805 2.509709 10.483636 10.510452 27 C 8.134081 7.595445 2.481104 9.431177 8.962653 28 C 10.316562 10.141577 3.778455 11.674560 11.520310 29 C 9.455138 8.764256 3.760558 10.735265 10.121048 30 C 10.473500 9.976811 4.270777 11.794322 11.348976 31 C 11.820111 11.195758 5.699070 13.126229 12.557846 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629018 5.466150 5.742805 34 H 2.891524 4.123743 4.787551 4.167547 5.117435 35 H 4.547953 3.839388 4.089614 5.566170 4.988424 36 H 3.346861 3.002574 5.342231 4.128433 3.842500 37 H 4.527260 4.630623 4.294414 5.488909 5.574104 38 H 4.015298 2.893612 4.928912 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676854 4.781631 7.099880 4.361801 5.342945 43 H 7.572990 8.328508 2.219779 8.915403 9.581951 44 H 5.763337 4.862445 7.957145 6.323671 5.493016 45 H 9.229142 9.525476 2.744169 10.600323 10.868292 46 H 7.384953 6.650398 2.668780 8.634368 8.002571 47 H 11.240523 11.164836 4.653911 12.608438 12.543364 48 H 9.804651 8.857527 4.628133 11.028460 10.178976 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039602 8.845011 0.000000 24 C 7.829659 2.537068 9.800788 0.000000 25 C 2.089270 7.654271 5.589881 7.957355 0.000000 26 C 8.832646 3.023194 11.093399 1.402932 9.030858 27 C 8.048025 3.775624 9.772365 1.402361 7.829817 28 C 9.883706 4.406604 12.200199 2.424394 9.869745 29 C 9.186485 4.956929 11.007044 2.425275 8.779000 30 C 10.048953 5.215253 12.166259 2.801318 9.759006 31 C 11.281075 6.619915 13.437600 4.229629 10.842847 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814153 6.125388 4.663109 3.870510 34 H 2.644231 4.596513 5.107455 6.057410 4.134354 35 H 6.395110 4.866672 5.723219 4.890113 6.515690 36 H 6.130185 5.780592 4.312060 6.390241 6.560777 37 H 6.992297 4.638651 5.929243 5.349202 7.579696 38 H 3.676265 5.656382 5.115771 5.627233 3.138913 39 H 4.673748 7.271876 3.372220 7.420034 4.258734 40 H 5.013412 8.508991 2.162167 9.982611 6.291856 41 H 5.752756 9.428334 2.144646 9.837155 5.505423 42 H 1.081205 6.933265 5.137671 8.217587 3.149054 43 H 7.602550 1.080620 9.816408 2.947109 8.460657 44 H 3.135041 8.473519 6.176473 8.521538 1.081467 45 H 8.943823 2.725094 11.329518 2.165031 9.367159 46 H 7.484522 4.041591 8.876842 2.146438 7.167225 47 H 10.711779 5.065638 13.185139 3.407463 10.755960 48 H 9.547048 5.899341 11.167890 3.408633 8.921658 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515975 8.388974 33 H 5.702503 5.026078 6.817212 6.260418 7.062949 34 H 7.053618 6.556062 8.283115 7.862551 8.645920 35 H 6.244968 4.653501 7.180732 5.842689 7.012844 36 H 7.699551 6.337422 8.754582 7.578578 8.706210 37 H 6.537539 5.502328 7.626167 6.755776 7.725553 38 H 6.922910 5.327675 7.787136 6.403603 7.564816 39 H 8.795927 7.039973 9.685876 8.116413 9.387833 40 H 11.140766 10.254037 12.380399 11.585569 12.589362 41 H 11.208728 9.502873 12.145384 10.583478 11.865335 42 H 9.153933 8.592630 10.284716 9.786825 10.578087 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592697 8.247144 10.320200 9.076942 10.086936 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383298 3.255799 0.000000 34 H 10.010169 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262410 4.742005 0.000000 36 H 9.983787 2.497201 4.715113 4.522253 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735684 4.031688 2.595636 3.460936 3.485600 39 H 10.538140 4.316433 4.524815 4.583168 3.536987 40 H 13.947935 4.492468 6.144169 4.647935 6.436407 41 H 13.011164 5.802990 6.595908 6.117646 5.550405 42 H 11.856061 4.892685 3.584182 2.543371 6.828182 43 H 6.630469 5.142544 4.653829 5.377277 5.923117 44 H 11.075003 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856250 7.034225 6.728355 46 H 4.595253 5.568598 4.593324 6.087355 3.763428 47 H 2.674679 8.952491 7.678724 9.101105 8.210809 48 H 2.674657 8.044197 6.785327 8.413046 6.041911 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162435 4.703820 2.407402 0.000000 40 H 4.931200 6.133246 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344415 4.653166 43 H 6.815877 5.598963 6.650972 8.332526 9.348858 44 H 7.244245 8.325868 3.662455 4.640434 7.107584 45 H 8.027131 6.782352 7.417412 9.289688 11.168837 46 H 5.484281 4.850986 4.469626 6.040039 9.508691 47 H 9.750161 8.557827 8.798250 10.735747 13.276480 48 H 7.809708 7.143677 6.524938 8.104743 11.935997 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473568 7.597246 0.000000 44 H 5.767287 4.166342 9.282201 0.000000 45 H 11.639312 9.143324 2.246275 10.010390 0.000000 46 H 8.494877 8.088781 4.796008 7.561350 4.296996 47 H 13.190801 11.066165 4.697555 11.211900 2.451821 48 H 10.536374 10.233426 6.345079 9.105759 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864664375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1446 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2910 1149. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000002882 -0.000001933 2 9 0.000000336 -0.000002240 -0.000000656 3 9 0.000000007 0.000001179 -0.000000160 4 8 -0.000000174 0.000001316 0.000000544 5 7 0.000000031 -0.000000976 0.000002573 6 7 0.000000098 -0.000000200 -0.000001263 7 7 -0.000000245 0.000000446 0.000003371 8 7 -0.000000187 -0.000001129 0.000004872 9 7 -0.000000358 0.000002441 -0.000000002 10 6 0.000000149 0.000000090 0.000000041 11 6 0.000000189 -0.000000414 -0.000001567 12 6 0.000000106 -0.000001343 0.000001221 13 6 0.000000130 0.000000368 0.000000057 14 6 0.000000045 0.000001003 -0.000002643 15 6 0.000000236 -0.000000944 -0.000001528 16 6 -0.000000077 -0.000000899 -0.000000189 17 6 -0.000000426 0.000001795 0.000000033 18 6 0.000000174 -0.000001050 -0.000001374 19 6 0.000000008 -0.000000547 -0.000000598 20 6 -0.000000340 0.000002028 0.000000365 21 6 -0.000000176 -0.000001731 0.000003648 22 6 0.000000406 -0.000002548 -0.000001695 23 6 -0.000000062 0.000000914 -0.000000175 24 6 0.000000098 -0.000000311 -0.000001076 25 6 -0.000000133 -0.000000056 0.000004751 26 6 0.000000146 -0.000001158 -0.000001151 27 6 -0.000000100 0.000001250 -0.000000686 28 6 0.000000099 -0.000000461 -0.000000813 29 6 -0.000000286 0.000001961 -0.000000451 30 6 -0.000000217 0.000001109 -0.000000556 31 6 0.000000038 0.000001947 -0.000000344 32 1 0.000000221 -0.000001290 -0.000001957 33 1 0.000000093 -0.000001409 0.000001325 34 1 0.000000196 -0.000002409 0.000000862 35 1 -0.000000096 0.000001931 -0.000002251 36 1 -0.000000039 0.000001432 -0.000002696 37 1 0.000000133 0.000000688 -0.000003795 38 1 -0.000000287 0.000001412 0.000001710 39 1 -0.000000313 0.000002679 0.000000617 40 1 0.000000251 -0.000001474 -0.000000760 41 1 -0.000000374 0.000003197 0.000000542 42 1 0.000000141 -0.000002927 0.000003183 43 1 0.000000519 -0.000003462 -0.000001840 44 1 -0.000000454 0.000001030 0.000005632 45 1 0.000000367 -0.000002349 -0.000001477 46 1 -0.000000183 0.000001891 -0.000000606 47 1 0.000000223 -0.000001080 -0.000000982 48 1 -0.000000358 0.000003180 -0.000000124 ------------------------------------------------------------------- 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 0.000000245 RMS 0.000000047 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 74 134 DE= 8.41D-11 DEPred=-2.37D-12 R=-3.55D+01 Trust test=-3.55D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00050 0.00217 0.00306 0.00354 0.00466 Eigenvalues --- 0.00583 0.00994 0.01239 0.01482 0.01536 Eigenvalues --- 0.01650 0.01798 0.01920 0.01969 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02936 0.03247 0.03831 0.04828 Eigenvalues --- 0.04934 0.05009 0.05458 0.05590 0.05639 Eigenvalues --- 0.05736 0.05923 0.06492 0.06753 0.07278 Eigenvalues --- 0.07445 0.08200 0.09217 0.09293 0.12310 Eigenvalues --- 0.12845 0.14607 0.15075 0.15868 0.15991 Eigenvalues --- 0.15993 0.16003 0.16008 0.16015 0.16039 Eigenvalues --- 0.16077 0.16209 0.16271 0.16838 0.17059 Eigenvalues --- 0.17882 0.18423 0.20659 0.21513 0.22017 Eigenvalues --- 0.22494 0.22811 0.23337 0.23899 0.24098 Eigenvalues --- 0.24247 0.24531 0.24717 0.25000 0.25010 Eigenvalues --- 0.25085 0.25942 0.26600 0.26803 0.27270 Eigenvalues --- 0.28324 0.29198 0.29491 0.31108 0.31557 Eigenvalues --- 0.32515 0.33397 0.33916 0.34405 0.34505 Eigenvalues --- 0.34536 0.34581 0.34826 0.35378 0.35406 Eigenvalues --- 0.35416 0.35478 0.35495 0.35557 0.35586 Eigenvalues --- 0.35705 0.35959 0.35994 0.36175 0.36591 Eigenvalues --- 0.37258 0.41224 0.42262 0.42627 0.42766 Eigenvalues --- 0.43144 0.44370 0.45274 0.45801 0.46371 Eigenvalues --- 0.46823 0.47215 0.47669 0.47705 0.48044 Eigenvalues --- 0.48693 0.49217 0.50677 0.51364 0.52818 Eigenvalues --- 0.53384 0.55460 0.56410 0.57741 0.61687 Eigenvalues --- 0.63914 0.66604 1.27015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.41377042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32199 0.67801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.319297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701221 2.561145 2 9 0 -3.564277 -1.136566 1.728027 3 9 0 -6.998693 -1.092975 -1.444094 4 8 0 -0.864834 0.296949 -1.249639 5 7 0 -2.136043 2.031916 0.742858 6 7 0 1.551061 -1.019856 0.226882 7 7 0 -1.834018 2.740208 -0.365478 8 7 0 -3.515864 3.729757 0.760033 9 7 0 8.659864 0.910516 -1.678166 10 6 0 -1.554995 -0.206807 -0.135049 11 6 0 -0.884038 -1.559996 0.255002 12 6 0 -1.434375 0.798748 1.032773 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801514 -2.504261 -0.945462 15 6 0 0.479775 -1.381610 0.865121 16 6 0 -3.962329 -0.899203 0.459709 17 6 0 -3.507835 -0.231886 -1.769788 18 6 0 2.651017 -0.965468 1.052714 19 6 0 -5.296967 -1.122634 0.166475 20 6 0 -4.838911 -0.442212 -2.115268 21 6 0 -3.140298 2.632356 1.397647 22 6 0 2.402194 -1.304142 2.359770 23 6 0 -5.712391 -0.884577 -1.134755 24 6 0 3.947895 -0.566655 0.487969 25 6 0 -2.691352 3.746107 -0.312048 26 6 0 5.110705 -0.517384 1.271336 27 6 0 4.034028 -0.224380 -0.869250 28 6 0 6.322854 -0.138534 0.720276 29 6 0 5.241317 0.155986 -1.432137 30 6 0 6.395160 0.201104 -0.638451 31 6 0 7.643591 0.592198 -1.211635 32 1 0 -1.525262 -2.012114 1.017889 33 1 0 -0.377246 1.029861 1.187209 34 1 0 -1.850612 0.392109 1.954389 35 1 0 -0.146627 -2.086551 -1.711575 36 1 0 -1.792510 -2.664853 -1.377632 37 1 0 -0.401228 -3.472204 -0.633125 38 1 0 -1.066726 1.250792 -1.305407 39 1 0 -2.801718 0.106033 -2.519869 40 1 0 -5.983993 -1.469834 0.928900 41 1 0 -5.197440 -0.269350 -3.123681 42 1 0 -3.552967 2.246164 2.319365 43 1 0 3.084808 -1.343924 3.196546 44 1 0 -2.712766 4.514244 -1.073020 45 1 0 5.075773 -0.777999 2.323884 46 1 0 3.135972 -0.261134 -1.475353 47 1 0 7.215831 -0.104295 1.335094 48 1 0 5.296892 0.418931 -2.483160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596147 4.267137 6.292371 0.000000 5 N 5.057224 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711820 3.122601 4.813967 7 N 5.913709 4.733490 6.521547 2.773188 1.349557 8 N 7.137417 4.961900 6.344054 4.780263 2.187891 9 N 9.346041 12.853883 15.787944 9.554055 11.120723 10 C 3.849515 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655151 2.960625 6.377705 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906508 14 C 3.917958 4.080562 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222213 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254215 9.968310 4.388135 5.656523 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133880 4.647116 21 C 5.939121 3.807057 6.069662 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124919 5.859973 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635134 11.128238 5.189167 6.620561 25 C 7.055214 5.363245 6.576583 4.013968 2.087977 26 C 4.698414 8.709034 12.423461 6.536476 7.700232 27 C 4.972846 8.081595 11.081780 4.941187 6.764580 28 C 6.072905 9.988343 13.529933 7.465458 8.732943 29 C 6.289797 9.444354 12.303573 6.110504 7.916764 30 C 6.761410 10.323757 13.480319 7.286306 8.834099 31 C 8.185730 11.715227 14.740771 8.513631 10.076411 32 H 2.767327 2.329907 6.071625 3.302971 4.099131 33 H 3.258631 3.891408 7.434632 2.590971 2.072421 34 H 3.393639 2.307539 6.344911 3.353597 2.058699 35 H 4.382891 4.941019 6.928893 2.531852 5.190740 36 H 4.786465 3.888436 5.438709 3.106321 5.164700 37 H 3.829697 4.586406 7.060096 3.847276 5.932811 38 H 5.193023 4.597712 6.379711 0.976569 2.439053 39 H 6.457727 4.491120 4.495499 2.324102 3.846756 40 H 6.933489 2.569960 2.608207 5.837238 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442252 42 H 5.844782 3.434046 6.098074 4.874761 2.130481 43 H 2.445334 6.812480 11.102951 6.169335 6.683873 44 H 7.989647 6.364164 7.067374 4.607779 3.129213 45 H 4.428913 8.667992 12.652652 7.015440 7.899719 46 H 4.904783 7.478059 10.168795 4.045844 6.162198 47 H 6.771399 10.836545 14.517371 8.493467 9.611019 48 H 7.113952 9.933478 12.431691 6.285167 8.261806 6 7 8 9 10 6 N 0.000000 7 N 5.093891 0.000000 8 N 6.965400 2.252685 0.000000 9 N 7.608588 10.732776 12.733471 0.000000 10 C 3.231041 2.969149 4.488064 10.391003 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587424 2.425713 3.605245 10.452528 1.545800 13 C 4.669503 3.409314 4.386257 11.830019 1.533406 14 C 3.018685 5.376513 7.009949 10.085397 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519623 4.296039 4.660128 12.929244 2.574570 17 C 5.495454 3.688779 4.700497 12.221553 2.546878 18 C 1.376538 5.988224 7.756366 6.861724 4.435863 19 C 6.849066 5.215030 5.202916 14.224258 3.864197 20 C 6.830160 4.713697 5.236710 13.573424 3.841978 21 C 6.059554 2.196954 1.323589 12.315404 3.594884 22 C 2.313969 6.459817 7.932383 7.769689 4.804956 23 C 7.391218 5.364013 5.450416 14.494115 4.329288 24 C 2.453236 6.715224 8.616314 5.392293 5.549724 25 C 6.403352 1.322766 1.352570 11.779514 4.116815 26 C 3.743584 7.843484 9.628984 4.830631 6.819525 27 C 2.828324 6.593674 8.677018 4.831220 5.637068 28 C 4.877517 8.717831 10.571926 3.509223 7.924439 29 C 4.213423 7.607650 9.709051 3.509459 6.928485 30 C 5.069994 8.616318 10.612989 2.590976 7.976513 31 C 6.464284 9.754742 11.758622 1.162664 9.295774 32 H 3.327766 4.959193 6.082604 10.933767 2.142261 33 H 2.973539 2.730990 4.162071 9.481243 2.159816 34 H 4.068084 3.300852 3.916560 11.132579 2.193591 35 H 2.788835 5.287425 7.161707 9.302570 2.828846 36 H 4.057087 5.499169 6.959209 11.051050 2.764492 37 H 3.250394 6.381111 7.969322 10.119473 3.498868 38 H 3.789005 1.921084 4.050875 9.739676 1.932029 39 H 5.268677 3.537898 4.939548 11.520569 2.709161 40 H 7.581052 6.051624 5.758118 15.063379 4.726865 41 H 7.571777 5.289398 5.822697 13.982363 4.712032 42 H 6.410653 3.226026 2.152659 12.919653 4.004136 43 H 3.358020 7.318674 8.674543 7.741225 5.824116 44 H 7.106069 2.102384 2.149528 11.945282 4.950611 45 H 4.108468 8.207049 9.827600 5.631446 7.095047 46 H 2.446468 5.911064 8.072861 5.650422 4.878989 47 H 5.844313 9.637578 11.410518 3.492107 8.893773 48 H 4.842074 7.792483 9.957136 3.492742 7.270043 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450088 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744327 4.800105 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609394 6.111048 5.431430 22 C 3.910861 4.571907 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579424 7.045116 5.325967 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142902 26 C 6.169029 6.680359 8.326397 6.619381 4.728362 27 C 5.218735 5.879449 7.078536 5.346600 4.120673 28 C 7.360457 7.819895 9.434202 7.689471 5.975600 29 C 6.581110 7.145194 8.348403 6.620391 5.505804 30 C 7.542311 8.028187 9.449020 7.694503 6.305354 31 C 8.916469 9.353582 10.749558 8.998817 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762770 1.089947 2.829963 4.230685 3.124626 35 H 2.165285 4.185056 3.537843 1.091004 2.743845 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762054 3.869205 2.130366 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607259 6.464684 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919301 6.387184 5.615921 43 H 4.944806 5.449401 7.188718 5.797078 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979240 45 H 6.356976 6.821666 8.582000 6.943422 4.859582 46 H 4.565266 5.319974 6.249239 4.562477 3.713309 47 H 8.300213 8.702468 10.410429 8.674018 6.872180 48 H 7.043975 7.603684 8.609324 6.935425 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286212 6.826613 4.501884 4.967779 22 C 6.654425 7.289130 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917262 7.797271 1.469653 9.267143 9.165167 25 C 4.877489 4.314636 7.252752 5.542821 5.040400 26 C 9.117262 9.143805 2.509709 10.483639 10.510452 27 C 8.134080 7.595441 2.481104 9.431175 8.962648 28 C 10.316565 10.141577 3.778455 11.674562 11.520310 29 C 9.455137 8.764252 3.760558 10.735263 10.121043 30 C 10.473501 9.976809 4.270777 11.794322 11.348973 31 C 11.820112 11.195756 5.699070 13.126229 12.557843 32 H 2.736683 3.856287 4.305576 3.967599 4.823022 33 H 4.135622 4.487363 3.629022 5.466149 5.742805 34 H 2.891523 4.123742 4.787556 4.167547 5.117434 35 H 4.547951 3.839387 4.089612 5.566167 4.988422 36 H 3.346857 3.002574 5.342230 4.128429 3.842499 37 H 4.527258 4.630623 4.294412 5.488907 5.574104 38 H 4.015299 2.893612 4.928910 5.068977 4.213254 39 H 3.351925 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676851 4.781625 7.099887 4.361797 5.342938 43 H 7.572992 8.328508 2.219779 8.915405 9.581951 44 H 5.763339 4.862445 7.957144 6.323673 5.493016 45 H 9.229146 9.525477 2.744169 10.600327 10.868293 46 H 7.384950 6.650392 2.668780 8.634364 8.002565 47 H 11.240527 11.164836 4.653911 12.608441 12.543364 48 H 9.804649 8.857521 4.628133 11.028456 10.178970 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039598 8.845012 0.000000 24 C 7.829666 2.537068 9.800788 0.000000 25 C 2.089270 7.654269 5.589881 7.957358 0.000000 26 C 8.832660 3.023195 11.093400 1.402932 9.030867 27 C 8.048026 3.775624 9.772362 1.402361 7.829813 28 C 9.883720 4.406604 12.200199 2.424394 9.869754 29 C 9.186488 4.956929 11.007041 2.425275 8.778998 30 C 10.048962 5.215253 12.166258 2.801318 9.759010 31 C 11.281084 6.619915 13.437598 4.229629 10.842852 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814152 6.125387 4.663115 3.870510 34 H 2.644231 4.596517 5.107453 6.057417 4.134354 35 H 6.395109 4.866672 5.723216 4.890111 6.515689 36 H 6.130182 5.780593 4.312057 6.390239 6.560777 37 H 6.992296 4.638651 5.929242 5.349199 7.579695 38 H 3.676264 5.656378 5.115772 5.627232 3.138912 39 H 4.673743 7.271875 3.372220 7.420032 4.258732 40 H 5.013410 8.508993 2.162167 9.982612 6.291858 41 H 5.752751 9.428333 2.144646 9.837152 5.505421 42 H 1.081205 6.933271 5.137665 8.217596 3.149054 43 H 7.602552 1.080620 9.816409 2.947109 8.460654 44 H 3.135041 8.473516 6.176475 8.521539 1.081467 45 H 8.943840 2.725095 11.329521 2.165031 9.367172 46 H 7.484516 4.041591 8.876837 2.146438 7.167215 47 H 10.711797 5.065638 13.185140 3.407463 10.755972 48 H 9.547047 5.899341 11.167885 3.408633 8.921652 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702513 5.026080 6.817222 6.260422 7.062956 34 H 7.053629 6.556065 8.283126 7.862555 8.645927 35 H 6.244964 4.653501 7.180728 5.842688 7.012841 36 H 7.699548 6.337422 8.754578 7.578577 8.706207 37 H 6.537533 5.502328 7.626161 6.755775 7.725549 38 H 6.922912 5.327670 7.787138 6.403599 7.564815 39 H 8.795926 7.039967 9.685874 8.116408 9.387829 40 H 11.140769 10.254036 12.380402 11.585567 12.589362 41 H 11.208727 9.502868 12.145382 10.583473 11.865331 42 H 9.153948 8.592633 10.284732 9.786830 10.578098 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592704 8.247139 10.320207 9.076939 10.086939 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383306 3.255798 0.000000 34 H 10.010177 2.600610 1.779354 0.000000 35 H 8.253068 3.058782 4.262412 4.742005 0.000000 36 H 9.983784 2.497200 4.715113 4.522251 1.776199 37 H 9.031785 2.474098 4.856211 4.871228 1.774236 38 H 8.735684 4.031688 2.595636 3.460936 3.485601 39 H 10.538136 4.316435 4.524814 4.583167 3.536986 40 H 13.947935 4.492468 6.144168 4.647934 6.436404 41 H 13.011159 5.802993 6.595907 6.117645 5.550403 42 H 11.856073 4.892684 3.584184 2.543371 6.828180 43 H 6.630469 5.142545 4.653827 5.377280 5.923117 44 H 11.075007 6.955243 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856262 7.034238 6.728351 46 H 4.595253 5.568598 4.593322 6.087354 3.763430 47 H 2.674679 8.952490 7.678737 9.101117 8.210804 48 H 2.674657 8.044197 6.785329 8.413048 6.041910 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703821 2.407402 0.000000 40 H 4.931195 6.133243 6.047598 4.950175 0.000000 41 H 4.514495 6.282102 4.762326 2.498997 4.299214 42 H 6.394144 7.165918 4.506787 5.344410 4.653162 43 H 6.815878 5.598964 6.650967 8.332524 9.348862 44 H 7.244245 8.325868 3.662454 4.640432 7.107587 45 H 8.027126 6.782344 7.417415 9.289689 11.168842 46 H 5.484282 4.850990 4.469617 6.040032 9.508688 47 H 9.750156 8.557820 8.798253 10.735747 13.276484 48 H 7.809708 7.143678 6.524932 8.104736 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473567 7.597251 0.000000 44 H 5.767286 4.166342 9.282197 0.000000 45 H 11.639313 9.143344 2.246275 10.010401 0.000000 46 H 8.494870 8.088778 4.796008 7.561339 4.296996 47 H 13.190800 11.066185 4.697556 11.211911 2.451821 48 H 10.536366 10.233427 6.345079 9.105751 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864580772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 362 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3036 1656. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000459 -0.000002902 -0.000001931 2 9 0.000000280 -0.000002221 -0.000000743 3 9 -0.000000209 0.000001152 -0.000000216 4 8 -0.000000204 0.000001368 0.000000586 5 7 -0.000000084 -0.000001057 0.000002845 6 7 0.000000100 -0.000000160 -0.000001252 7 7 -0.000000228 0.000000188 0.000003523 8 7 -0.000000106 -0.000001152 0.000004825 9 7 -0.000000250 0.000002484 -0.000000036 10 6 -0.000000110 -0.000000008 0.000000089 11 6 0.000000099 -0.000000345 -0.000001544 12 6 0.000000081 -0.000001282 0.000001213 13 6 -0.000000145 0.000000290 -0.000000015 14 6 0.000000027 0.000001010 -0.000002629 15 6 0.000000190 -0.000000998 -0.000001553 16 6 0.000000248 -0.000000752 -0.000000504 17 6 -0.000000109 0.000001748 0.000000489 18 6 0.000000222 -0.000001039 -0.000001358 19 6 0.000000139 -0.000000570 -0.000000378 20 6 -0.000000204 0.000002101 0.000000188 21 6 0.000000103 -0.000001834 0.000003445 22 6 0.000000401 -0.000002559 -0.000001708 23 6 -0.000000124 0.000000880 -0.000000090 24 6 0.000000096 -0.000000320 -0.000001076 25 6 -0.000000400 0.000000302 0.000004739 26 6 0.000000236 -0.000001123 -0.000001188 27 6 -0.000000115 0.000001230 -0.000000674 28 6 0.000000108 -0.000000410 -0.000000952 29 6 -0.000000167 0.000001966 -0.000000413 30 6 -0.000000049 0.000001141 -0.000000509 31 6 -0.000000338 0.000001824 -0.000000203 32 1 0.000000293 -0.000001275 -0.000001997 33 1 0.000000087 -0.000001391 0.000001338 34 1 0.000000256 -0.000002352 0.000000774 35 1 -0.000000096 0.000001917 -0.000002259 36 1 0.000000002 0.000001431 -0.000002688 37 1 0.000000147 0.000000665 -0.000003804 38 1 -0.000000247 0.000001390 0.000001653 39 1 -0.000000377 0.000002661 0.000000601 40 1 0.000000199 -0.000001479 -0.000000760 41 1 -0.000000428 0.000003198 0.000000479 42 1 0.000000180 -0.000002896 0.000003132 43 1 0.000000512 -0.000003462 -0.000001849 44 1 -0.000000442 0.000001019 0.000005619 45 1 0.000000362 -0.000002335 -0.000001463 46 1 -0.000000188 0.000001861 -0.000000621 47 1 0.000000163 -0.000001062 -0.000000993 48 1 -0.000000371 0.000003160 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000026 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 135 DE= -2.86D-11 DEPred=-4.32D-12 R= 6.63D+00 Trust test= 6.63D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00051 0.00222 0.00300 0.00354 0.00463 Eigenvalues --- 0.00580 0.00994 0.01239 0.01482 0.01537 Eigenvalues --- 0.01648 0.01796 0.01917 0.01964 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02935 0.03248 0.03831 0.04820 Eigenvalues --- 0.04934 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05735 0.05923 0.06483 0.06753 0.07278 Eigenvalues --- 0.07448 0.08197 0.09214 0.09292 0.12307 Eigenvalues --- 0.12851 0.14605 0.15077 0.15863 0.15990 Eigenvalues --- 0.15994 0.16003 0.16008 0.16014 0.16038 Eigenvalues --- 0.16078 0.16206 0.16271 0.16840 0.17067 Eigenvalues --- 0.17885 0.18421 0.20648 0.21513 0.22020 Eigenvalues --- 0.22493 0.22810 0.23336 0.23904 0.24088 Eigenvalues --- 0.24242 0.24543 0.24720 0.25001 0.25010 Eigenvalues --- 0.25085 0.25941 0.26586 0.26804 0.27259 Eigenvalues --- 0.28323 0.29184 0.29484 0.31104 0.31545 Eigenvalues --- 0.32516 0.33391 0.33905 0.34408 0.34507 Eigenvalues --- 0.34535 0.34583 0.34826 0.35377 0.35411 Eigenvalues --- 0.35416 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35702 0.35960 0.35995 0.36189 0.36592 Eigenvalues --- 0.37295 0.41266 0.42286 0.42631 0.42809 Eigenvalues --- 0.43147 0.44411 0.45239 0.45798 0.46381 Eigenvalues --- 0.46817 0.47195 0.47666 0.47705 0.48027 Eigenvalues --- 0.48701 0.49241 0.50677 0.51349 0.52810 Eigenvalues --- 0.53370 0.55362 0.56373 0.57749 0.61725 Eigenvalues --- 0.63889 0.66524 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.70992881D-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: 0.79607 0.20393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 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0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000004 0.000004 NO Predicted change in Energy=-7.215249D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701229 2.561142 2 9 0 -3.564276 -1.136561 1.728029 3 9 0 -6.998696 -1.092973 -1.444088 4 8 0 -0.864835 0.296945 -1.249643 5 7 0 -2.136039 2.031916 0.742855 6 7 0 1.551060 -1.019856 0.226882 7 7 0 -1.834017 2.740205 -0.365483 8 7 0 -3.515857 3.729759 0.760033 9 7 0 8.659862 0.910526 -1.678160 10 6 0 -1.554994 -0.206808 -0.135051 11 6 0 -0.884039 -1.559997 0.255000 12 6 0 -1.434372 0.798748 1.032770 13 6 0 -3.029967 -0.450541 -0.476199 14 6 0 -0.801516 -2.504263 -0.945463 15 6 0 0.479774 -1.381612 0.865119 16 6 0 -3.962329 -0.899200 0.459710 17 6 0 -3.507836 -0.231888 -1.769788 18 6 0 2.651016 -0.965470 1.052713 19 6 0 -5.296968 -1.122631 0.166479 20 6 0 -4.838914 -0.442213 -2.115266 21 6 0 -3.140291 2.632359 1.397647 22 6 0 2.402193 -1.304149 2.359768 23 6 0 -5.712393 -0.884576 -1.134751 24 6 0 3.947894 -0.566656 0.487970 25 6 0 -2.691349 3.746107 -0.312051 26 6 0 5.110704 -0.517385 1.271338 27 6 0 4.034028 -0.224378 -0.869249 28 6 0 6.322852 -0.138532 0.720278 29 6 0 5.241316 0.155990 -1.432134 30 6 0 6.395158 0.201109 -0.638447 31 6 0 7.643589 0.592206 -1.211630 32 1 0 -1.525263 -2.012115 1.017887 33 1 0 -0.377242 1.029860 1.187203 34 1 0 -1.850607 0.392110 1.954387 35 1 0 -0.146628 -2.086554 -1.711577 36 1 0 -1.792512 -2.664855 -1.377633 37 1 0 -0.401230 -3.472207 -0.633126 38 1 0 -1.066728 1.250788 -1.305412 39 1 0 -2.801720 0.106028 -2.519870 40 1 0 -5.983993 -1.469828 0.928906 41 1 0 -5.197444 -0.269353 -3.123679 42 1 0 -3.552956 2.246168 2.319367 43 1 0 3.084807 -1.343933 3.196544 44 1 0 -2.712765 4.514242 -1.073024 45 1 0 5.075772 -0.778001 2.323885 46 1 0 3.135972 -0.261132 -1.475352 47 1 0 7.215829 -0.104293 1.335097 48 1 0 5.296892 0.418937 -2.483157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057227 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332329 8.711821 3.122602 4.813963 7 N 5.913714 4.733488 6.521545 2.773188 1.349557 8 N 7.137420 4.961898 6.344057 4.780265 2.187891 9 N 9.346041 12.853880 15.787945 9.554054 11.120715 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655154 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080565 6.375375 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016248 4.302278 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968310 4.388137 5.656521 19 C 6.530156 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133879 4.647118 21 C 5.939123 3.807056 6.069666 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124922 5.859973 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635132 11.128238 5.189168 6.620557 25 C 7.055218 5.363243 6.576582 4.013969 2.087977 26 C 4.698414 8.709031 12.423461 6.536478 7.700227 27 C 4.972846 8.081593 11.081782 4.941187 6.764574 28 C 6.072905 9.988340 13.529933 7.465459 8.732937 29 C 6.289797 9.444352 12.303575 6.110504 7.916757 30 C 6.761410 10.323755 13.480320 7.286306 8.834092 31 C 8.185730 11.715224 14.740772 8.513631 10.076403 32 H 2.767326 2.329908 6.071624 3.302971 4.099131 33 H 3.258636 3.891408 7.434633 2.590971 2.072421 34 H 3.393640 2.307539 6.344913 3.353597 2.058699 35 H 4.382890 4.941021 6.928895 2.531852 5.190740 36 H 4.786464 3.888440 5.438711 3.106320 5.164701 37 H 3.829694 4.586409 7.060097 3.847276 5.932811 38 H 5.193027 4.597711 6.379710 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846758 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442254 42 H 5.844782 3.434046 6.098080 4.874762 2.130481 43 H 2.445334 6.812478 11.102950 6.169339 6.683874 44 H 7.989652 6.364161 7.067373 4.607779 3.129213 45 H 4.428913 8.667990 12.652652 7.015442 7.899715 46 H 4.904783 7.478057 10.168797 4.045844 6.162192 47 H 6.771399 10.836542 14.517371 8.493468 9.611013 48 H 7.113952 9.933476 12.431694 6.285166 8.261798 6 7 8 9 10 6 N 0.000000 7 N 5.093890 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608588 10.732770 12.733460 0.000000 10 C 3.231040 2.969148 4.488064 10.391001 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587420 2.425714 3.605245 10.452521 1.545800 13 C 4.669503 3.409313 4.386259 11.830018 1.533406 14 C 3.018687 5.376512 7.009950 10.085400 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519623 4.296037 4.660128 12.929242 2.574570 17 C 5.495455 3.688778 4.700501 12.221554 2.546878 18 C 1.376538 5.988225 7.756363 6.861724 4.435862 19 C 6.849066 5.215027 5.202917 14.224258 3.864197 20 C 6.830161 4.713696 5.236714 13.573426 3.841978 21 C 6.059550 2.196954 1.323589 12.315393 3.594885 22 C 2.313969 6.459820 7.932383 7.769689 4.804957 23 C 7.391218 5.364011 5.450419 14.494116 4.329288 24 C 2.453236 6.715222 8.616309 5.392293 5.549723 25 C 6.403350 1.322766 1.352570 11.779506 4.116815 26 C 3.743585 7.843483 9.628978 4.830630 6.819525 27 C 2.828324 6.593670 8.677011 4.831220 5.637067 28 C 4.877517 8.717828 10.571919 3.509223 7.924438 29 C 4.213423 7.607645 9.709043 3.509459 6.928484 30 C 5.069994 8.616313 10.612980 2.590976 7.976512 31 C 6.464284 9.754737 11.758611 1.162664 9.295772 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973534 2.730991 4.162071 9.481234 2.159816 34 H 4.068079 3.300852 3.916560 11.132570 2.193591 35 H 2.788837 5.287424 7.161708 9.302573 2.828847 36 H 4.057088 5.499168 6.959211 11.051053 2.764492 37 H 3.250396 6.381111 7.969323 10.119478 3.498868 38 H 3.789006 1.921084 4.050876 9.739674 1.932029 39 H 5.268677 3.537898 4.939553 11.520571 2.709161 40 H 7.581051 6.051621 5.758117 15.063378 4.726865 41 H 7.571778 5.289397 5.822702 13.982366 4.712032 42 H 6.410647 3.226026 2.152659 12.919640 4.004137 43 H 3.358020 7.318679 8.674544 7.741225 5.824117 44 H 7.106068 2.102384 2.149528 11.945275 4.950610 45 H 4.108468 8.207050 9.827595 5.631446 7.095047 46 H 2.446468 5.911060 8.072855 5.650422 4.878988 47 H 5.844313 9.637575 11.410510 3.492106 8.893772 48 H 4.842074 7.792477 9.957126 3.492742 7.270041 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486576 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450085 5.905616 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571907 6.187061 4.756951 2.436324 23 C 5.069577 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579419 7.045116 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680354 8.326396 6.619383 4.728362 27 C 5.218735 5.879443 7.078535 5.346603 4.120673 28 C 7.360457 7.819890 9.434201 7.689473 5.975600 29 C 6.581110 7.145187 8.348403 6.620394 5.505804 30 C 7.542311 8.028181 9.449020 7.694505 6.305354 31 C 8.916469 9.353575 10.749558 8.998820 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743845 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130366 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387185 5.615919 43 H 4.944806 5.449402 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356976 6.821663 8.581999 6.943423 4.859582 46 H 4.565266 5.319968 6.249239 4.562480 3.713309 47 H 8.300213 8.702463 10.410428 8.674020 6.872180 48 H 7.043975 7.603677 8.609324 6.935429 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286216 6.826609 4.501886 4.967783 22 C 6.654423 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917261 7.797272 1.469653 9.267142 9.165168 25 C 4.877488 4.314637 7.252751 5.542819 5.040401 26 C 9.117261 9.143806 2.509709 10.483637 10.510453 27 C 8.134079 7.595442 2.481104 9.431175 8.962650 28 C 10.316563 10.141577 3.778455 11.674561 11.520311 29 C 9.455136 8.764253 3.760558 10.735263 10.121045 30 C 10.473499 9.976809 4.270777 11.794321 11.348975 31 C 11.820111 11.195757 5.699069 13.126228 12.557844 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629019 5.466150 5.742805 34 H 2.891524 4.123743 4.787552 4.167548 5.117435 35 H 4.547953 3.839387 4.089614 5.566169 4.988423 36 H 3.346861 3.002574 5.342231 4.128432 3.842499 37 H 4.527260 4.630623 4.294413 5.488909 5.574104 38 H 4.015298 2.893612 4.928912 5.068976 4.213254 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676854 4.781630 7.099881 4.361801 5.342944 43 H 7.572990 8.328508 2.219779 8.915404 9.581951 44 H 5.763337 4.862445 7.957145 6.323671 5.493016 45 H 9.229145 9.525478 2.744169 10.600325 10.868294 46 H 7.384949 6.650394 2.668780 8.634365 8.002567 47 H 11.240525 11.164837 4.653911 12.608440 12.543365 48 H 9.804648 8.857522 4.628133 11.028457 10.178972 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829660 2.537068 9.800788 0.000000 25 C 2.089270 7.654272 5.589881 7.957355 0.000000 26 C 8.832652 3.023195 11.093400 1.402932 9.030864 27 C 8.048019 3.775624 9.772363 1.402361 7.829809 28 C 9.883711 4.406604 12.200199 2.424394 9.869749 29 C 9.186479 4.956929 11.007042 2.425275 8.778992 30 C 10.048953 5.215253 12.166258 2.801318 9.759004 31 C 11.281074 6.619915 13.437599 4.229629 10.842845 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814153 6.125388 4.663109 3.870511 34 H 2.644231 4.596514 5.107455 6.057411 4.134354 35 H 6.395110 4.866672 5.723218 4.890113 6.515689 36 H 6.130184 5.780592 4.312059 6.390240 6.560777 37 H 6.992297 4.638650 5.929243 5.349202 7.579695 38 H 3.676265 5.656382 5.115771 5.627233 3.138913 39 H 4.673747 7.271876 3.372220 7.420033 4.258734 40 H 5.013411 8.508991 2.162167 9.982611 6.291856 41 H 5.752756 9.428334 2.144646 9.837154 5.505423 42 H 1.081205 6.933267 5.137671 8.217588 3.149055 43 H 7.602551 1.080620 9.816408 2.947109 8.460658 44 H 3.135041 8.473520 6.176473 8.521537 1.081467 45 H 8.943834 2.725095 11.329520 2.165031 9.367170 46 H 7.484510 4.041591 8.876838 2.146438 7.167210 47 H 10.711788 5.065638 13.185140 3.407463 10.755968 48 H 9.547037 5.899341 11.167887 3.408633 8.921645 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515975 8.388973 33 H 5.702507 5.026073 6.817215 6.260413 7.062948 34 H 7.053622 6.556058 8.283118 7.862548 8.645919 35 H 6.244966 4.653504 7.180730 5.842691 7.012844 36 H 7.699549 6.337424 8.754581 7.578580 8.706210 37 H 6.537535 5.502332 7.626164 6.755780 7.725553 38 H 6.922913 5.327669 7.787138 6.403597 7.564814 39 H 8.795928 7.039969 9.685876 8.116409 9.387831 40 H 11.140767 10.254035 12.380400 11.585567 12.589361 41 H 11.208728 9.502870 12.145384 10.583475 11.865333 42 H 9.153939 8.592624 10.284721 9.786820 10.578087 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592703 8.247136 10.320204 9.076934 10.086934 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383297 3.255799 0.000000 34 H 10.010168 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262410 4.742005 0.000000 36 H 9.983787 2.497200 4.715113 4.522252 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735682 4.031688 2.595636 3.460937 3.485600 39 H 10.538138 4.316434 4.524815 4.583168 3.536986 40 H 13.947934 4.492468 6.144169 4.647935 6.436406 41 H 13.011162 5.802990 6.595908 6.117647 5.550404 42 H 11.856060 4.892685 3.584182 2.543371 6.828182 43 H 6.630469 5.142544 4.653829 5.377278 5.923117 44 H 11.075001 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856259 7.034232 6.728352 46 H 4.595253 5.568598 4.593314 6.087348 3.763433 47 H 2.674679 8.952491 7.678730 9.101110 8.210807 48 H 2.674657 8.044197 6.785319 8.413041 6.041914 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162435 4.703820 2.407402 0.000000 40 H 4.931199 6.133246 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344415 4.653165 43 H 6.815877 5.598962 6.650972 8.332526 9.348859 44 H 7.244245 8.325868 3.662454 4.640434 7.107584 45 H 8.027128 6.782345 7.417417 9.289691 11.168840 46 H 5.484285 4.850994 4.469616 6.040034 9.508688 47 H 9.750158 8.557823 8.798254 10.735748 13.276482 48 H 7.809711 7.143683 6.524930 8.104738 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473568 7.597248 0.000000 44 H 5.767287 4.166342 9.282202 0.000000 45 H 11.639314 9.143335 2.246276 10.010401 0.000000 46 H 8.494873 8.088771 4.796007 7.561335 4.296996 47 H 13.190802 11.066173 4.697556 11.211908 2.451821 48 H 10.536369 10.233417 6.345079 9.105745 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865016571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3404 3208. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3538 3024. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 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 0.000000443 -0.000002892 -0.000001927 2 9 0.000000287 -0.000002226 -0.000000753 3 9 -0.000000202 0.000001150 -0.000000215 4 8 -0.000000166 0.000001351 0.000000560 5 7 -0.000000123 -0.000001025 0.000002815 6 7 0.000000123 -0.000000192 -0.000001263 7 7 -0.000000141 0.000000207 0.000003479 8 7 -0.000000118 -0.000001169 0.000004829 9 7 -0.000000284 0.000002466 -0.000000034 10 6 -0.000000099 0.000000018 0.000000084 11 6 0.000000110 -0.000000368 -0.000001546 12 6 0.000000089 -0.000001265 0.000001177 13 6 -0.000000150 0.000000302 -0.000000034 14 6 0.000000024 0.000001000 -0.000002653 15 6 0.000000206 -0.000000969 -0.000001530 16 6 0.000000237 -0.000000767 -0.000000436 17 6 -0.000000123 0.000001756 0.000000465 18 6 0.000000194 -0.000001046 -0.000001367 19 6 0.000000143 -0.000000576 -0.000000371 20 6 -0.000000229 0.000002096 0.000000196 21 6 0.000000073 -0.000001816 0.000003451 22 6 0.000000423 -0.000002543 -0.000001715 23 6 -0.000000100 0.000000894 -0.000000125 24 6 0.000000110 -0.000000318 -0.000001045 25 6 -0.000000414 0.000000252 0.000004805 26 6 0.000000179 -0.000001132 -0.000001190 27 6 -0.000000121 0.000001236 -0.000000691 28 6 0.000000085 -0.000000433 -0.000000892 29 6 -0.000000211 0.000001959 -0.000000426 30 6 -0.000000080 0.000001132 -0.000000534 31 6 -0.000000214 0.000001870 -0.000000239 32 1 0.000000286 -0.000001286 -0.000001987 33 1 0.000000091 -0.000001401 0.000001338 34 1 0.000000241 -0.000002367 0.000000799 35 1 -0.000000096 0.000001921 -0.000002252 36 1 0.000000002 0.000001435 -0.000002684 37 1 0.000000141 0.000000673 -0.000003800 38 1 -0.000000259 0.000001395 0.000001676 39 1 -0.000000372 0.000002667 0.000000604 40 1 0.000000202 -0.000001484 -0.000000761 41 1 -0.000000428 0.000003199 0.000000490 42 1 0.000000161 -0.000002893 0.000003130 43 1 0.000000521 -0.000003466 -0.000001837 44 1 -0.000000433 0.000001016 0.000005620 45 1 0.000000360 -0.000002331 -0.000001470 46 1 -0.000000183 0.000001876 -0.000000615 47 1 0.000000186 -0.000001066 -0.000000987 48 1 -0.000000369 0.000003162 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000020 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 74 136 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00051 0.00222 0.00307 0.00354 0.00465 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01537 Eigenvalues --- 0.01648 0.01797 0.01918 0.01966 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02936 0.03247 0.03831 0.04821 Eigenvalues --- 0.04934 0.05008 0.05458 0.05589 0.05639 Eigenvalues --- 0.05735 0.05923 0.06485 0.06753 0.07278 Eigenvalues --- 0.07450 0.08198 0.09215 0.09292 0.12308 Eigenvalues --- 0.12849 0.14605 0.15079 0.15857 0.15989 Eigenvalues --- 0.15994 0.16003 0.16008 0.16013 0.16038 Eigenvalues --- 0.16078 0.16203 0.16271 0.16835 0.17064 Eigenvalues --- 0.17884 0.18422 0.20649 0.21513 0.22021 Eigenvalues --- 0.22493 0.22811 0.23336 0.23903 0.24085 Eigenvalues --- 0.24243 0.24544 0.24722 0.25001 0.25011 Eigenvalues --- 0.25085 0.25941 0.26586 0.26804 0.27260 Eigenvalues --- 0.28325 0.29178 0.29481 0.31099 0.31549 Eigenvalues --- 0.32515 0.33392 0.33904 0.34408 0.34506 Eigenvalues --- 0.34535 0.34583 0.34826 0.35377 0.35410 Eigenvalues --- 0.35416 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35703 0.35960 0.35994 0.36187 0.36592 Eigenvalues --- 0.37285 0.41259 0.42284 0.42635 0.42804 Eigenvalues --- 0.43147 0.44399 0.45229 0.45798 0.46382 Eigenvalues --- 0.46818 0.47188 0.47667 0.47704 0.48024 Eigenvalues --- 0.48701 0.49250 0.50673 0.51306 0.52808 Eigenvalues --- 0.53366 0.55323 0.56365 0.57744 0.61724 Eigenvalues --- 0.63887 0.66486 1.27026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.44499346D-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= 5.13683448D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 -0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D5 -2.81059 0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 -0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00000 -0.00000 -0.98476 D11 1.10157 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0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92406 -0.00000 0.00000 -0.00000 -0.00000 -0.92406 D31 1.24446 -0.00000 0.00000 -0.00000 -0.00000 1.24446 D32 -2.99049 -0.00000 0.00000 -0.00000 -0.00000 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00000 -0.00000 -2.99458 D34 -0.82606 -0.00000 0.00000 -0.00000 -0.00000 -0.82607 D35 1.22217 -0.00000 0.00000 -0.00000 -0.00000 1.22217 D36 1.17255 0.00000 0.00000 -0.00000 -0.00000 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00000 -0.00000 -2.94211 D38 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D39 1.16667 0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09566 D49 0.04991 -0.00000 0.00000 -0.00000 -0.00000 0.04990 D50 1.12690 -0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 -0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 -0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 -0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 -0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91778 -0.00000 0.00000 -0.00001 -0.00001 1.91778 D64 -1.25111 -0.00000 0.00000 -0.00001 -0.00001 -1.25112 D65 -2.18523 -0.00000 0.00000 -0.00001 -0.00001 -2.18524 D66 0.92906 -0.00000 0.00000 -0.00001 -0.00001 0.92905 D67 -0.12012 -0.00000 0.00000 -0.00001 -0.00001 -0.12013 D68 2.99417 -0.00000 0.00000 -0.00001 -0.00001 2.99416 D69 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D87 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D88 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11935 0.00000 0.00000 -0.00000 -0.00000 -3.11936 D90 0.02248 -0.00000 0.00000 -0.00000 -0.00000 0.02248 D91 0.02105 -0.00000 0.00000 -0.00000 -0.00000 0.02104 D92 -3.12030 -0.00000 0.00000 -0.00001 -0.00001 -3.12031 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.763938D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701216 2.561145 2 9 0 -3.564277 -1.136571 1.728025 3 9 0 -6.998693 -1.092977 -1.444096 4 8 0 -0.864835 0.296952 -1.249638 5 7 0 -2.136046 2.031916 0.742861 6 7 0 1.551062 -1.019854 0.226881 7 7 0 -1.834020 2.740210 -0.365473 8 7 0 -3.515868 3.729756 0.760038 9 7 0 8.659867 0.910506 -1.678168 10 6 0 -1.554995 -0.206806 -0.135048 11 6 0 -0.884038 -1.559994 0.255001 12 6 0 -1.434377 0.798748 1.032775 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801512 -2.504257 -0.945464 15 6 0 0.479775 -1.381607 0.865120 16 6 0 -3.962329 -0.899206 0.459707 17 6 0 -3.507835 -0.231883 -1.769788 18 6 0 2.651017 -0.965465 1.052713 19 6 0 -5.296967 -1.122638 0.166474 20 6 0 -4.838911 -0.442209 -2.115269 21 6 0 -3.140303 2.632354 1.397649 22 6 0 2.402194 -1.304137 2.359770 23 6 0 -5.712391 -0.884578 -1.134757 24 6 0 3.947896 -0.566654 0.487969 25 6 0 -2.691355 3.746109 -0.312042 26 6 0 5.110704 -0.517376 1.271338 27 6 0 4.034032 -0.224389 -0.869253 28 6 0 6.322854 -0.138528 0.720277 29 6 0 5.241321 0.155974 -1.432140 30 6 0 6.395162 0.201100 -0.638452 31 6 0 7.643594 0.592191 -1.211636 32 1 0 -1.525260 -2.012114 1.017887 33 1 0 -0.377248 1.029862 1.187211 34 1 0 -1.850614 0.392108 1.954390 35 1 0 -0.146625 -2.086546 -1.711577 36 1 0 -1.792508 -2.664850 -1.377635 37 1 0 -0.401225 -3.472201 -0.633128 38 1 0 -1.066727 1.250795 -1.305404 39 1 0 -2.801719 0.106038 -2.519868 40 1 0 -5.983992 -1.469840 0.928898 41 1 0 -5.197441 -0.269346 -3.123681 42 1 0 -3.552972 2.246160 2.319366 43 1 0 3.084808 -1.343918 3.196546 44 1 0 -2.712768 4.514247 -1.073013 45 1 0 5.075771 -0.777982 2.323887 46 1 0 3.135977 -0.261149 -1.475357 47 1 0 7.215829 -0.104284 1.335097 48 1 0 5.296899 0.418911 -2.483165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596145 4.267136 6.292371 0.000000 5 N 5.057220 3.612436 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711821 3.122602 4.813969 7 N 5.913705 4.733492 6.521548 2.773189 1.349557 8 N 7.137414 4.961902 6.344054 4.780263 2.187891 9 N 9.346041 12.853886 15.787946 9.554059 11.120732 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087518 6.363493 2.390095 3.835016 12 C 3.655148 2.960625 6.377705 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917960 4.080561 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832195 3.016246 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465106 17 C 6.249053 3.613355 3.610214 2.745118 3.649657 18 C 2.535363 6.254215 9.968311 4.388135 5.656524 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647116 21 C 5.939117 3.807059 6.069661 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124918 5.859971 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635135 11.128239 5.189168 6.620565 25 C 7.055210 5.363248 6.576584 4.013968 2.087977 26 C 4.698414 8.709033 12.423461 6.536475 7.700231 27 C 4.972846 8.081598 11.081783 4.941192 6.764590 28 C 6.072905 9.988343 13.529933 7.465459 8.732945 29 C 6.289797 9.444357 12.303576 6.110509 7.916776 30 C 6.761410 10.323759 13.480321 7.286309 8.834106 31 C 8.185730 11.715229 14.740774 8.513634 10.076419 32 H 2.767327 2.329906 6.071626 3.302971 4.099131 33 H 3.258627 3.891408 7.434632 2.590971 2.072420 34 H 3.393636 2.307539 6.344911 3.353597 2.058699 35 H 4.382892 4.941018 6.928893 2.531852 5.190741 36 H 4.786466 3.888434 5.438710 3.106321 5.164700 37 H 3.829700 4.586405 7.060096 3.847276 5.932811 38 H 5.193020 4.597712 6.379712 0.976569 2.439053 39 H 6.457726 4.491120 4.495499 2.324102 3.846755 40 H 6.933488 2.569960 2.608207 5.837238 5.206111 41 H 8.351488 5.192143 2.596899 4.754388 5.442251 42 H 5.844780 3.434047 6.098071 4.874760 2.130481 43 H 2.445334 6.812479 11.102951 6.169334 6.683871 44 H 7.989643 6.364167 7.067377 4.607779 3.129213 45 H 4.428912 8.667990 12.652652 7.015437 7.899713 46 H 4.904783 7.478063 10.168798 4.045852 6.162212 47 H 6.771399 10.836544 14.517371 8.493466 9.611017 48 H 7.113952 9.933482 12.431695 6.285174 8.261821 6 7 8 9 10 6 N 0.000000 7 N 5.093893 0.000000 8 N 6.965403 2.252685 0.000000 9 N 7.608588 10.732784 12.733482 0.000000 10 C 3.231042 2.969149 4.488064 10.391007 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587427 2.425713 3.605245 10.452535 1.545800 13 C 4.669504 3.409316 4.386257 11.830022 1.533406 14 C 3.018684 5.376513 7.009949 10.085394 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519624 4.296041 4.660130 12.929246 2.574569 17 C 5.495455 3.688779 4.700496 12.221556 2.546877 18 C 1.376538 5.988225 7.756367 6.861724 4.435863 19 C 6.849066 5.215032 5.202917 14.224261 3.864196 20 C 6.830161 4.713698 5.236709 13.573427 3.841978 21 C 6.059557 2.196954 1.323589 12.315414 3.594884 22 C 2.313969 6.459814 7.932382 7.769689 4.804956 23 C 7.391219 5.364014 5.450416 14.494118 4.329288 24 C 2.453236 6.715226 8.616318 5.392293 5.549725 25 C 6.403354 1.322766 1.352570 11.779524 4.116816 26 C 3.743584 7.843482 9.628983 4.830631 6.819525 27 C 2.828324 6.593684 8.677029 4.831220 5.637073 28 C 4.877517 8.717831 10.571928 3.509223 7.924440 29 C 4.213424 7.607661 9.709064 3.509459 6.928490 30 C 5.069994 8.616324 10.612998 2.590976 7.976516 31 C 6.464284 9.754750 11.758631 1.162664 9.295778 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973542 2.730989 4.162071 9.481250 2.159816 34 H 4.068086 3.300852 3.916560 11.132585 2.193591 35 H 2.788834 5.287426 7.161707 9.302567 2.828847 36 H 4.057086 5.499169 6.959209 11.051047 2.764492 37 H 3.250392 6.381112 7.969322 10.119468 3.498868 38 H 3.789006 1.921084 4.050875 9.739681 1.932029 39 H 5.268678 3.537897 4.939546 11.520572 2.709161 40 H 7.581052 6.051626 5.758119 15.063381 4.726864 41 H 7.571778 5.289399 5.822695 13.982366 4.712032 42 H 6.410656 3.226026 2.152659 12.919663 4.004135 43 H 3.358020 7.318671 8.674541 7.741225 5.824115 44 H 7.106071 2.102384 2.149528 11.945292 4.950611 45 H 4.108468 8.207042 9.827593 5.631446 7.095045 46 H 2.446468 5.911080 8.072878 5.650422 4.878996 47 H 5.844313 9.637575 11.410516 3.492107 8.893773 48 H 4.842075 7.792499 9.957154 3.492742 7.270050 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570429 3.635352 1.396259 3.628688 4.915856 18 C 3.672386 4.450089 5.905616 4.275576 2.218706 19 C 4.435432 4.400204 2.450312 4.832638 5.824596 20 C 4.744328 4.800105 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609393 6.111047 5.431431 22 C 3.910861 4.571906 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579427 7.045117 5.325966 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680358 8.326397 6.619381 4.728362 27 C 5.218735 5.879458 7.078539 5.346597 4.120673 28 C 7.360457 7.819897 9.434202 7.689471 5.975600 29 C 6.581110 7.145203 8.348407 6.620387 5.505804 30 C 7.542311 8.028193 9.449023 7.694501 6.305354 31 C 8.916469 9.353588 10.749561 8.998814 7.715510 32 H 1.094338 2.812370 2.633430 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762770 1.089947 2.829963 4.230685 3.124626 35 H 2.165285 4.185056 3.537843 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869204 2.130365 3.645986 4.943625 40 H 5.145075 5.084906 3.426300 5.607258 6.464684 41 H 5.629095 5.707679 3.426358 5.391071 7.026979 42 H 5.086416 2.870324 3.919300 6.387183 5.615922 43 H 4.944806 5.449400 7.188717 5.797078 3.496164 44 H 6.481071 4.457977 5.010580 7.275202 6.979239 45 H 6.356976 6.821662 8.581998 6.943424 4.859582 46 H 4.565266 5.319986 6.249244 4.562472 3.713310 47 H 8.300213 8.702467 10.410429 8.674018 6.872180 48 H 7.043975 7.603696 8.609329 6.935420 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286210 6.826615 4.501884 4.967777 22 C 6.654424 7.289130 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645124 1.386525 1.385663 24 C 7.917263 7.797273 1.469653 9.267144 9.165168 25 C 4.877491 4.314636 7.252753 5.542823 5.040400 26 C 9.117262 9.143805 2.509709 10.483638 10.510452 27 C 8.134083 7.595445 2.481104 9.431178 8.962652 28 C 10.316565 10.141577 3.778455 11.674562 11.520310 29 C 9.455140 8.764256 3.760558 10.735266 10.121047 30 C 10.473503 9.976811 4.270777 11.794324 11.348976 31 C 11.820115 11.195758 5.699069 13.126231 12.557845 32 H 2.736683 3.856288 4.305575 3.967599 4.823023 33 H 4.135622 4.487362 3.629024 5.466149 5.742805 34 H 2.891523 4.123742 4.787558 4.167546 5.117434 35 H 4.547950 3.839387 4.089612 5.566167 4.988423 36 H 3.346856 3.002575 5.342230 4.128428 3.842500 37 H 4.527257 4.630624 4.294411 5.488907 5.574105 38 H 4.015300 2.893613 4.928909 5.068977 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165456 8.917687 3.400460 1.084122 42 H 3.676850 4.781623 7.099889 4.361795 5.342935 43 H 7.572991 8.328507 2.219779 8.915405 9.581951 44 H 5.763341 4.862445 7.957144 6.323676 5.493017 45 H 9.229145 9.525476 2.744169 10.600325 10.868292 46 H 7.384954 6.650398 2.668780 8.634368 8.002569 47 H 11.240526 11.164836 4.653910 12.608441 12.543364 48 H 9.804653 8.857527 4.628133 11.028460 10.178974 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039597 8.845012 0.000000 24 C 7.829670 2.537068 9.800789 0.000000 25 C 2.089270 7.654267 5.589882 7.957361 0.000000 26 C 8.832659 3.023194 11.093400 1.402932 9.030865 27 C 8.048037 3.775624 9.772365 1.402361 7.829825 28 C 9.883722 4.406603 12.200200 2.424394 9.869754 29 C 9.186501 4.956929 11.007044 2.425275 8.779011 30 C 10.048970 5.215253 12.166260 2.801318 9.759018 31 C 11.281093 6.619915 13.437600 4.229629 10.842861 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814151 6.125387 4.663119 3.870510 34 H 2.644231 4.596516 5.107453 6.057420 4.134354 35 H 6.395109 4.866673 5.723216 4.890110 6.515689 36 H 6.130181 5.780593 4.312058 6.390238 6.560778 37 H 6.992296 4.638652 5.929242 5.349197 7.579696 38 H 3.676264 5.656376 5.115773 5.627233 3.138912 39 H 4.673741 7.271875 3.372220 7.420033 4.258731 40 H 5.013411 8.508993 2.162167 9.982613 6.291861 41 H 5.752748 9.428333 2.144646 9.837153 5.505421 42 H 1.081205 6.933271 5.137663 8.217601 3.149054 43 H 7.602550 1.080620 9.816409 2.947109 8.460651 44 H 3.135040 8.473513 6.176477 8.521541 1.081467 45 H 8.943834 2.725094 11.329520 2.165031 9.367164 46 H 7.484532 4.041591 8.876841 2.146438 7.167232 47 H 10.711796 5.065638 13.185140 3.407463 10.755970 48 H 9.547063 5.899341 11.167889 3.408633 8.921671 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702512 5.026090 6.817223 6.260432 7.062963 34 H 7.053629 6.556073 8.283127 7.862563 8.645932 35 H 6.244965 4.653497 7.180728 5.842684 7.012839 36 H 7.699548 6.337418 8.754578 7.578574 8.706205 37 H 6.537534 5.502322 7.626160 6.755769 7.725546 38 H 6.922910 5.327677 7.787138 6.403606 7.564819 39 H 8.795926 7.039971 9.685875 8.116412 9.387832 40 H 11.140769 10.254038 12.380403 11.585570 12.589364 41 H 11.208727 9.502871 12.145383 10.583476 11.865333 42 H 9.153949 8.592644 10.284734 9.786842 10.578107 43 H 2.914422 4.322626 4.250861 5.322120 5.296483 44 H 9.592701 8.247150 10.320207 9.076952 10.086946 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383313 3.255798 0.000000 34 H 10.010182 2.600610 1.779354 0.000000 35 H 8.253065 3.058782 4.262413 4.742006 0.000000 36 H 9.983782 2.497201 4.715113 4.522251 1.776199 37 H 9.031781 2.474098 4.856211 4.871228 1.774236 38 H 8.735688 4.031688 2.595635 3.460936 3.485601 39 H 10.538139 4.316436 4.524814 4.583167 3.536988 40 H 13.947937 4.492468 6.144168 4.647934 6.436403 41 H 13.011162 5.802994 6.595907 6.117644 5.550405 42 H 11.856082 4.892684 3.584184 2.543371 6.828180 43 H 6.630469 5.142545 4.653825 5.377279 5.923118 44 H 11.075016 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856257 7.034234 6.728353 46 H 4.595253 5.568598 4.593336 6.087364 3.763423 47 H 2.674679 8.952490 7.678736 9.101117 8.210805 48 H 2.674657 8.044196 6.785342 8.413058 6.041905 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162439 4.703823 2.407403 0.000000 40 H 4.931194 6.133242 6.047599 4.950175 0.000000 41 H 4.514497 6.282103 4.762327 2.498997 4.299214 42 H 6.394143 7.165918 4.506786 5.344407 4.653161 43 H 6.815878 5.598966 6.650965 8.332524 9.348861 44 H 7.244246 8.325868 3.662454 4.640431 7.107591 45 H 8.027128 6.782348 7.417410 9.289687 11.168841 46 H 5.484277 4.850980 4.469629 6.040038 9.508691 47 H 9.750157 8.557821 8.798251 10.735747 13.276484 48 H 7.809703 7.143669 6.524943 8.104742 11.935998 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473567 7.597251 0.000000 44 H 5.767287 4.166341 9.282193 0.000000 45 H 11.639312 9.143339 2.246275 10.010392 0.000000 46 H 8.494874 8.088793 4.796008 7.561356 4.296996 47 H 13.190801 11.066185 4.697555 11.211907 2.451821 48 H 10.536371 10.233443 6.345079 9.105771 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863485615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1472 484. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000002928 -0.000001887 2 9 0.000000255 -0.000002206 -0.000000788 3 9 -0.000000289 0.000001145 -0.000000239 4 8 -0.000000208 0.000001398 0.000000577 5 7 -0.000000180 -0.000001015 0.000002926 6 7 0.000000144 -0.000000139 -0.000001207 7 7 -0.000000188 0.000000109 0.000003491 8 7 -0.000000059 -0.000001217 0.000004863 9 7 -0.000000340 0.000002465 0.000000013 10 6 -0.000000217 -0.000000032 0.000000092 11 6 0.000000076 -0.000000332 -0.000001573 12 6 0.000000075 -0.000001288 0.000001231 13 6 -0.000000220 0.000000267 -0.000000017 14 6 0.000000022 0.000001031 -0.000002624 15 6 0.000000205 -0.000000996 -0.000001590 16 6 0.000000408 -0.000000701 -0.000000550 17 6 0.000000003 0.000001728 0.000000628 18 6 0.000000246 -0.000001034 -0.000001401 19 6 0.000000143 -0.000000581 -0.000000316 20 6 -0.000000143 0.000002128 0.000000102 21 6 0.000000157 -0.000001839 0.000003421 22 6 0.000000407 -0.000002553 -0.000001749 23 6 -0.000000129 0.000000868 -0.000000045 24 6 0.000000102 -0.000000325 -0.000001066 25 6 -0.000000471 0.000000396 0.000004728 26 6 0.000000126 -0.000001156 -0.000001219 27 6 -0.000000157 0.000001198 -0.000000555 28 6 0.000000077 -0.000000471 -0.000000749 29 6 -0.000000351 0.000001973 -0.000000532 30 6 -0.000000200 0.000001106 -0.000000439 31 6 0.000000092 0.000001953 -0.000000417 32 1 0.000000291 -0.000001281 -0.000001988 33 1 0.000000097 -0.000001395 0.000001331 34 1 0.000000272 -0.000002339 0.000000762 35 1 -0.000000101 0.000001909 -0.000002249 36 1 0.000000008 0.000001426 -0.000002689 37 1 0.000000154 0.000000658 -0.000003802 38 1 -0.000000241 0.000001369 0.000001643 39 1 -0.000000409 0.000002653 0.000000574 40 1 0.000000183 -0.000001475 -0.000000762 41 1 -0.000000444 0.000003192 0.000000470 42 1 0.000000197 -0.000002886 0.000003112 43 1 0.000000504 -0.000003464 -0.000001848 44 1 -0.000000438 0.000001019 0.000005599 45 1 0.000000373 -0.000002347 -0.000001488 46 1 -0.000000171 0.000001880 -0.000000627 47 1 0.000000222 -0.000001065 -0.000000998 48 1 -0.000000340 0.000003192 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000056 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 74 137 Trust test= 0.00D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00051 0.00211 0.00284 0.00355 0.00461 Eigenvalues --- 0.00577 0.00993 0.01240 0.01482 0.01538 Eigenvalues --- 0.01649 0.01796 0.01918 0.01964 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02204 0.02209 0.02229 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02481 Eigenvalues --- 0.02521 0.02935 0.03248 0.03831 0.04824 Eigenvalues --- 0.04933 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05736 0.05923 0.06474 0.06754 0.07278 Eigenvalues --- 0.07456 0.08198 0.09222 0.09292 0.12304 Eigenvalues --- 0.12872 0.14603 0.15089 0.15885 0.15988 Eigenvalues --- 0.15994 0.16003 0.16008 0.16012 0.16037 Eigenvalues --- 0.16081 0.16223 0.16271 0.16846 0.17071 Eigenvalues --- 0.17887 0.18424 0.20664 0.21513 0.22014 Eigenvalues --- 0.22492 0.22809 0.23336 0.23907 0.24082 Eigenvalues --- 0.24244 0.24558 0.24726 0.25002 0.25012 Eigenvalues --- 0.25086 0.25941 0.26582 0.26807 0.27270 Eigenvalues --- 0.28335 0.29215 0.29482 0.31115 0.31565 Eigenvalues --- 0.32515 0.33405 0.33899 0.34410 0.34507 Eigenvalues --- 0.34535 0.34588 0.34826 0.35377 0.35411 Eigenvalues --- 0.35418 0.35479 0.35495 0.35559 0.35586 Eigenvalues --- 0.35710 0.35960 0.35993 0.36190 0.36592 Eigenvalues --- 0.37386 0.41238 0.42278 0.42635 0.42830 Eigenvalues --- 0.43148 0.44508 0.45203 0.45800 0.46411 Eigenvalues --- 0.46822 0.47186 0.47671 0.47709 0.48023 Eigenvalues --- 0.48752 0.49313 0.50728 0.51449 0.52814 Eigenvalues --- 0.53358 0.55360 0.56355 0.57747 0.61770 Eigenvalues --- 0.63894 0.66637 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.07468378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07840 0.92160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 -0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 -0.00000 0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A29 2.02989 0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92533 0.00000 -0.00000 0.00000 -0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.453049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701218 2.561145 2 9 0 -3.564277 -1.136567 1.728026 3 9 0 -6.998693 -1.092977 -1.444094 4 8 0 -0.864835 0.296950 -1.249639 5 7 0 -2.136044 2.031916 0.742859 6 7 0 1.551062 -1.019855 0.226882 7 7 0 -1.834019 2.740209 -0.365477 8 7 0 -3.515866 3.729757 0.760034 9 7 0 8.659865 0.910512 -1.678167 10 6 0 -1.554995 -0.206806 -0.135049 11 6 0 -0.884038 -1.559995 0.255002 12 6 0 -1.434376 0.798749 1.032774 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801513 -2.504259 -0.945462 15 6 0 0.479775 -1.381608 0.865121 16 6 0 -3.962329 -0.899204 0.459708 17 6 0 -3.507835 -0.231886 -1.769788 18 6 0 2.651017 -0.965466 1.052714 19 6 0 -5.296967 -1.122636 0.166475 20 6 0 -4.838912 -0.442212 -2.115268 21 6 0 -3.140300 2.632356 1.397647 22 6 0 2.402194 -1.304139 2.359770 23 6 0 -5.712392 -0.884579 -1.134755 24 6 0 3.947895 -0.566655 0.487969 25 6 0 -2.691353 3.746108 -0.312047 26 6 0 5.110705 -0.517385 1.271336 27 6 0 4.034029 -0.224379 -0.869250 28 6 0 6.322855 -0.138536 0.720276 29 6 0 5.241318 0.155985 -1.432137 30 6 0 6.395161 0.201102 -0.638451 31 6 0 7.643592 0.592195 -1.211635 32 1 0 -1.525261 -2.012113 1.017889 33 1 0 -0.377247 1.029862 1.187209 34 1 0 -1.850613 0.392110 1.954389 35 1 0 -0.146626 -2.086549 -1.711575 36 1 0 -1.792509 -2.664852 -1.377632 37 1 0 -0.401226 -3.472203 -0.633125 38 1 0 -1.066727 1.250793 -1.305406 39 1 0 -2.801719 0.106034 -2.519868 40 1 0 -5.983992 -1.469837 0.928900 41 1 0 -5.197441 -0.269350 -3.123681 42 1 0 -3.552969 2.246163 2.319364 43 1 0 3.084808 -1.343920 3.196546 44 1 0 -2.712767 4.514245 -1.073019 45 1 0 5.075774 -0.777999 2.323884 46 1 0 3.135973 -0.261133 -1.475353 47 1 0 7.215832 -0.104298 1.335093 48 1 0 5.296894 0.418929 -2.483160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596147 4.267136 6.292371 0.000000 5 N 5.057222 3.612436 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711821 3.122602 4.813968 7 N 5.913707 4.733491 6.521548 2.773189 1.349557 8 N 7.137416 4.961901 6.344054 4.780263 2.187891 9 N 9.346041 12.853884 15.787946 9.554057 11.120727 10 C 3.849514 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655150 2.960625 6.377705 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080561 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465106 17 C 6.249054 3.613355 3.610214 2.745118 3.649658 18 C 2.535363 6.254214 9.968311 4.388136 5.656524 19 C 6.530157 2.332563 2.343222 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647116 21 C 5.939119 3.807058 6.069662 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124919 5.859972 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635134 11.128238 5.189168 6.620563 25 C 7.055213 5.363246 6.576584 4.013969 2.087977 26 C 4.698414 8.709034 12.423462 6.536477 7.700234 27 C 4.972846 8.081595 11.081781 4.941189 6.764582 28 C 6.072905 9.988343 13.529934 7.465460 8.732946 29 C 6.289797 9.444354 12.303574 6.110506 7.916767 30 C 6.761410 10.323758 13.480321 7.286307 8.834102 31 C 8.185730 11.715228 14.740773 8.513633 10.076415 32 H 2.767327 2.329906 6.071625 3.302971 4.099131 33 H 3.258630 3.891408 7.434632 2.590971 2.072420 34 H 3.393638 2.307539 6.344912 3.353597 2.058699 35 H 4.382892 4.941018 6.928893 2.531852 5.190741 36 H 4.786466 3.888435 5.438710 3.106322 5.164701 37 H 3.829698 4.586406 7.060096 3.847276 5.932811 38 H 5.193021 4.597712 6.379711 0.976569 2.439053 39 H 6.457726 4.491120 4.495499 2.324102 3.846756 40 H 6.933488 2.569960 2.608207 5.837238 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844781 3.434046 6.098073 4.874760 2.130481 43 H 2.445334 6.812479 11.102951 6.169335 6.683872 44 H 7.989645 6.364165 7.067376 4.607779 3.129213 45 H 4.428913 8.667992 12.652653 7.015441 7.899721 46 H 4.904783 7.478059 10.168796 4.045845 6.162199 47 H 6.771399 10.836545 14.517372 8.493469 9.611022 48 H 7.113952 9.933479 12.431693 6.285169 8.261809 6 7 8 9 10 6 N 0.000000 7 N 5.093892 0.000000 8 N 6.965401 2.252685 0.000000 9 N 7.608588 10.732780 12.733476 0.000000 10 C 3.231042 2.969149 4.488064 10.391005 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587425 2.425713 3.605245 10.452531 1.545800 13 C 4.669504 3.409315 4.386257 11.830020 1.533406 14 C 3.018685 5.376513 7.009949 10.085395 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519623 4.296040 4.660129 12.929245 2.574569 17 C 5.495455 3.688779 4.700497 12.221555 2.546877 18 C 1.376538 5.988225 7.756367 6.861724 4.435863 19 C 6.849066 5.215031 5.202917 14.224259 3.864196 20 C 6.830161 4.713698 5.236710 13.573426 3.841978 21 C 6.059555 2.196954 1.323589 12.315409 3.594884 22 C 2.313969 6.459816 7.932383 7.769689 4.804956 23 C 7.391218 5.364014 5.450417 14.494117 4.329288 24 C 2.453236 6.715225 8.616316 5.392293 5.549725 25 C 6.403353 1.322766 1.352570 11.779519 4.116815 26 C 3.743584 7.843486 9.628986 4.830631 6.819527 27 C 2.828324 6.593676 8.677020 4.831220 5.637070 28 C 4.877517 8.717834 10.571930 3.509223 7.924441 29 C 4.213424 7.607652 9.709054 3.509459 6.928487 30 C 5.069994 8.616321 10.612993 2.590976 7.976515 31 C 6.464284 9.754746 11.758626 1.162664 9.295776 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973540 2.730989 4.162071 9.481246 2.159816 34 H 4.068085 3.300852 3.916560 11.132581 2.193591 35 H 2.788835 5.287425 7.161707 9.302568 2.828847 36 H 4.057086 5.499169 6.959210 11.051049 2.764492 37 H 3.250393 6.381112 7.969322 10.119470 3.498868 38 H 3.789006 1.921084 4.050875 9.739679 1.932029 39 H 5.268677 3.537898 4.939547 11.520571 2.709161 40 H 7.581052 6.051625 5.758119 15.063380 4.726864 41 H 7.571778 5.289399 5.822696 13.982365 4.712032 42 H 6.410654 3.226026 2.152659 12.919657 4.004136 43 H 3.358020 7.318673 8.674542 7.741225 5.824116 44 H 7.106070 2.102384 2.149528 11.945286 4.950611 45 H 4.108468 8.207051 9.827602 5.631446 7.095048 46 H 2.446468 5.911066 8.072863 5.650422 4.878990 47 H 5.844313 9.637580 11.410522 3.492107 8.893775 48 H 4.842075 7.792486 9.957139 3.492742 7.270045 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450089 5.905616 4.275577 2.218706 19 C 4.435432 4.400204 2.450312 4.832638 5.824596 20 C 4.744327 4.800105 2.441085 4.681995 6.168761 21 C 4.896137 2.530894 3.609394 6.111047 5.431430 22 C 3.910861 4.571906 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579425 7.045117 5.325966 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680360 8.326398 6.619380 4.728362 27 C 5.218735 5.879451 7.078537 5.346600 4.120673 28 C 7.360457 7.819897 9.434203 7.689470 5.975600 29 C 6.581110 7.145196 8.348404 6.620390 5.505804 30 C 7.542311 8.028190 9.449022 7.694502 6.305354 31 C 8.916469 9.353585 10.749560 8.998816 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762770 1.089946 2.829964 4.230685 3.124626 35 H 2.165285 4.185056 3.537843 1.091004 2.743845 36 H 2.170604 4.234955 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869205 2.130365 3.645985 4.943625 40 H 5.145075 5.084906 3.426300 5.607259 6.464684 41 H 5.629094 5.707679 3.426358 5.391070 7.026979 42 H 5.086415 2.870324 3.919300 6.387183 5.615921 43 H 4.944806 5.449401 7.188718 5.797078 3.496164 44 H 6.481071 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821668 8.582001 6.943421 4.859582 46 H 4.565266 5.319975 6.249240 4.562477 3.713309 47 H 8.300213 8.702470 10.410430 8.674017 6.872180 48 H 7.043975 7.603686 8.609325 6.935425 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286211 6.826614 4.501884 4.967778 22 C 6.654424 7.289130 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645124 1.386525 1.385663 24 C 7.917262 7.797272 1.469653 9.267143 9.165168 25 C 4.877490 4.314636 7.252753 5.542822 5.040400 26 C 9.117263 9.143806 2.509709 10.483639 10.510453 27 C 8.134080 7.595442 2.481104 9.431176 8.962650 28 C 10.316566 10.141578 3.778455 11.674562 11.520311 29 C 9.455138 8.764254 3.760558 10.735264 10.121045 30 C 10.473501 9.976810 4.270777 11.794323 11.348975 31 C 11.820113 11.195757 5.699069 13.126230 12.557844 32 H 2.736683 3.856287 4.305575 3.967599 4.823022 33 H 4.135622 4.487362 3.629023 5.466149 5.742805 34 H 2.891523 4.123742 4.787557 4.167547 5.117434 35 H 4.547950 3.839387 4.089612 5.566167 4.988422 36 H 3.346857 3.002575 5.342230 4.128429 3.842500 37 H 4.527258 4.630624 4.294411 5.488907 5.574105 38 H 4.015299 2.893613 4.928910 5.068977 4.213255 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165456 8.917687 3.400460 1.084122 42 H 3.676850 4.781624 7.099888 4.361796 5.342937 43 H 7.572991 8.328508 2.219779 8.915405 9.581951 44 H 5.763340 4.862446 7.957145 6.323675 5.493017 45 H 9.229147 9.525478 2.744169 10.600327 10.868294 46 H 7.384950 6.650393 2.668780 8.634365 8.002566 47 H 11.240527 11.164838 4.653911 12.608442 12.543365 48 H 9.804650 8.857523 4.628133 11.028457 10.178971 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039598 8.845012 0.000000 24 C 7.829668 2.537068 9.800788 0.000000 25 C 2.089270 7.654268 5.589882 7.957360 0.000000 26 C 8.832662 3.023195 11.093401 1.402932 9.030869 27 C 8.048028 3.775624 9.772363 1.402361 7.829816 28 C 9.883723 4.406604 12.200200 2.424394 9.869757 29 C 9.186491 4.956929 11.007042 2.425275 8.779001 30 C 10.048966 5.215253 12.166259 2.801318 9.759014 31 C 11.281088 6.619915 13.437599 4.229629 10.842856 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814152 6.125387 4.663117 3.870510 34 H 2.644231 4.596516 5.107453 6.057418 4.134354 35 H 6.395109 4.866673 5.723216 4.890110 6.515689 36 H 6.130182 5.780593 4.312058 6.390238 6.560778 37 H 6.992296 4.638651 5.929242 5.349198 7.579696 38 H 3.676264 5.656378 5.115773 5.627233 3.138912 39 H 4.673742 7.271875 3.372220 7.420033 4.258732 40 H 5.013411 8.508993 2.162167 9.982612 6.291860 41 H 5.752750 9.428334 2.144646 9.837153 5.505421 42 H 1.081205 6.933271 5.137664 8.217598 3.149054 43 H 7.602551 1.080620 9.816409 2.947109 8.460653 44 H 3.135041 8.473515 6.176476 8.521540 1.081467 45 H 8.943842 2.725095 11.329522 2.165031 9.367174 46 H 7.484518 4.041591 8.876838 2.146438 7.167217 47 H 10.711800 5.065638 13.185141 3.407463 10.755976 48 H 9.547050 5.899341 11.167887 3.408633 8.921656 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702515 5.026082 6.817224 6.260424 7.062959 34 H 7.053630 6.556067 8.283127 7.862557 8.645929 35 H 6.244964 4.653500 7.180727 5.842687 7.012840 36 H 7.699547 6.337421 8.754578 7.578576 8.706206 37 H 6.537531 5.502327 7.626159 6.755773 7.725547 38 H 6.922913 5.327671 7.787140 6.403601 7.564817 39 H 8.795927 7.039969 9.685876 8.116409 9.387831 40 H 11.140769 10.254036 12.380403 11.585568 12.589363 41 H 11.208728 9.502869 12.145383 10.583474 11.865333 42 H 9.153951 8.592635 10.284735 9.786833 10.578102 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592706 8.247141 10.320210 9.076942 10.086942 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383309 3.255798 0.000000 34 H 10.010179 2.600611 1.779354 0.000000 35 H 8.253067 3.058782 4.262412 4.742005 0.000000 36 H 9.983783 2.497200 4.715113 4.522251 1.776199 37 H 9.031783 2.474098 4.856211 4.871228 1.774236 38 H 8.735686 4.031688 2.595635 3.460936 3.485601 39 H 10.538138 4.316436 4.524814 4.583167 3.536987 40 H 13.947936 4.492468 6.144169 4.647934 6.436403 41 H 13.011161 5.802993 6.595907 6.117645 5.550404 42 H 11.856077 4.892684 3.584184 2.543371 6.828180 43 H 6.630469 5.142545 4.653827 5.377279 5.923118 44 H 11.075011 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841222 5.856264 7.034239 6.728350 46 H 4.595253 5.568598 4.593323 6.087355 3.763429 47 H 2.674679 8.952490 7.678739 9.101119 8.210803 48 H 2.674657 8.044197 6.785331 8.413050 6.041910 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162439 4.703822 2.407403 0.000000 40 H 4.931195 6.133243 6.047598 4.950175 0.000000 41 H 4.514496 6.282102 4.762327 2.498997 4.299214 42 H 6.394144 7.165918 4.506786 5.344408 4.653162 43 H 6.815878 5.598965 6.650966 8.332524 9.348861 44 H 7.244246 8.325868 3.662454 4.640432 7.107589 45 H 8.027126 6.782342 7.417416 9.289690 11.168842 46 H 5.484282 4.850989 4.469618 6.040034 9.508688 47 H 9.750155 8.557817 8.798255 10.735748 13.276484 48 H 7.809708 7.143676 6.524934 8.104738 11.935995 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473568 7.597251 0.000000 44 H 5.767287 4.166341 9.282196 0.000000 45 H 11.639314 9.143346 2.246275 10.010403 0.000000 46 H 8.494871 8.088780 4.796008 7.561340 4.296996 47 H 13.190802 11.066189 4.697556 11.211914 2.451821 48 H 10.536368 10.233430 6.345079 9.105755 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864113036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3135 590. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000470 -0.000002894 -0.000001932 2 9 0.000000323 -0.000002237 -0.000000651 3 9 -0.000000060 0.000001175 -0.000000177 4 8 -0.000000212 0.000001353 0.000000552 5 7 0.000000002 -0.000000986 0.000002647 6 7 0.000000060 -0.000000175 -0.000001262 7 7 -0.000000278 0.000000317 0.000003463 8 7 -0.000000156 -0.000001087 0.000004826 9 7 -0.000000279 0.000002473 -0.000000024 10 6 0.000000052 0.000000035 0.000000088 11 6 0.000000150 -0.000000368 -0.000001553 12 6 0.000000078 -0.000001309 0.000001244 13 6 0.000000064 0.000000338 0.000000037 14 6 0.000000041 0.000001015 -0.000002627 15 6 0.000000209 -0.000000976 -0.000001559 16 6 0.000000032 -0.000000833 -0.000000356 17 6 -0.000000301 0.000001772 0.000000208 18 6 0.000000208 -0.000001046 -0.000001336 19 6 0.000000032 -0.000000556 -0.000000532 20 6 -0.000000287 0.000002055 0.000000294 21 6 -0.000000027 -0.000001847 0.000003609 22 6 0.000000383 -0.000002567 -0.000001695 23 6 -0.000000087 0.000000895 -0.000000118 24 6 0.000000088 -0.000000313 -0.000001099 25 6 -0.000000229 0.000000105 0.000004718 26 6 0.000000243 -0.000001130 -0.000001163 27 6 -0.000000093 0.000001238 -0.000000705 28 6 0.000000123 -0.000000402 -0.000000963 29 6 -0.000000166 0.000001961 -0.000000403 30 6 -0.000000085 0.000001139 -0.000000523 31 6 -0.000000284 0.000001841 -0.000000227 32 1 0.000000251 -0.000001287 -0.000001977 33 1 0.000000081 -0.000001406 0.000001323 34 1 0.000000233 -0.000002378 0.000000817 35 1 -0.000000097 0.000001923 -0.000002255 36 1 -0.000000029 0.000001426 -0.000002700 37 1 0.000000141 0.000000676 -0.000003800 38 1 -0.000000267 0.000001394 0.000001680 39 1 -0.000000344 0.000002672 0.000000597 40 1 0.000000236 -0.000001471 -0.000000765 41 1 -0.000000394 0.000003198 0.000000519 42 1 0.000000152 -0.000002915 0.000003177 43 1 0.000000514 -0.000003462 -0.000001846 44 1 -0.000000453 0.000001023 0.000005626 45 1 0.000000356 -0.000002335 -0.000001456 46 1 -0.000000191 0.000001861 -0.000000617 47 1 0.000000170 -0.000001062 -0.000000988 48 1 -0.000000370 0.000003157 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000018 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 74 138 DE= 1.50D-11 DEPred=-3.45D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00052 0.00223 0.00304 0.00354 0.00463 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01537 Eigenvalues --- 0.01648 0.01797 0.01917 0.01965 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02935 0.03248 0.03831 0.04819 Eigenvalues --- 0.04935 0.05008 0.05458 0.05589 0.05639 Eigenvalues --- 0.05735 0.05923 0.06485 0.06753 0.07278 Eigenvalues --- 0.07447 0.08198 0.09213 0.09292 0.12307 Eigenvalues --- 0.12848 0.14604 0.15078 0.15855 0.15990 Eigenvalues --- 0.15994 0.16003 0.16008 0.16013 0.16038 Eigenvalues --- 0.16078 0.16203 0.16271 0.16837 0.17066 Eigenvalues --- 0.17885 0.18421 0.20648 0.21513 0.22020 Eigenvalues --- 0.22493 0.22810 0.23335 0.23903 0.24088 Eigenvalues --- 0.24243 0.24545 0.24716 0.25000 0.25010 Eigenvalues --- 0.25085 0.25941 0.26590 0.26803 0.27258 Eigenvalues --- 0.28326 0.29173 0.29482 0.31101 0.31547 Eigenvalues --- 0.32516 0.33391 0.33907 0.34407 0.34507 Eigenvalues --- 0.34535 0.34582 0.34826 0.35377 0.35411 Eigenvalues --- 0.35416 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35702 0.35960 0.35995 0.36187 0.36592 Eigenvalues --- 0.37281 0.41264 0.42286 0.42634 0.42804 Eigenvalues --- 0.43146 0.44397 0.45244 0.45800 0.46380 Eigenvalues --- 0.46817 0.47193 0.47666 0.47705 0.48027 Eigenvalues --- 0.48697 0.49241 0.50670 0.51327 0.52812 Eigenvalues --- 0.53373 0.55356 0.56373 0.57747 0.61720 Eigenvalues --- 0.63889 0.66494 1.27028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.93357870D-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: 0.73120 0.26880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 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3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.469154D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701236 2.561140 2 9 0 -3.564274 -1.136557 1.728030 3 9 0 -6.998698 -1.092970 -1.444082 4 8 0 -0.864836 0.296942 -1.249647 5 7 0 -2.136035 2.031916 0.742852 6 7 0 1.551060 -1.019857 0.226881 7 7 0 -1.834016 2.740204 -0.365488 8 7 0 -3.515851 3.729761 0.760033 9 7 0 8.659860 0.910535 -1.678155 10 6 0 -1.554994 -0.206810 -0.135053 11 6 0 -0.884040 -1.559999 0.254998 12 6 0 -1.434369 0.798747 1.032767 13 6 0 -3.029968 -0.450541 -0.476199 14 6 0 -0.801517 -2.504265 -0.945465 15 6 0 0.479773 -1.381615 0.865117 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507838 -0.231891 -1.769788 18 6 0 2.651015 -0.965473 1.052712 19 6 0 -5.296968 -1.122627 0.166483 20 6 0 -4.838916 -0.442214 -2.115264 21 6 0 -3.140284 2.632361 1.397646 22 6 0 2.402193 -1.304155 2.359766 23 6 0 -5.712395 -0.884574 -1.134747 24 6 0 3.947893 -0.566656 0.487971 25 6 0 -2.691347 3.746106 -0.312054 26 6 0 5.110702 -0.517384 1.271339 27 6 0 4.034027 -0.224377 -0.869248 28 6 0 6.322851 -0.138529 0.720281 29 6 0 5.241316 0.155994 -1.432132 30 6 0 6.395157 0.201113 -0.638444 31 6 0 7.643588 0.592213 -1.211626 32 1 0 -1.525264 -2.012116 1.017885 33 1 0 -0.377238 1.029858 1.187197 34 1 0 -1.850602 0.392111 1.954385 35 1 0 -0.146629 -2.086557 -1.711579 36 1 0 -1.792513 -2.664856 -1.377635 37 1 0 -0.401232 -3.472209 -0.633127 38 1 0 -1.066729 1.250785 -1.305417 39 1 0 -2.801723 0.106024 -2.519871 40 1 0 -5.983993 -1.469822 0.928912 41 1 0 -5.197447 -0.269356 -3.123677 42 1 0 -3.552947 2.246172 2.319369 43 1 0 3.084807 -1.343941 3.196543 44 1 0 -2.712764 4.514241 -1.073028 45 1 0 5.075770 -0.778002 2.323886 46 1 0 3.135972 -0.261132 -1.475352 47 1 0 7.215827 -0.104290 1.335100 48 1 0 5.296891 0.418942 -2.483154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596154 4.267136 6.292371 0.000000 5 N 5.057230 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332327 8.711821 3.122603 4.813960 7 N 5.913718 4.733485 6.521543 2.773188 1.349557 8 N 7.137422 4.961896 6.344059 4.780265 2.187891 9 N 9.346041 12.853877 15.787947 9.554054 11.120707 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655157 2.960624 6.377707 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080567 6.375377 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016249 4.302278 16 C 5.222211 1.350340 3.589083 3.734585 3.465104 17 C 6.249054 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968310 4.388139 5.656518 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647119 21 C 5.939124 3.807054 6.069668 4.200001 1.340823 22 C 1.710497 6.002159 10.143501 5.124925 5.859974 23 C 7.489829 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635129 11.128239 5.189169 6.620553 25 C 7.055222 5.363240 6.576582 4.013970 2.087977 26 C 4.698414 8.709027 12.423461 6.536479 7.700223 27 C 4.972846 8.081591 11.081783 4.941188 6.764569 28 C 6.072905 9.988336 13.529933 7.465460 8.732931 29 C 6.289797 9.444349 12.303577 6.110504 7.916751 30 C 6.761410 10.323751 13.480322 7.286306 8.834085 31 C 8.185730 11.715221 14.740774 8.513631 10.076396 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258641 3.891408 7.434633 2.590970 2.072421 34 H 3.393640 2.307539 6.344914 3.353597 2.058699 35 H 4.382889 4.941023 6.928898 2.531851 5.190740 36 H 4.786462 3.888444 5.438713 3.106319 5.164701 37 H 3.829691 4.586412 7.060098 3.847275 5.932811 38 H 5.193031 4.597710 6.379709 0.976569 2.439055 39 H 6.457728 4.491120 4.495499 2.324102 3.846760 40 H 6.933484 2.569960 2.608207 5.837237 5.206108 41 H 8.351487 5.192143 2.596899 4.754387 5.442255 42 H 5.844782 3.434045 6.098084 4.874762 2.130481 43 H 2.445334 6.812475 11.102948 6.169342 6.683875 44 H 7.989656 6.364159 7.067371 4.607780 3.129213 45 H 4.428913 8.667986 12.652651 7.015443 7.899711 46 H 4.904783 7.478056 10.168799 4.045844 6.162187 47 H 6.771399 10.836538 14.517371 8.493469 9.611007 48 H 7.113952 9.933474 12.431696 6.285166 8.261791 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965393 2.252685 0.000000 9 N 7.608589 10.732764 12.733450 0.000000 10 C 3.231039 2.969148 4.488065 10.391000 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587416 2.425713 3.605245 10.452514 1.545800 13 C 4.669503 3.409312 4.386260 11.830017 1.533405 14 C 3.018688 5.376512 7.009951 10.085403 2.550058 15 C 1.298410 4.884404 6.488623 8.867694 2.553584 16 C 5.519622 4.296035 4.660128 12.929241 2.574569 17 C 5.495455 3.688778 4.700504 12.221556 2.546877 18 C 1.376538 5.988225 7.756360 6.861724 4.435862 19 C 6.849065 5.215025 5.202917 14.224257 3.864196 20 C 6.830161 4.713695 5.236717 13.573428 3.841977 21 C 6.059546 2.196954 1.323589 12.315383 3.594886 22 C 2.313969 6.459823 7.932383 7.769689 4.804958 23 C 7.391218 5.364009 5.450421 14.494117 4.329288 24 C 2.453236 6.715221 8.616304 5.392293 5.549722 25 C 6.403348 1.322766 1.352570 11.779499 4.116815 26 C 3.743585 7.843481 9.628972 4.830630 6.819524 27 C 2.828324 6.593667 8.677005 4.831220 5.637066 28 C 4.877517 8.717825 10.571911 3.509223 7.924437 29 C 4.213424 7.607640 9.709035 3.509460 6.928482 30 C 5.069994 8.616309 10.612972 2.590976 7.976510 31 C 6.464284 9.754732 11.758602 1.162664 9.295771 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973529 2.730991 4.162071 9.481225 2.159816 34 H 4.068074 3.300852 3.916559 11.132562 2.193591 35 H 2.788839 5.287424 7.161709 9.302576 2.828847 36 H 4.057089 5.499167 6.959213 11.051056 2.764492 37 H 3.250398 6.381111 7.969323 10.119482 3.498868 38 H 3.789006 1.921084 4.050877 9.739673 1.932029 39 H 5.268678 3.537899 4.939557 11.520573 2.709161 40 H 7.581051 6.051619 5.758116 15.063377 4.726864 41 H 7.571779 5.289397 5.822706 13.982369 4.712032 42 H 6.410642 3.226026 2.152659 12.919628 4.004138 43 H 3.358020 7.318683 8.674544 7.741225 5.824118 44 H 7.106067 2.102384 2.149528 11.945269 4.950610 45 H 4.108468 8.207049 9.827590 5.631446 7.095046 46 H 2.446468 5.911057 8.072851 5.650423 4.878987 47 H 5.844313 9.637572 11.410502 3.492106 8.893771 48 H 4.842075 7.792472 9.957119 3.492742 7.270040 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395177 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672387 4.450082 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431428 22 C 3.910861 4.571906 6.187061 4.756950 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579415 7.045115 5.325970 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680349 8.326396 6.619384 4.728362 27 C 5.218735 5.879438 7.078536 5.346605 4.120673 28 C 7.360458 7.819884 9.434200 7.689475 5.975600 29 C 6.581111 7.145181 8.348403 6.620396 5.505804 30 C 7.542312 8.028175 9.449019 7.694508 6.305354 31 C 8.916470 9.353569 10.749557 8.998823 7.715510 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185055 3.537846 1.091004 2.743845 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220059 2.409688 2.726980 3.781574 3.745987 39 H 3.762053 3.869207 2.130366 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464682 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919307 6.387187 5.615917 43 H 4.944806 5.449402 7.188718 5.797076 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356977 6.821659 8.581998 6.943424 4.859582 46 H 4.565266 5.319964 6.249240 4.562482 3.713309 47 H 8.300214 8.702457 10.410428 8.674022 6.872180 48 H 7.043976 7.603671 8.609324 6.935431 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814406 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286219 6.826605 4.501887 4.967787 22 C 6.654422 7.289131 1.372956 8.007529 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797273 1.469653 9.267142 9.165169 25 C 4.877486 4.314638 7.252751 5.542817 5.040402 26 C 9.117259 9.143806 2.509709 10.483636 10.510453 27 C 8.134078 7.595444 2.481104 9.431175 8.962652 28 C 10.316561 10.141578 3.778455 11.674559 11.520312 29 C 9.455135 8.764255 3.760558 10.735263 10.121047 30 C 10.473498 9.976811 4.270777 11.794320 11.348977 31 C 11.820109 11.195758 5.699069 13.126227 12.557846 32 H 2.736682 3.856283 4.305575 3.967597 4.823018 33 H 4.135622 4.487363 3.629015 5.466150 5.742806 34 H 2.891524 4.123744 4.787547 4.167548 5.117437 35 H 4.547955 3.839388 4.089615 5.566172 4.988425 36 H 3.346864 3.002573 5.342232 4.128435 3.842499 37 H 4.527261 4.630622 4.294414 5.488911 5.574104 38 H 4.015297 2.893611 4.928914 5.068975 4.213253 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781634 7.099875 4.361803 5.342949 43 H 7.572989 8.328509 2.219779 8.915401 9.581951 44 H 5.763335 4.862446 7.957145 6.323668 5.493016 45 H 9.229142 9.525478 2.744169 10.600323 10.868293 46 H 7.384949 6.650395 2.668780 8.634366 8.002569 47 H 11.240523 11.164838 4.653911 12.608438 12.543366 48 H 9.804648 8.857524 4.628133 11.028457 10.178975 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039604 8.845010 0.000000 24 C 7.829654 2.537068 9.800788 0.000000 25 C 2.089270 7.654274 5.589880 7.957353 0.000000 26 C 8.832645 3.023195 11.093399 1.402932 9.030861 27 C 8.048012 3.775624 9.772364 1.402361 7.829805 28 C 9.883703 4.406604 12.200199 2.424394 9.869745 29 C 9.186471 4.956929 11.007043 2.425275 8.778987 30 C 10.048944 5.215253 12.166259 2.801318 9.758999 31 C 11.281064 6.619915 13.437600 4.229629 10.842838 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814154 6.125388 4.663104 3.870511 34 H 2.644231 4.596511 5.107456 6.057405 4.134354 35 H 6.395110 4.866672 5.723220 4.890115 6.515690 36 H 6.130186 5.780592 4.312061 6.390242 6.560777 37 H 6.992297 4.638649 5.929243 5.349204 7.579696 38 H 3.676266 5.656386 5.115770 5.627234 3.138914 39 H 4.673751 7.271878 3.372220 7.420035 4.258737 40 H 5.013411 8.508989 2.162167 9.982609 6.291853 41 H 5.752760 9.428334 2.144646 9.837155 5.505424 42 H 1.081205 6.933263 5.137675 8.217580 3.149055 43 H 7.602550 1.080620 9.816407 2.947109 8.460661 44 H 3.135041 8.473523 6.176472 8.521536 1.081467 45 H 8.943827 2.725095 11.329519 2.165031 9.367168 46 H 7.484505 4.041591 8.876840 2.146438 7.167207 47 H 10.711779 5.065638 13.185140 3.407463 10.755964 48 H 9.547029 5.899341 11.167889 3.408633 8.921639 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702502 5.026065 6.817209 6.260405 7.062940 34 H 7.053615 6.556052 8.283111 7.862541 8.645912 35 H 6.244968 4.653506 7.180733 5.842694 7.012847 36 H 7.699551 6.337426 8.754583 7.578583 8.706212 37 H 6.537538 5.502335 7.626167 6.755783 7.725557 38 H 6.922914 5.327669 7.787139 6.403596 7.564814 39 H 8.795930 7.039972 9.685878 8.116412 9.387833 40 H 11.140765 10.254035 12.380398 11.585566 12.589360 41 H 11.208730 9.502873 12.145386 10.583478 11.865336 42 H 9.153930 8.592617 10.284710 9.786810 10.578077 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592702 8.247133 10.320201 9.076930 10.086930 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383289 3.255800 0.000000 34 H 10.010160 2.600612 1.779354 0.000000 35 H 8.253074 3.058782 4.262408 4.742004 0.000000 36 H 9.983790 2.497201 4.715112 4.522254 1.776199 37 H 9.031794 2.474098 4.856209 4.871228 1.774236 38 H 8.735681 4.031688 2.595636 3.460937 3.485599 39 H 10.538140 4.316432 4.524815 4.583170 3.536986 40 H 13.947933 4.492467 6.144169 4.647936 6.436409 41 H 13.011165 5.802988 6.595908 6.117648 5.550406 42 H 11.856049 4.892686 3.584182 2.543370 6.828182 43 H 6.630469 5.142544 4.653832 5.377276 5.923116 44 H 11.074996 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841222 5.856255 7.034225 6.728354 46 H 4.595253 5.568599 4.593306 6.087342 3.763436 47 H 2.674679 8.952491 7.678724 9.101102 8.210809 48 H 2.674657 8.044198 6.785311 8.413034 6.041917 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703819 2.407402 0.000000 40 H 4.931203 6.133248 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394150 7.165921 4.506789 5.344419 4.653167 43 H 6.815876 5.598961 6.650976 8.332527 9.348856 44 H 7.244244 8.325868 3.662455 4.640436 7.107581 45 H 8.027129 6.782347 7.417419 9.289692 11.168837 46 H 5.484287 4.850997 4.469615 6.040037 9.508689 47 H 9.750160 8.557826 8.798254 10.735750 13.276479 48 H 7.809714 7.143687 6.524928 8.104740 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473568 7.597244 0.000000 44 H 5.767288 4.166342 9.282206 0.000000 45 H 11.639315 9.143326 2.246275 10.010400 0.000000 46 H 8.494876 8.088764 4.796008 7.561333 4.296996 47 H 13.190804 11.066162 4.697556 11.211905 2.451821 48 H 10.536373 10.233408 6.345079 9.105740 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865723816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3379 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2620 2170. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000444 -0.000002876 -0.000001941 2 9 0.000000332 -0.000002240 -0.000000684 3 9 -0.000000046 0.000001169 -0.000000170 4 8 -0.000000146 0.000001317 0.000000548 5 7 0.000000011 -0.000001033 0.000002633 6 7 0.000000113 -0.000000214 -0.000001291 7 7 -0.000000196 0.000000376 0.000003418 8 7 -0.000000169 -0.000001101 0.000004808 9 7 -0.000000287 0.000002462 -0.000000040 10 6 0.000000087 0.000000076 0.000000057 11 6 0.000000163 -0.000000408 -0.000001544 12 6 0.000000099 -0.000001294 0.000001172 13 6 0.000000044 0.000000355 0.000000007 14 6 0.000000037 0.000000983 -0.000002664 15 6 0.000000213 -0.000000947 -0.000001498 16 6 -0.000000033 -0.000000875 -0.000000246 17 6 -0.000000357 0.000001790 0.000000141 18 6 0.000000164 -0.000001047 -0.000001344 19 6 0.000000074 -0.000000554 -0.000000520 20 6 -0.000000333 0.000002040 0.000000342 21 6 -0.000000095 -0.000001761 0.000003582 22 6 0.000000419 -0.000002540 -0.000001707 23 6 -0.000000066 0.000000919 -0.000000198 24 6 0.000000105 -0.000000313 -0.000001049 25 6 -0.000000260 0.000000033 0.000004825 26 6 0.000000183 -0.000001131 -0.000001167 27 6 -0.000000089 0.000001258 -0.000000748 28 6 0.000000097 -0.000000429 -0.000000909 29 6 -0.000000194 0.000001953 -0.000000395 30 6 -0.000000087 0.000001133 -0.000000581 31 6 -0.000000245 0.000001862 -0.000000207 32 1 0.000000252 -0.000001289 -0.000001971 33 1 0.000000097 -0.000001405 0.000001335 34 1 0.000000204 -0.000002403 0.000000847 35 1 -0.000000092 0.000001933 -0.000002254 36 1 -0.000000023 0.000001439 -0.000002687 37 1 0.000000131 0.000000687 -0.000003794 38 1 -0.000000282 0.000001414 0.000001712 39 1 -0.000000320 0.000002678 0.000000630 40 1 0.000000235 -0.000001482 -0.000000760 41 1 -0.000000391 0.000003200 0.000000528 42 1 0.000000139 -0.000002912 0.000003165 43 1 0.000000523 -0.000003467 -0.000001837 44 1 -0.000000442 0.000001016 0.000005640 45 1 0.000000364 -0.000002332 -0.000001465 46 1 -0.000000186 0.000001877 -0.000000605 47 1 0.000000185 -0.000001072 -0.000000983 48 1 -0.000000375 0.000003157 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000030 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 74 139 Trust test= 0.00D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00052 0.00223 0.00313 0.00354 0.00466 Eigenvalues --- 0.00582 0.00994 0.01239 0.01482 0.01536 Eigenvalues --- 0.01648 0.01798 0.01919 0.01968 0.02072 Eigenvalues --- 0.02109 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02936 0.03247 0.03831 0.04822 Eigenvalues --- 0.04935 0.05008 0.05458 0.05589 0.05639 Eigenvalues --- 0.05735 0.05922 0.06490 0.06753 0.07278 Eigenvalues --- 0.07449 0.08198 0.09214 0.09292 0.12309 Eigenvalues --- 0.12843 0.14606 0.15078 0.15853 0.15990 Eigenvalues --- 0.15994 0.16003 0.16008 0.16013 0.16038 Eigenvalues --- 0.16078 0.16202 0.16271 0.16835 0.17062 Eigenvalues --- 0.17883 0.18422 0.20649 0.21513 0.22022 Eigenvalues --- 0.22494 0.22811 0.23335 0.23902 0.24088 Eigenvalues --- 0.24244 0.24542 0.24719 0.25000 0.25010 Eigenvalues --- 0.25085 0.25942 0.26591 0.26803 0.27260 Eigenvalues --- 0.28324 0.29170 0.29482 0.31100 0.31553 Eigenvalues --- 0.32515 0.33392 0.33909 0.34407 0.34506 Eigenvalues --- 0.34535 0.34582 0.34826 0.35377 0.35409 Eigenvalues --- 0.35415 0.35479 0.35495 0.35556 0.35586 Eigenvalues --- 0.35703 0.35960 0.35995 0.36183 0.36592 Eigenvalues --- 0.37257 0.41257 0.42280 0.42635 0.42787 Eigenvalues --- 0.43146 0.44375 0.45251 0.45801 0.46375 Eigenvalues --- 0.46819 0.47196 0.47668 0.47704 0.48029 Eigenvalues --- 0.48694 0.49231 0.50662 0.51298 0.52811 Eigenvalues --- 0.53373 0.55349 0.56375 0.57743 0.61713 Eigenvalues --- 0.63890 0.66479 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.34179852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.15185040D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 -0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00001 0.00001 -0.73054 D7 1.39071 -0.00000 0.00000 0.00000 0.00000 1.39072 D8 3.10537 0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00001 -0.00001 -0.98476 D11 1.10157 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0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00001 -0.00001 -0.92406 D31 1.24446 -0.00000 0.00000 -0.00001 -0.00001 1.24446 D32 -2.99049 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00001 -0.00001 -2.99459 D34 -0.82606 -0.00000 0.00000 -0.00001 -0.00001 -0.82607 D35 1.22217 -0.00000 0.00000 -0.00001 -0.00001 1.22216 D36 1.17256 0.00000 0.00000 -0.00001 -0.00001 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00001 -0.00001 -2.94212 D38 -0.89388 0.00000 0.00000 -0.00001 -0.00001 -0.89388 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09566 D49 0.04991 -0.00000 0.00000 -0.00000 -0.00000 0.04990 D50 1.12691 -0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 -0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98611 D53 2.15946 -0.00000 0.00000 -0.00001 -0.00001 2.15945 D54 1.12691 0.00000 0.00000 -0.00000 -0.00000 1.12691 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 -0.00000 -0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91779 -0.00000 0.00000 -0.00001 -0.00001 1.91777 D64 -1.25111 -0.00000 0.00000 -0.00001 -0.00001 -1.25112 D65 -2.18523 -0.00000 0.00000 -0.00002 -0.00002 -2.18524 D66 0.92906 -0.00000 0.00000 -0.00002 -0.00002 0.92905 D67 -0.12012 -0.00000 0.00000 -0.00002 -0.00002 -0.12013 D68 2.99417 -0.00000 0.00000 -0.00002 -0.00002 2.99416 D69 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D87 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11936 0.00000 0.00000 0.00001 0.00001 -3.11935 D90 0.02248 0.00000 0.00000 0.00001 0.00001 0.02249 D91 0.02105 -0.00000 0.00000 0.00001 0.00001 0.02106 D92 -3.12031 -0.00000 0.00000 0.00001 0.00001 -3.12030 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.683241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750658 -1.701201 2.561151 2 9 0 -3.564279 -1.136577 1.728022 3 9 0 -6.998688 -1.092984 -1.444106 4 8 0 -0.864833 0.296957 -1.249632 5 7 0 -2.136053 2.031916 0.742865 6 7 0 1.551064 -1.019853 0.226884 7 7 0 -1.834022 2.740213 -0.365467 8 7 0 -3.515880 3.729753 0.760035 9 7 0 8.659870 0.910490 -1.678178 10 6 0 -1.554996 -0.206803 -0.135044 11 6 0 -0.884036 -1.559991 0.255005 12 6 0 -1.434383 0.798750 1.032780 13 6 0 -3.029966 -0.450540 -0.476199 14 6 0 -0.801510 -2.504254 -0.945459 15 6 0 0.479776 -1.381601 0.865124 16 6 0 -3.962329 -0.899210 0.459704 17 6 0 -3.507832 -0.231881 -1.769788 18 6 0 2.651019 -0.965460 1.052715 19 6 0 -5.296966 -1.122644 0.166467 20 6 0 -4.838907 -0.442209 -2.115273 21 6 0 -3.140315 2.632351 1.397648 22 6 0 2.402195 -1.304124 2.359773 23 6 0 -5.712388 -0.884583 -1.134764 24 6 0 3.947898 -0.566654 0.487968 25 6 0 -2.691360 3.746110 -0.312039 26 6 0 5.110709 -0.517385 1.271333 27 6 0 4.034031 -0.224383 -0.869253 28 6 0 6.322859 -0.138541 0.720271 29 6 0 5.241321 0.155976 -1.432142 30 6 0 6.395165 0.201092 -0.638457 31 6 0 7.643597 0.592179 -1.211644 32 1 0 -1.525258 -2.012111 1.017892 33 1 0 -0.377255 1.029866 1.187220 34 1 0 -1.850623 0.392108 1.954393 35 1 0 -0.146623 -2.086542 -1.711572 36 1 0 -1.792505 -2.664849 -1.377629 37 1 0 -0.401221 -3.472197 -0.633123 38 1 0 -1.066726 1.250800 -1.305396 39 1 0 -2.801715 0.106043 -2.519866 40 1 0 -5.983992 -1.469850 0.928889 41 1 0 -5.197435 -0.269345 -3.123685 42 1 0 -3.552989 2.246154 2.319361 43 1 0 3.084809 -1.343900 3.196550 44 1 0 -2.712770 4.514249 -1.073009 45 1 0 5.075777 -0.777996 2.323882 46 1 0 3.135974 -0.261136 -1.475354 47 1 0 7.215836 -0.104304 1.335087 48 1 0 5.296896 0.418917 -2.483166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744391 4.675411 0.000000 4 O 4.596140 4.267136 6.292372 0.000000 5 N 5.057215 3.612439 6.180054 2.931915 0.000000 6 N 2.560017 5.332333 8.711820 3.122602 4.813975 7 N 5.913697 4.733496 6.521552 2.773189 1.349557 8 N 7.137410 4.961905 6.344051 4.780262 2.187891 9 N 9.346041 12.853891 15.787943 9.554059 11.120746 10 C 3.849510 2.893565 5.668576 1.404423 2.473907 11 C 2.830278 3.087517 6.363493 2.390095 3.835016 12 C 3.655144 2.960626 6.377704 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917963 4.080556 6.375371 2.818388 5.020785 15 C 1.747005 4.142344 7.832195 3.016243 4.302280 16 C 5.222213 1.350340 3.589083 3.734586 3.465107 17 C 6.249053 3.613356 3.610214 2.745119 3.649655 18 C 2.535363 6.254218 9.968311 4.388133 5.656529 19 C 6.530160 2.332563 2.343221 4.864607 4.502761 20 C 7.395757 4.108252 2.353429 4.133880 4.647114 21 C 5.939115 3.807061 6.069656 4.199997 1.340823 22 C 1.710497 6.002166 10.143505 5.124913 5.859971 23 C 7.489833 3.587954 1.339288 4.990794 4.982131 24 C 3.975881 7.635139 11.128238 5.189166 6.620573 25 C 7.055204 5.363252 6.576586 4.013968 2.087977 26 C 4.698414 8.709040 12.423463 6.536476 7.700244 27 C 4.972846 8.081600 11.081779 4.941189 6.764595 28 C 6.072905 9.988350 13.529934 7.465459 8.732959 29 C 6.289797 9.444359 12.303571 6.110507 7.916783 30 C 6.761410 10.323764 13.480319 7.286308 8.834118 31 C 8.185730 11.715234 14.740771 8.513634 10.076432 32 H 2.767328 2.329904 6.071628 3.302971 4.099130 33 H 3.258619 3.891409 7.434631 2.590972 2.072420 34 H 3.393635 2.307540 6.344909 3.353597 2.058699 35 H 4.382894 4.941014 6.928888 2.531853 5.190741 36 H 4.786469 3.888427 5.438706 3.106324 5.164700 37 H 3.829705 4.586400 7.060094 3.847277 5.932811 38 H 5.193012 4.597713 6.379713 0.976569 2.439052 39 H 6.457725 4.491120 4.495499 2.324103 3.846752 40 H 6.933491 2.569960 2.608207 5.837238 5.206112 41 H 8.351489 5.192143 2.596899 4.754389 5.442249 42 H 5.844780 3.434047 6.098063 4.874758 2.130481 43 H 2.445334 6.812483 11.102953 6.169329 6.683869 44 H 7.989635 6.364171 7.067380 4.607778 3.129213 45 H 4.428913 8.667999 12.652655 7.015438 7.899729 46 H 4.904783 7.478062 10.168792 4.045846 6.162211 47 H 6.771399 10.836553 14.517373 8.493468 9.611035 48 H 7.113952 9.933483 12.431689 6.285171 8.261826 6 7 8 9 10 6 N 0.000000 7 N 5.093896 0.000000 8 N 6.965409 2.252685 0.000000 9 N 7.608588 10.732794 12.733500 0.000000 10 C 3.231044 2.969150 4.488063 10.391010 0.000000 11 C 2.494444 4.447382 5.929843 10.046224 1.559949 12 C 3.587434 2.425713 3.605245 10.452547 1.545800 13 C 4.669505 3.409318 4.386255 11.830022 1.533406 14 C 3.018681 5.376515 7.009947 10.085389 2.550058 15 C 1.298410 4.884401 6.488625 8.867694 2.553583 16 C 5.519625 4.296044 4.660130 12.929249 2.574570 17 C 5.495455 3.688781 4.700491 12.221554 2.546878 18 C 1.376538 5.988225 7.756373 6.861724 4.435864 19 C 6.849067 5.215036 5.202917 14.224261 3.864196 20 C 6.830160 4.713700 5.236704 13.573424 3.841978 21 C 6.059564 2.196954 1.323589 12.315433 3.594883 22 C 2.313969 6.459809 7.932383 7.769689 4.804955 23 C 7.391218 5.364018 5.450413 14.494115 4.329288 24 C 2.453236 6.715230 8.616328 5.392293 5.549727 25 C 6.403358 1.322766 1.352570 11.779537 4.116815 26 C 3.743584 7.843490 9.628999 4.830631 6.819529 27 C 2.828324 6.593684 8.677034 4.831220 5.637073 28 C 4.877517 8.717841 10.571947 3.509223 7.924444 29 C 4.213423 7.607664 9.709072 3.509459 6.928491 30 C 5.069994 8.616332 10.613012 2.590976 7.976519 31 C 6.464284 9.754759 11.758648 1.162664 9.295781 32 H 3.327766 4.959194 6.082603 10.933766 2.142261 33 H 2.973551 2.730988 4.162072 9.481265 2.159816 34 H 4.068095 3.300852 3.916560 11.132599 2.193591 35 H 2.788831 5.287427 7.161705 9.302561 2.828846 36 H 4.057083 5.499172 6.959206 11.051042 2.764492 37 H 3.250387 6.381113 7.969321 10.119459 3.498868 38 H 3.789006 1.921084 4.050873 9.739684 1.932029 39 H 5.268676 3.537897 4.939540 11.520568 2.709161 40 H 7.581053 6.051631 5.758121 15.063383 4.726864 41 H 7.571777 5.289400 5.822688 13.982360 4.712032 42 H 6.410665 3.226026 2.152659 12.919685 4.004134 43 H 3.358020 7.318664 8.674540 7.741225 5.824114 44 H 7.106074 2.102384 2.149528 11.945302 4.950611 45 H 4.108467 8.207053 9.827614 5.631447 7.095050 46 H 2.446468 5.911075 8.072875 5.650422 4.878994 47 H 5.844313 9.637588 11.410539 3.492107 8.893778 48 H 4.842074 7.792500 9.957158 3.492742 7.270049 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066589 0.000000 15 C 1.504677 2.906208 3.870958 2.486012 0.000000 16 C 3.155063 3.098709 1.395178 3.813323 4.486577 17 C 3.570430 3.635352 1.396259 3.628688 4.915856 18 C 3.672386 4.450095 5.905617 4.275575 2.218706 19 C 4.435432 4.400204 2.450312 4.832634 5.824597 20 C 4.744329 4.800104 2.441085 4.681994 6.168761 21 C 4.896137 2.530894 3.609390 6.111046 5.431433 22 C 3.910861 4.571906 6.187061 4.756953 2.436324 23 C 5.069577 5.082635 2.795977 5.174543 6.526061 24 C 4.938479 5.579435 7.045118 5.325963 3.582492 25 C 5.634062 3.474976 4.213487 6.560473 6.142901 26 C 6.169029 6.680370 8.326399 6.619376 4.728362 27 C 5.218734 5.879463 7.078538 5.346595 4.120673 28 C 7.360457 7.819909 9.434205 7.689466 5.975600 29 C 6.581110 7.145210 8.348406 6.620384 5.505804 30 C 7.542311 8.028203 9.449024 7.694496 6.305354 31 C 8.916469 9.353600 10.749562 8.998809 7.715510 32 H 1.094338 2.812369 2.633431 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149496 2.579423 34 H 2.762770 1.089947 2.829962 4.230685 3.124630 35 H 2.165285 4.185058 3.537841 1.091004 2.743844 36 H 2.170604 4.234955 2.692034 1.092993 3.440920 37 H 2.162965 4.699324 4.008159 1.093023 2.718730 38 H 3.220058 2.409687 2.726983 3.781577 3.745980 39 H 3.762056 3.869203 2.130365 3.645988 4.943625 40 H 5.145075 5.084907 3.426300 5.607254 6.464685 41 H 5.629096 5.707678 3.426358 5.391071 7.026979 42 H 5.086415 2.870324 3.919295 6.387180 5.615925 43 H 4.944807 5.449399 7.188717 5.797080 3.496164 44 H 6.481071 4.457976 5.010581 7.275202 6.979238 45 H 6.356976 6.821676 8.582002 6.943419 4.859582 46 H 4.565266 5.319987 6.249240 4.562472 3.713309 47 H 8.300213 8.702482 10.410433 8.674012 6.872180 48 H 7.043974 7.603701 8.609327 6.935418 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640213 6.814404 0.000000 19 C 1.384617 2.782722 7.998787 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745313 4.286204 6.826622 4.501882 4.967771 22 C 6.654426 7.289129 1.372956 8.007534 8.555846 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917265 7.797271 1.469653 9.267145 9.165167 25 C 4.877494 4.314634 7.252755 5.542826 5.040399 26 C 9.117267 9.143805 2.509709 10.483642 10.510452 27 C 8.134082 7.595441 2.481104 9.431176 8.962647 28 C 10.316570 10.141577 3.778455 11.674565 11.520310 29 C 9.455140 8.764252 3.760558 10.735264 10.121042 30 C 10.473505 9.976809 4.270777 11.794324 11.348973 31 C 11.820117 11.195756 5.699069 13.126232 12.557842 32 H 2.736684 3.856291 4.305575 3.967600 4.823026 33 H 4.135622 4.487362 3.629030 5.466149 5.742804 34 H 2.891522 4.123740 4.787566 4.167545 5.117432 35 H 4.547946 3.839385 4.089610 5.566162 4.988419 36 H 3.346851 3.002576 5.342228 4.128422 3.842500 37 H 4.527254 4.630625 4.294409 5.488903 5.574105 38 H 4.015301 2.893614 4.928907 5.068979 4.213257 39 H 3.351925 1.084164 6.606342 3.866825 2.148122 40 H 2.152413 3.866108 8.650615 1.083441 3.410892 41 H 3.842251 2.165455 8.917685 3.400460 1.084122 42 H 3.676846 4.781615 7.099900 4.361790 5.342926 43 H 7.572994 8.328506 2.219779 8.915408 9.581951 44 H 5.763345 4.862445 7.957144 6.323680 5.493018 45 H 9.229151 9.525478 2.744169 10.600331 10.868294 46 H 7.384951 6.650391 2.668780 8.634364 8.002563 47 H 11.240532 11.164837 4.653910 12.608446 12.543365 48 H 9.804652 8.857521 4.628133 11.028457 10.178968 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039592 8.845013 0.000000 24 C 7.829681 2.537068 9.800788 0.000000 25 C 2.089270 7.654263 5.589884 7.957366 0.000000 26 C 8.832677 3.023194 11.093401 1.402932 9.030876 27 C 8.048044 3.775624 9.772361 1.402361 7.829826 28 C 9.883742 4.406604 12.200200 2.424394 9.869768 29 C 9.186510 4.956929 11.007040 2.425275 8.779015 30 C 10.048986 5.215253 12.166258 2.801318 9.759028 31 C 11.281111 6.619915 13.437599 4.229629 10.842873 32 H 4.931902 4.210319 4.841209 5.685561 6.023754 33 H 3.201053 3.814149 6.125387 4.663129 3.870509 34 H 2.644232 4.596520 5.107451 6.057431 4.134354 35 H 6.395107 4.866673 5.723211 4.890106 6.515689 36 H 6.130178 5.780594 4.312054 6.390235 6.560778 37 H 6.992294 4.638654 5.929240 5.349192 7.579695 38 H 3.676262 5.656370 5.115775 5.627232 3.138911 39 H 4.673734 7.271872 3.372220 7.420030 4.258727 40 H 5.013410 8.508997 2.162167 9.982615 6.291865 41 H 5.752741 9.428333 2.144646 9.837151 5.505419 42 H 1.081205 6.933277 5.137655 8.217615 3.149054 43 H 7.602552 1.080620 9.816411 2.947109 8.460646 44 H 3.135040 8.473508 6.176480 8.521544 1.081467 45 H 8.943856 2.725095 11.329523 2.165031 9.367178 46 H 7.484532 4.041591 8.876835 2.146438 7.167226 47 H 10.711819 5.065638 13.185142 3.407463 10.755987 48 H 9.547070 5.899341 11.167884 3.408633 8.921672 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137017 8.074143 7.515974 8.388972 33 H 5.702526 5.026099 6.817239 6.260442 7.062976 34 H 7.053643 6.556080 8.283142 7.862572 8.645945 35 H 6.244960 4.653495 7.180722 5.842680 7.012834 36 H 7.699543 6.337416 8.754573 7.578571 8.706201 37 H 6.537525 5.502319 7.626151 6.755764 7.725538 38 H 6.922912 5.327674 7.787140 6.403605 7.564820 39 H 8.795925 7.039966 9.685873 8.116407 9.387828 40 H 11.140773 10.254037 12.380407 11.585569 12.589366 41 H 11.208726 9.502865 12.145380 10.583470 11.865329 42 H 9.153970 8.592653 10.284758 9.786854 10.578125 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592711 8.247149 10.320218 9.076953 10.086954 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383328 3.255796 0.000000 34 H 10.010196 2.600609 1.779354 0.000000 35 H 8.253060 3.058782 4.262416 4.742006 0.000000 36 H 9.983777 2.497200 4.715114 4.522249 1.776199 37 H 9.031773 2.474098 4.856212 4.871228 1.774236 38 H 8.735690 4.031688 2.595635 3.460936 3.485602 39 H 10.538135 4.316439 4.524814 4.583165 3.536987 40 H 13.947939 4.492469 6.144168 4.647933 6.436398 41 H 13.011157 5.802997 6.595907 6.117643 5.550402 42 H 11.856103 4.892682 3.584186 2.543372 6.828178 43 H 6.630469 5.142546 4.653822 5.377282 5.923119 44 H 11.075025 6.955245 4.764892 5.186570 7.110789 45 H 4.579412 6.841222 5.856273 7.034251 6.728347 46 H 4.595253 5.568597 4.593339 6.087368 3.763423 47 H 2.674679 8.952490 7.678753 9.101134 8.210799 48 H 2.674657 8.044196 6.785351 8.413066 6.041902 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982998 4.816799 0.000000 39 H 3.162444 4.703825 2.407403 0.000000 40 H 4.931187 6.133238 6.047600 4.950175 0.000000 41 H 4.514498 6.282104 4.762328 2.498998 4.299214 42 H 6.394137 7.165916 4.506784 5.344400 4.653157 43 H 6.815880 5.598968 6.650957 8.332521 9.348866 44 H 7.244247 8.325868 3.662453 4.640429 7.107596 45 H 8.027123 6.782338 7.417413 9.289688 11.168848 46 H 5.484277 4.850981 4.469622 6.040031 9.508688 47 H 9.750151 8.557810 8.798255 10.735746 13.276489 48 H 7.809701 7.143666 6.524941 8.104735 11.935995 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473567 7.597257 0.000000 44 H 5.767287 4.166341 9.282186 0.000000 45 H 11.639313 9.143365 2.246276 10.010404 0.000000 46 H 8.494867 8.088795 4.796008 7.561348 4.296996 47 H 13.190799 11.066212 4.697556 11.211922 2.451821 48 H 10.536363 10.233452 6.345079 9.105769 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862560015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2335 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1445 723. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002913 -0.000001957 2 9 0.000000276 -0.000002211 -0.000000730 3 9 -0.000000208 0.000001159 -0.000000215 4 8 -0.000000285 0.000001400 0.000000602 5 7 -0.000000035 -0.000000959 0.000002736 6 7 0.000000002 -0.000000117 -0.000001238 7 7 -0.000000379 0.000000165 0.000003619 8 7 -0.000000164 -0.000001066 0.000004872 9 7 -0.000000239 0.000002497 -0.000000026 10 6 -0.000000091 -0.000000034 0.000000103 11 6 0.000000116 -0.000000313 -0.000001546 12 6 0.000000054 -0.000001294 0.000001289 13 6 -0.000000094 0.000000281 0.000000017 14 6 0.000000035 0.000001030 -0.000002603 15 6 0.000000186 -0.000001029 -0.000001586 16 6 0.000000267 -0.000000738 -0.000000542 17 6 -0.000000098 0.000001737 0.000000494 18 6 0.000000269 -0.000001051 -0.000001343 19 6 0.000000104 -0.000000563 -0.000000410 20 6 -0.000000184 0.000002102 0.000000174 21 6 0.000000157 -0.000001969 0.000003529 22 6 0.000000359 -0.000002589 -0.000001672 23 6 -0.000000141 0.000000866 -0.000000044 24 6 0.000000080 -0.000000320 -0.000001131 25 6 -0.000000242 0.000000247 0.000004589 26 6 0.000000312 -0.000001125 -0.000001155 27 6 -0.000000090 0.000001233 -0.000000686 28 6 0.000000143 -0.000000369 -0.000001061 29 6 -0.000000090 0.000001979 -0.000000377 30 6 -0.000000043 0.000001159 -0.000000499 31 6 -0.000000446 0.000001781 -0.000000179 32 1 0.000000287 -0.000001270 -0.000002002 33 1 0.000000070 -0.000001393 0.000001332 34 1 0.000000274 -0.000002335 0.000000751 35 1 -0.000000103 0.000001908 -0.000002257 36 1 -0.000000005 0.000001420 -0.000002699 37 1 0.000000154 0.000000658 -0.000003810 38 1 -0.000000233 0.000001367 0.000001628 39 1 -0.000000381 0.000002654 0.000000582 40 1 0.000000204 -0.000001469 -0.000000758 41 1 -0.000000421 0.000003196 0.000000474 42 1 0.000000185 -0.000002894 0.000003149 43 1 0.000000516 -0.000003459 -0.000001848 44 1 -0.000000470 0.000001043 0.000005608 45 1 0.000000351 -0.000002349 -0.000001452 46 1 -0.000000203 0.000001853 -0.000000626 47 1 0.000000146 -0.000001067 -0.000000989 48 1 -0.000000380 0.000003162 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005608 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 0.000000209 RMS 0.000000046 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 140 DE= -3.64D-12 DEPred=-4.68D-12 R= 7.77D-01 Trust test= 7.77D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00052 0.00217 0.00286 0.00355 0.00461 Eigenvalues --- 0.00578 0.00994 0.01240 0.01482 0.01539 Eigenvalues --- 0.01648 0.01795 0.01916 0.01962 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02934 0.03250 0.03831 0.04820 Eigenvalues --- 0.04934 0.05008 0.05458 0.05590 0.05640 Eigenvalues --- 0.05736 0.05924 0.06479 0.06754 0.07278 Eigenvalues --- 0.07447 0.08198 0.09216 0.09292 0.12305 Eigenvalues --- 0.12860 0.14603 0.15081 0.15873 0.15990 Eigenvalues --- 0.15996 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16079 0.16212 0.16271 0.16843 0.17075 Eigenvalues --- 0.17890 0.18421 0.20655 0.21513 0.22017 Eigenvalues --- 0.22492 0.22810 0.23336 0.23907 0.24088 Eigenvalues --- 0.24242 0.24550 0.24721 0.25001 0.25010 Eigenvalues --- 0.25085 0.25941 0.26589 0.26804 0.27258 Eigenvalues --- 0.28334 0.29188 0.29484 0.31114 0.31542 Eigenvalues --- 0.32516 0.33394 0.33904 0.34409 0.34508 Eigenvalues --- 0.34534 0.34585 0.34826 0.35377 0.35413 Eigenvalues --- 0.35418 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35702 0.35960 0.35995 0.36198 0.36592 Eigenvalues --- 0.37336 0.41296 0.42301 0.42633 0.42856 Eigenvalues --- 0.43149 0.44473 0.45246 0.45800 0.46392 Eigenvalues --- 0.46813 0.47193 0.47663 0.47707 0.48022 Eigenvalues --- 0.48714 0.49269 0.50689 0.51446 0.52813 Eigenvalues --- 0.53369 0.55368 0.56373 0.57753 0.61744 Eigenvalues --- 0.63897 0.66577 1.27043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.50554575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.16385146D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 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0.00000 0.00193 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.500755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750654 -1.701271 2.561129 2 9 0 -3.564271 -1.136539 1.728038 3 9 0 -6.998707 -1.092957 -1.444061 4 8 0 -0.864839 0.296928 -1.249661 5 7 0 -2.136018 2.031915 0.742841 6 7 0 1.551055 -1.019861 0.226879 7 7 0 -1.834010 2.740194 -0.365507 8 7 0 -3.515823 3.729769 0.760030 9 7 0 8.659849 0.910580 -1.678133 10 6 0 -1.554993 -0.206816 -0.135061 11 6 0 -0.884044 -1.560008 0.254991 12 6 0 -1.434355 0.798744 1.032755 13 6 0 -3.029969 -0.450542 -0.476198 14 6 0 -0.801525 -2.504276 -0.945470 15 6 0 0.479770 -1.381629 0.865111 16 6 0 -3.962329 -0.899187 0.459720 17 6 0 -3.507844 -0.231899 -1.769787 18 6 0 2.651011 -0.965486 1.052710 19 6 0 -5.296971 -1.122611 0.166498 20 6 0 -4.838924 -0.442218 -2.115256 21 6 0 -3.140254 2.632370 1.397645 22 6 0 2.402190 -1.304186 2.359760 23 6 0 -5.712402 -0.884566 -1.134733 24 6 0 3.947888 -0.566658 0.487973 25 6 0 -2.691332 3.746103 -0.312068 26 6 0 5.110695 -0.517383 1.271344 27 6 0 4.034023 -0.224371 -0.869243 28 6 0 6.322842 -0.138516 0.720291 29 6 0 5.241310 0.156011 -1.432123 30 6 0 6.395149 0.201135 -0.638432 31 6 0 7.643578 0.592247 -1.211609 32 1 0 -1.525270 -2.012121 1.017879 33 1 0 -0.377222 1.029851 1.187176 34 1 0 -1.850584 0.392113 1.954377 35 1 0 -0.146635 -2.086571 -1.711584 36 1 0 -1.792522 -2.664864 -1.377640 37 1 0 -0.401243 -3.472221 -0.633131 38 1 0 -1.066730 1.250771 -1.305435 39 1 0 -2.801730 0.106006 -2.519876 40 1 0 -5.983994 -1.469796 0.928932 41 1 0 -5.197458 -0.269366 -3.123669 42 1 0 -3.552907 2.246189 2.319375 43 1 0 3.084805 -1.343982 3.196535 44 1 0 -2.712755 4.514233 -1.073047 45 1 0 5.075763 -0.778005 2.323889 46 1 0 3.135969 -0.261129 -1.475350 47 1 0 7.215817 -0.104273 1.335112 48 1 0 5.296886 0.418965 -2.483143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744381 4.675411 0.000000 4 O 4.596166 4.267136 6.292370 0.000000 5 N 5.057245 3.612426 6.180057 2.931917 0.000000 6 N 2.560017 5.332322 8.711821 3.122603 4.813945 7 N 5.913739 4.733476 6.521536 2.773187 1.349557 8 N 7.137435 4.961889 6.344067 4.780269 2.187891 9 N 9.346041 12.853863 15.787949 9.554048 11.120668 10 C 3.849526 2.893565 5.668576 1.404423 2.473908 11 C 2.830276 3.087525 6.363492 2.390096 3.835015 12 C 3.655171 2.960622 6.377708 2.405325 1.448134 13 C 5.008273 2.369542 4.135255 2.417591 2.906509 14 C 3.917947 4.080577 6.375381 2.818383 5.020786 15 C 1.747005 4.142340 7.832192 3.016254 4.302276 16 C 5.222210 1.350340 3.589084 3.734584 3.465101 17 C 6.249056 3.613355 3.610214 2.745117 3.649665 18 C 2.535363 6.254203 9.968309 4.388144 5.656508 19 C 6.530151 2.332563 2.343222 4.864606 4.502757 20 C 7.395754 4.108252 2.353429 4.133878 4.647123 21 C 5.939134 3.807050 6.069680 4.200004 1.340823 22 C 1.710497 6.002153 10.143498 5.124935 5.859977 23 C 7.489826 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635120 11.128239 5.189171 6.620533 25 C 7.055241 5.363231 6.576578 4.013971 2.087977 26 C 4.698414 8.709016 12.423459 6.536480 7.700200 27 C 4.972846 8.081583 11.081787 4.941186 6.764543 28 C 6.072905 9.988324 13.529932 7.465459 8.732903 29 C 6.289797 9.444340 12.303580 6.110499 7.916720 30 C 6.761410 10.323740 13.480323 7.286302 8.834053 31 C 8.185730 11.715208 14.740775 8.513625 10.076359 32 H 2.767323 2.329913 6.071617 3.302970 4.099132 33 H 3.258662 3.891408 7.434634 2.590969 2.072421 34 H 3.393648 2.307537 6.344918 3.353597 2.058699 35 H 4.382883 4.941032 6.928905 2.531849 5.190739 36 H 4.786456 3.888458 5.438720 3.106314 5.164703 37 H 3.829677 4.586422 7.060102 3.847274 5.932811 38 H 5.193049 4.597708 6.379705 0.976569 2.439056 39 H 6.457732 4.491120 4.495499 2.324101 3.846768 40 H 6.933479 2.569959 2.608207 5.837236 5.206105 41 H 8.351486 5.192143 2.596899 4.754386 5.442261 42 H 5.844787 3.434044 6.098105 4.874766 2.130481 43 H 2.445334 6.812468 11.102944 6.169354 6.683882 44 H 7.989677 6.364148 7.067363 4.607781 3.129214 45 H 4.428912 8.667973 12.652647 7.015446 7.899693 46 H 4.904783 7.478051 10.168804 4.045841 6.162164 47 H 6.771399 10.836524 14.517368 8.493468 9.610978 48 H 7.113952 9.933466 12.431702 6.285159 8.261758 6 7 8 9 10 6 N 0.000000 7 N 5.093879 0.000000 8 N 6.965378 2.252685 0.000000 9 N 7.608589 10.732733 12.733399 0.000000 10 C 3.231034 2.969146 4.488067 10.390989 0.000000 11 C 2.494445 4.447380 5.929845 10.046226 1.559949 12 C 3.587400 2.425714 3.605245 10.452482 1.545801 13 C 4.669500 3.409306 4.386264 11.830011 1.533405 14 C 3.018695 5.376509 7.009954 10.085417 2.550058 15 C 1.298410 4.884407 6.488621 8.867694 2.553584 16 C 5.519618 4.296026 4.660128 12.929233 2.574570 17 C 5.495454 3.688775 4.700516 12.221555 2.546877 18 C 1.376538 5.988223 7.756347 6.861724 4.435860 19 C 6.849063 5.215016 5.202918 14.224252 3.864196 20 C 6.830161 4.713691 5.236731 13.573430 3.841977 21 C 6.059528 2.196954 1.323589 12.315332 3.594889 22 C 2.313969 6.459836 7.932384 7.769688 4.804961 23 C 7.391218 5.364002 5.450429 14.494117 4.329288 24 C 2.453237 6.715210 8.616280 5.392293 5.549717 25 C 6.403337 1.322766 1.352570 11.779459 4.116815 26 C 3.743585 7.843470 9.628943 4.830630 6.819518 27 C 2.828324 6.593649 8.676977 4.831220 5.637059 28 C 4.877517 8.717807 10.571875 3.509222 7.924430 29 C 4.213424 7.607616 9.708999 3.509459 6.928474 30 C 5.069994 8.616285 10.612932 2.590976 7.976501 31 C 6.464284 9.754703 11.758555 1.162664 9.295760 32 H 3.327767 4.959191 6.082605 10.933769 2.142260 33 H 2.973507 2.730994 4.162070 9.481186 2.159815 34 H 4.068055 3.300852 3.916559 11.132526 2.193591 35 H 2.788846 5.287421 7.161712 9.302591 2.828847 36 H 4.057095 5.499163 6.959219 11.051070 2.764493 37 H 3.250409 6.381108 7.969326 10.119504 3.498868 38 H 3.789005 1.921084 4.050880 9.739660 1.932029 39 H 5.268679 3.537900 4.939572 11.520576 2.709161 40 H 7.581048 6.051608 5.758114 15.063370 4.726864 41 H 7.571780 5.289394 5.822723 13.982375 4.712031 42 H 6.410621 3.226026 2.152659 12.919572 4.004142 43 H 3.358020 7.318700 8.674548 7.741224 5.824123 44 H 7.106059 2.102384 2.149528 11.945232 4.950610 45 H 4.108468 8.207042 9.827564 5.631445 7.095042 46 H 2.446468 5.911039 8.072827 5.650423 4.878980 47 H 5.844314 9.637554 11.410464 3.492105 8.893763 48 H 4.842075 7.792443 9.957080 3.492742 7.270030 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526587 0.000000 14 C 1.529562 3.901767 3.066595 0.000000 15 C 1.504677 2.906202 3.870957 2.486012 0.000000 16 C 3.155066 3.098708 1.395177 3.813339 4.486573 17 C 3.570424 3.635357 1.396259 3.628685 4.915855 18 C 3.672387 4.450070 5.905614 4.275582 2.218706 19 C 4.435434 4.400205 2.450312 4.832650 5.824593 20 C 4.744324 4.800109 2.441085 4.681995 6.168759 21 C 4.896139 2.530894 3.609404 6.111054 5.431424 22 C 3.910860 4.571907 6.187061 4.756948 2.436324 23 C 5.069576 5.082639 2.795977 5.174553 6.526059 24 C 4.938480 5.579395 7.045112 5.325978 3.582493 25 C 5.634062 3.474977 4.213483 6.560473 6.142905 26 C 6.169030 6.680329 8.326391 6.619392 4.728363 27 C 5.218736 5.879415 7.078533 5.346615 4.120673 28 C 7.360458 7.819860 9.434195 7.689485 5.975600 29 C 6.581112 7.145154 8.348399 6.620409 5.505805 30 C 7.542312 8.028147 9.449014 7.694520 6.305355 31 C 8.916470 9.353538 10.749551 8.998835 7.715510 32 H 1.094338 2.812374 2.633423 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149489 2.579418 34 H 2.762768 1.089946 2.829967 4.230686 3.124614 35 H 2.165285 4.185052 3.537850 1.091004 2.743845 36 H 2.170605 4.234958 2.692043 1.092993 3.440920 37 H 2.162965 4.699323 4.008163 1.093023 2.718729 38 H 3.220059 2.409690 2.726978 3.781572 3.745993 39 H 3.762049 3.869210 2.130366 3.645977 4.943626 40 H 5.145078 5.084906 3.426300 5.607273 6.464680 41 H 5.629089 5.707684 3.426358 5.391067 7.026978 42 H 5.086418 2.870323 3.919318 6.387193 5.615909 43 H 4.944806 5.449406 7.188718 5.797072 3.496164 44 H 6.481070 4.457978 5.010573 7.275201 6.979245 45 H 6.356977 6.821642 8.581994 6.943430 4.859583 46 H 4.565267 5.319942 6.249238 4.562492 3.713310 47 H 8.300214 8.702432 10.410421 8.674032 6.872180 48 H 7.043977 7.603642 8.609320 6.935445 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371187 0.000000 18 C 6.640204 6.814407 0.000000 19 C 1.384617 2.782722 7.998780 0.000000 20 C 2.758213 1.391171 8.149169 2.424695 0.000000 21 C 3.745318 4.286232 6.826588 4.501892 4.967801 22 C 6.654419 7.289133 1.372956 8.007525 8.555846 23 C 2.367540 2.385235 8.645122 1.386524 1.385663 24 C 7.917254 7.797274 1.469653 9.267138 9.165171 25 C 4.877479 4.314642 7.252746 5.542811 5.040404 26 C 9.117252 9.143806 2.509709 10.483630 10.510453 27 C 8.134074 7.595445 2.481104 9.431174 8.962655 28 C 10.316553 10.141578 3.778455 11.674553 11.520312 29 C 9.455130 8.764256 3.760558 10.735261 10.121051 30 C 10.473491 9.976811 4.270777 11.794316 11.348978 31 C 11.820101 11.195757 5.699069 13.126222 12.557848 32 H 2.736681 3.856277 4.305575 3.967595 4.823011 33 H 4.135622 4.487364 3.629001 5.466150 5.742807 34 H 2.891526 4.123748 4.787530 4.167551 5.117441 35 H 4.547962 3.839390 4.089619 5.566181 4.988429 36 H 3.346875 3.002570 5.342235 4.128446 3.842499 37 H 4.527268 4.630620 4.294420 5.488918 5.574103 38 H 4.015294 2.893608 4.928919 5.068971 4.213249 39 H 3.351924 1.084164 6.606350 3.866825 2.148122 40 H 2.152413 3.866108 8.650605 1.083441 3.410892 41 H 3.842251 2.165455 8.917690 3.400460 1.084122 42 H 3.676865 4.781652 7.099852 4.361817 5.342970 43 H 7.572985 8.328511 2.219779 8.915396 9.581951 44 H 5.763326 4.862446 7.957145 6.323658 5.493014 45 H 9.229134 9.525477 2.744169 10.600315 10.868292 46 H 7.384947 6.650398 2.668780 8.634367 8.002574 47 H 11.240513 11.164836 4.653911 12.608430 12.543365 48 H 9.804643 8.857526 4.628133 11.028457 10.178979 21 22 23 24 25 21 C 0.000000 22 C 6.865918 0.000000 23 C 5.039615 8.845008 0.000000 24 C 7.829627 2.537068 9.800788 0.000000 25 C 2.089270 7.654283 5.589877 7.957338 0.000000 26 C 8.832614 3.023195 11.093397 1.402932 9.030844 27 C 8.047982 3.775624 9.772366 1.402361 7.829784 28 C 9.883664 4.406604 12.200197 2.424394 9.869720 29 C 9.186434 4.956929 11.007045 2.425275 8.778958 30 C 10.048903 5.215253 12.166259 2.801318 9.758968 31 C 11.281017 6.619915 13.437599 4.229629 10.842802 32 H 4.931906 4.210316 4.841198 5.685562 6.023753 33 H 3.201049 3.814160 6.125389 4.663079 3.870512 34 H 2.644230 4.596505 5.107460 6.057381 4.134354 35 H 6.395113 4.866671 5.723227 4.890124 6.515690 36 H 6.130194 5.780589 4.312068 6.390249 6.560777 37 H 6.992301 4.638643 5.929247 5.349216 7.579696 38 H 3.676270 5.656400 5.115767 5.627233 3.138915 39 H 4.673766 7.271883 3.372220 7.420039 4.258745 40 H 5.013414 8.508983 2.162167 9.982604 6.291844 41 H 5.752777 9.428335 2.144646 9.837159 5.505429 42 H 1.081205 6.933252 5.137694 8.217547 3.149055 43 H 7.602549 1.080620 9.816404 2.947109 8.460675 44 H 3.135041 8.473537 6.176465 8.521526 1.081467 45 H 8.943798 2.725095 11.329515 2.165031 9.367155 46 H 7.484479 4.041592 8.876844 2.146438 7.167188 47 H 10.711738 5.065638 13.185136 3.407463 10.755938 48 H 9.546990 5.899341 11.167892 3.408633 8.921606 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137020 8.074145 7.515977 8.388975 33 H 5.702478 5.026034 6.817179 6.260370 7.062906 34 H 7.053590 6.556026 8.283081 7.862511 8.645881 35 H 6.244977 4.653518 7.180744 5.842707 7.012860 36 H 7.699558 6.337436 8.754592 7.578594 8.706224 37 H 6.537550 5.502351 7.626183 6.755802 7.725576 38 H 6.922914 5.327663 7.787135 6.403587 7.564805 39 H 8.795933 7.039975 9.685881 8.116415 9.387836 40 H 11.140757 10.254032 12.380390 11.585563 12.589354 41 H 11.208732 9.502878 12.145389 10.583485 11.865341 42 H 9.153890 8.592582 10.284664 9.786769 10.578029 43 H 2.914422 4.322626 4.250861 5.322120 5.296483 44 H 9.592690 8.247116 10.320182 9.076904 10.086904 45 H 1.084895 3.404090 2.129715 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409400 2.159084 48 H 3.873963 2.147877 3.409598 1.084840 2.157913 31 32 33 34 35 31 C 0.000000 32 H 9.788826 0.000000 33 H 8.383251 3.255804 0.000000 34 H 10.010126 2.600615 1.779354 0.000000 35 H 8.253088 3.058782 4.262402 4.742003 0.000000 36 H 9.983802 2.497200 4.715111 4.522258 1.776199 37 H 9.031815 2.474098 4.856207 4.871228 1.774236 38 H 8.735670 4.031688 2.595638 3.460938 3.485597 39 H 10.538142 4.316425 4.524816 4.583173 3.536984 40 H 13.947926 4.492466 6.144169 4.647937 6.436419 41 H 13.011170 5.802981 6.595909 6.117652 5.550408 42 H 11.855996 4.892689 3.584177 2.543369 6.828187 43 H 6.630469 5.142542 4.653841 5.377271 5.923114 44 H 11.074963 6.955242 4.764897 5.186570 7.110789 45 H 4.579412 6.841223 5.856236 7.034202 6.728360 46 H 4.595253 5.568600 4.593276 6.087320 3.763448 47 H 2.674678 8.952491 7.678695 9.101072 8.210820 48 H 2.674657 8.044199 6.785273 8.413004 6.041932 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982987 4.816796 0.000000 39 H 3.162424 4.703813 2.407401 0.000000 40 H 4.931217 6.133258 6.047591 4.950175 0.000000 41 H 4.514490 6.282097 4.762321 2.498997 4.299214 42 H 6.394163 7.165926 4.506793 5.344437 4.653177 43 H 6.815873 5.598953 6.650994 8.332533 9.348849 44 H 7.244242 8.325867 3.662456 4.640442 7.107568 45 H 8.027134 6.782356 7.417422 9.289695 11.168827 46 H 5.484297 4.851012 4.469608 6.040041 9.508689 47 H 9.750169 8.557842 8.798250 10.735753 13.276469 48 H 7.809727 7.143707 6.524915 8.104744 11.935993 41 42 43 44 45 41 H 0.000000 42 H 6.217660 0.000000 43 H 10.473570 7.597234 0.000000 44 H 5.767289 4.166342 9.282225 0.000000 45 H 11.639316 9.143288 2.246275 10.010393 0.000000 46 H 8.494883 8.088736 4.796008 7.561316 4.296996 47 H 13.190806 11.066113 4.697556 11.211884 2.451821 48 H 10.536381 10.233366 6.345079 9.105709 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868969569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 0.000001 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1464 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3167 620. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000002877 -0.000001944 2 9 0.000000356 -0.000002247 -0.000000668 3 9 -0.000000022 0.000001168 -0.000000156 4 8 -0.000000002 0.000001224 0.000000461 5 7 -0.000000112 -0.000001099 0.000002730 6 7 0.000000187 -0.000000297 -0.000001343 7 7 0.000000039 0.000000337 0.000003304 8 7 -0.000000173 -0.000001174 0.000004831 9 7 -0.000000343 0.000002427 -0.000000050 10 6 0.000000087 0.000000128 0.000000203 11 6 0.000000168 -0.000000458 -0.000001543 12 6 0.000000107 -0.000001275 0.000001090 13 6 -0.000000036 0.000000382 -0.000000138 14 6 0.000000044 0.000000957 -0.000002738 15 6 0.000000251 -0.000000869 -0.000001417 16 6 -0.000000123 -0.000000904 -0.000000187 17 6 -0.000000385 0.000001801 0.000000125 18 6 0.000000052 -0.000001034 -0.000001360 19 6 0.000000129 -0.000000559 -0.000000471 20 6 -0.000000357 0.000002030 0.000000385 21 6 -0.000000081 -0.000001650 0.000003486 22 6 0.000000483 -0.000002512 -0.000001703 23 6 -0.000000055 0.000000942 -0.000000270 24 6 0.000000148 -0.000000304 -0.000000977 25 6 -0.000000424 0.000000047 0.000005000 26 6 0.000000109 -0.000001137 -0.000001160 27 6 -0.000000136 0.000001274 -0.000000833 28 6 0.000000030 -0.000000504 -0.000000691 29 6 -0.000000363 0.000001929 -0.000000438 30 6 -0.000000079 0.000001136 -0.000000635 31 6 0.000000009 0.000001955 -0.000000263 32 1 0.000000267 -0.000001293 -0.000001969 33 1 0.000000096 -0.000001411 0.000001340 34 1 0.000000206 -0.000002399 0.000000815 35 1 -0.000000096 0.000001933 -0.000002236 36 1 -0.000000013 0.000001457 -0.000002667 37 1 0.000000112 0.000000700 -0.000003783 38 1 -0.000000311 0.000001493 0.000001753 39 1 -0.000000308 0.000002671 0.000000659 40 1 0.000000231 -0.000001487 -0.000000765 41 1 -0.000000408 0.000003197 0.000000517 42 1 0.000000133 -0.000002873 0.000003131 43 1 0.000000532 -0.000003487 -0.000001833 44 1 -0.000000420 0.000000999 0.000005633 45 1 0.000000386 -0.000002320 -0.000001492 46 1 -0.000000163 0.000001888 -0.000000579 47 1 0.000000219 -0.000001072 -0.000000976 48 1 -0.000000371 0.000003165 -0.000000180 ------------------------------------------------------------------- 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 0.000000231 RMS 0.000000059 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 74 141 DE= 1.64D-11 DEPred=-1.50D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00052 0.00222 0.00309 0.00355 0.00467 Eigenvalues --- 0.00583 0.00994 0.01239 0.01482 0.01538 Eigenvalues --- 0.01649 0.01797 0.01919 0.01967 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02937 0.03249 0.03831 0.04824 Eigenvalues --- 0.04935 0.05008 0.05458 0.05590 0.05640 Eigenvalues --- 0.05736 0.05923 0.06489 0.06753 0.07278 Eigenvalues --- 0.07447 0.08198 0.09220 0.09292 0.12311 Eigenvalues --- 0.12842 0.14608 0.15084 0.15871 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16040 Eigenvalues --- 0.16078 0.16209 0.16272 0.16844 0.17065 Eigenvalues --- 0.17885 0.18423 0.20654 0.21513 0.22025 Eigenvalues --- 0.22495 0.22813 0.23335 0.23905 0.24086 Eigenvalues --- 0.24244 0.24548 0.24729 0.25001 0.25011 Eigenvalues --- 0.25085 0.25942 0.26593 0.26805 0.27263 Eigenvalues --- 0.28323 0.29191 0.29485 0.31116 0.31562 Eigenvalues --- 0.32516 0.33393 0.33910 0.34408 0.34507 Eigenvalues --- 0.34535 0.34583 0.34826 0.35378 0.35412 Eigenvalues --- 0.35417 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35704 0.35960 0.35994 0.36190 0.36592 Eigenvalues --- 0.37294 0.41277 0.42290 0.42635 0.42809 Eigenvalues --- 0.43147 0.44416 0.45259 0.45801 0.46386 Eigenvalues --- 0.46820 0.47195 0.47668 0.47705 0.48032 Eigenvalues --- 0.48705 0.49259 0.50680 0.51356 0.52812 Eigenvalues --- 0.53378 0.55381 0.56379 0.57750 0.61738 Eigenvalues --- 0.63907 0.66548 1.27030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.64980318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.15783964D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 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-3.04337 D47 1.13879 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00001 -0.00001 -3.09566 D49 0.04991 -0.00000 0.00000 -0.00001 -0.00001 0.04990 D50 1.12691 -0.00000 0.00000 -0.00001 -0.00001 1.12690 D51 -2.01071 -0.00000 0.00000 -0.00001 -0.00001 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00001 -0.00001 -0.98611 D53 2.15946 -0.00000 0.00000 -0.00001 -0.00001 2.15946 D54 1.12691 0.00000 0.00000 -0.00000 -0.00000 1.12691 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 -0.00000 -0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11138 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91780 -0.00000 0.00000 -0.00002 -0.00002 1.91778 D64 -1.25109 -0.00000 0.00000 -0.00003 -0.00003 -1.25112 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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 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13853 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11937 0.00000 0.00000 0.00003 0.00003 -3.11933 D90 0.02247 0.00000 0.00000 0.00003 0.00003 0.02250 D91 0.02104 0.00000 0.00000 0.00003 0.00003 0.02107 D92 -3.12031 -0.00000 0.00000 0.00003 0.00003 -3.12028 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.520113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750658 -1.701209 2.561152 2 9 0 -3.564279 -1.136570 1.728025 3 9 0 -6.998689 -1.092981 -1.444102 4 8 0 -0.864831 0.296950 -1.249634 5 7 0 -2.136048 2.031917 0.742858 6 7 0 1.551062 -1.019854 0.226886 7 7 0 -1.834017 2.740210 -0.365475 8 7 0 -3.515873 3.729755 0.760025 9 7 0 8.659864 0.910505 -1.678176 10 6 0 -1.554995 -0.206806 -0.135045 11 6 0 -0.884037 -1.559993 0.255008 12 6 0 -1.434380 0.798750 1.032777 13 6 0 -3.029966 -0.450541 -0.476199 14 6 0 -0.801512 -2.504260 -0.945454 15 6 0 0.479776 -1.381605 0.865126 16 6 0 -3.962329 -0.899206 0.459707 17 6 0 -3.507831 -0.231886 -1.769788 18 6 0 2.651018 -0.965463 1.052716 19 6 0 -5.296966 -1.122639 0.166471 20 6 0 -4.838907 -0.442213 -2.115271 21 6 0 -3.140309 2.632355 1.397640 22 6 0 2.402196 -1.304131 2.359774 23 6 0 -5.712388 -0.884582 -1.134761 24 6 0 3.947896 -0.566654 0.487969 25 6 0 -2.691354 3.746108 -0.312050 26 6 0 5.110711 -0.517402 1.271330 27 6 0 4.034024 -0.224362 -0.869246 28 6 0 6.322860 -0.138555 0.720268 29 6 0 5.241313 0.156001 -1.432135 30 6 0 6.395160 0.201100 -0.638455 31 6 0 7.643591 0.592190 -1.211642 32 1 0 -1.525260 -2.012111 1.017895 33 1 0 -0.377252 1.029864 1.187216 34 1 0 -1.850620 0.392111 1.954391 35 1 0 -0.146625 -2.086550 -1.711568 36 1 0 -1.792508 -2.664854 -1.377624 37 1 0 -0.401225 -3.472203 -0.633116 38 1 0 -1.066723 1.250793 -1.305401 39 1 0 -2.801714 0.106035 -2.519867 40 1 0 -5.983992 -1.469841 0.928894 41 1 0 -5.197435 -0.269351 -3.123685 42 1 0 -3.552983 2.246161 2.319356 43 1 0 3.084810 -1.343908 3.196551 44 1 0 -2.712764 4.514245 -1.073022 45 1 0 5.075783 -0.778031 2.323874 46 1 0 3.135964 -0.261101 -1.475344 47 1 0 7.215840 -0.104332 1.335080 48 1 0 5.296884 0.418958 -2.483155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744392 4.675411 0.000000 4 O 4.596143 4.267136 6.292372 0.000000 5 N 5.057221 3.612438 6.180054 2.931915 0.000000 6 N 2.560017 5.332331 8.711819 3.122599 4.813971 7 N 5.913704 4.733494 6.521551 2.773189 1.349557 8 N 7.137416 4.961903 6.344050 4.780262 2.187891 9 N 9.346041 12.853886 15.787939 9.554052 11.120732 10 C 3.849513 2.893564 5.668576 1.404423 2.473907 11 C 2.830278 3.087517 6.363493 2.390095 3.835016 12 C 3.655149 2.960625 6.377704 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917960 4.080557 6.375372 2.818388 5.020785 15 C 1.747005 4.142344 7.832195 3.016243 4.302280 16 C 5.222215 1.350340 3.589083 3.734586 3.465106 17 C 6.249055 3.613356 3.610214 2.745119 3.649656 18 C 2.535363 6.254217 9.968310 4.388132 5.656527 19 C 6.530161 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133880 4.647114 21 C 5.939121 3.807059 6.069656 4.199997 1.340823 22 C 1.710497 6.002167 10.143505 5.124915 5.859973 23 C 7.489834 3.587954 1.339288 4.990794 4.982131 24 C 3.975881 7.635136 11.128236 5.189164 6.620567 25 C 7.055210 5.363250 6.576584 4.013968 2.087977 26 C 4.698414 8.709040 12.423463 6.536477 7.700248 27 C 4.972846 8.081593 11.081774 4.941178 6.764574 28 C 6.072905 9.988349 13.529933 7.465459 8.732959 29 C 6.289797 9.444352 12.303566 6.110496 7.916761 30 C 6.761410 10.323760 13.480316 7.286303 8.834106 31 C 8.185730 11.715230 14.740767 8.513628 10.076419 32 H 2.767328 2.329904 6.071627 3.302971 4.099130 33 H 3.258626 3.891408 7.434631 2.590972 2.072420 34 H 3.393640 2.307539 6.344909 3.353597 2.058699 35 H 4.382892 4.941014 6.928889 2.531853 5.190740 36 H 4.786467 3.888429 5.438706 3.106324 5.164700 37 H 3.829700 4.586402 7.060094 3.847277 5.932811 38 H 5.193017 4.597713 6.379713 0.976569 2.439052 39 H 6.457726 4.491120 4.495499 2.324103 3.846753 40 H 6.933492 2.569960 2.608207 5.837238 5.206111 41 H 8.351490 5.192143 2.596899 4.754389 5.442249 42 H 5.844786 3.434045 6.098063 4.874758 2.130481 43 H 2.445334 6.812484 11.102954 6.169331 6.683873 44 H 7.989642 6.364169 7.067379 4.607778 3.129213 45 H 4.428912 8.668002 12.652657 7.015444 7.899742 46 H 4.904782 7.478053 10.168785 4.045828 6.162180 47 H 6.771399 10.836553 14.517374 8.493470 9.611040 48 H 7.113952 9.933474 12.431682 6.285156 8.261796 6 7 8 9 10 6 N 0.000000 7 N 5.093892 0.000000 8 N 6.965404 2.252685 0.000000 9 N 7.608588 10.732779 12.733482 0.000000 10 C 3.231042 2.969150 4.488063 10.391004 0.000000 11 C 2.494444 4.447382 5.929843 10.046223 1.559949 12 C 3.587429 2.425713 3.605246 10.452536 1.545800 13 C 4.669503 3.409317 4.386255 11.830017 1.533406 14 C 3.018683 5.376514 7.009947 10.085392 2.550058 15 C 1.298410 4.884401 6.488625 8.867694 2.553583 16 C 5.519624 4.296043 4.660129 12.929244 2.574569 17 C 5.495453 3.688781 4.700492 12.221549 2.546878 18 C 1.376538 5.988224 7.756371 6.861724 4.435863 19 C 6.849066 5.215034 5.202916 14.224257 3.864196 20 C 6.830159 4.713700 5.236704 13.573419 3.841978 21 C 6.059560 2.196954 1.323589 12.315417 3.594883 22 C 2.313969 6.459813 7.932386 7.769689 4.804956 23 C 7.391217 5.364017 5.450413 14.494111 4.329288 24 C 2.453236 6.715224 8.616321 5.392293 5.549724 25 C 6.403354 1.322766 1.352570 11.779520 4.116815 26 C 3.743584 7.843495 9.629004 4.830631 6.819530 27 C 2.828323 6.593662 8.677010 4.831220 5.637064 28 C 4.877516 8.717842 10.571947 3.509223 7.924444 29 C 4.213423 7.607640 9.709046 3.509459 6.928482 30 C 5.069993 8.616319 10.612998 2.590976 7.976514 31 C 6.464283 9.754745 11.758632 1.162664 9.295775 32 H 3.327766 4.959194 6.082603 10.933766 2.142261 33 H 2.973546 2.730988 4.162072 9.481254 2.159816 34 H 4.068091 3.300852 3.916560 11.132589 2.193591 35 H 2.788832 5.287426 7.161705 9.302564 2.828846 36 H 4.057085 5.499171 6.959207 11.051045 2.764492 37 H 3.250391 6.381112 7.969321 10.119466 3.498868 38 H 3.789003 1.921083 4.050873 9.739674 1.932029 39 H 5.268675 3.537898 4.939541 11.520563 2.709161 40 H 7.581052 6.051629 5.758119 15.063379 4.726864 41 H 7.571775 5.289400 5.822689 13.982356 4.712032 42 H 6.410660 3.226026 2.152659 12.919670 4.004134 43 H 3.358021 7.318668 8.674545 7.741225 5.824115 44 H 7.106070 2.102384 2.149528 11.945284 4.950611 45 H 4.108467 8.207068 9.827630 5.631447 7.095054 46 H 2.446468 5.911040 8.072840 5.650422 4.878979 47 H 5.844313 9.637594 11.410547 3.492107 8.893780 48 H 4.842074 7.792466 9.957122 3.492742 7.270037 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066589 0.000000 15 C 1.504677 2.906208 3.870958 2.486012 0.000000 16 C 3.155063 3.098708 1.395178 3.813324 4.486576 17 C 3.570429 3.635352 1.396259 3.628688 4.915856 18 C 3.672386 4.450092 5.905616 4.275575 2.218706 19 C 4.435432 4.400204 2.450312 4.832635 5.824597 20 C 4.744328 4.800104 2.441085 4.681994 6.168761 21 C 4.896137 2.530894 3.609390 6.111046 5.431432 22 C 3.910861 4.571908 6.187062 4.756952 2.436324 23 C 5.069577 5.082635 2.795977 5.174543 6.526061 24 C 4.938478 5.579430 7.045116 5.325964 3.582492 25 C 5.634062 3.474976 4.213486 6.560472 6.142901 26 C 6.169028 6.680372 8.326400 6.619374 4.728362 27 C 5.218734 5.879447 7.078530 5.346602 4.120672 28 C 7.360456 7.819909 9.434204 7.689464 5.975599 29 C 6.581109 7.145193 8.348398 6.620391 5.505804 30 C 7.542310 8.028194 9.449019 7.694499 6.305354 31 C 8.916468 9.353590 10.749557 8.998813 7.715509 32 H 1.094338 2.812369 2.633431 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149496 2.579422 34 H 2.762770 1.089947 2.829962 4.230685 3.124629 35 H 2.165285 4.185057 3.537841 1.091004 2.743844 36 H 2.170604 4.234955 2.692035 1.092993 3.440920 37 H 2.162965 4.699324 4.008159 1.093023 2.718730 38 H 3.220058 2.409687 2.726983 3.781577 3.745980 39 H 3.762056 3.869204 2.130365 3.645987 4.943625 40 H 5.145075 5.084906 3.426300 5.607255 6.464685 41 H 5.629096 5.707678 3.426358 5.391070 7.026979 42 H 5.086415 2.870324 3.919295 6.387181 5.615924 43 H 4.944807 5.449402 7.188719 5.797078 3.496164 44 H 6.481070 4.457977 5.010580 7.275202 6.979238 45 H 6.356975 6.821686 8.582006 6.943412 4.859582 46 H 4.565265 5.319962 6.249229 4.562484 3.713309 47 H 8.300212 8.702486 10.410434 8.674009 6.872179 48 H 7.043974 7.603679 8.609316 6.935428 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640212 6.814403 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149166 2.424695 0.000000 21 C 3.745312 4.286205 6.826620 4.501881 4.967772 22 C 6.654427 7.289130 1.372956 8.007535 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917263 7.797269 1.469653 9.267143 9.165165 25 C 4.877492 4.314634 7.252753 5.542824 5.040399 26 C 9.117267 9.143806 2.509709 10.483642 10.510453 27 C 8.134076 7.595434 2.481104 9.431171 8.962641 28 C 10.316569 10.141577 3.778455 11.674565 11.520309 29 C 9.455134 8.764245 3.760558 10.735259 10.121036 30 C 10.473501 9.976805 4.270777 11.794321 11.348969 31 C 11.820112 11.195752 5.699069 13.126228 12.557838 32 H 2.736684 3.856290 4.305575 3.967600 4.823025 33 H 4.135621 4.487362 3.629027 5.466149 5.742804 34 H 2.891522 4.123741 4.787564 4.167545 5.117432 35 H 4.547947 3.839385 4.089610 5.566163 4.988420 36 H 3.346852 3.002576 5.342228 4.128424 3.842499 37 H 4.527255 4.630624 4.294410 5.488904 5.574105 38 H 4.015300 2.893614 4.928906 5.068978 4.213256 39 H 3.351925 1.084164 6.606341 3.866825 2.148122 40 H 2.152413 3.866108 8.650614 1.083441 3.410892 41 H 3.842251 2.165455 8.917685 3.400460 1.084122 42 H 3.676846 4.781616 7.099897 4.361789 5.342928 43 H 7.572994 8.328507 2.219780 8.915409 9.581952 44 H 5.763343 4.862445 7.957143 6.323678 5.493018 45 H 9.229154 9.525481 2.744168 10.600334 10.868297 46 H 7.384942 6.650381 2.668780 8.634356 8.002554 47 H 11.240533 11.164838 4.653910 12.608446 12.543366 48 H 9.804643 8.857511 4.628133 11.028449 10.178959 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039592 8.845014 0.000000 24 C 7.829675 2.537068 9.800787 0.000000 25 C 2.089270 7.654267 5.589882 7.957360 0.000000 26 C 8.832681 3.023195 11.093402 1.402932 9.030881 27 C 8.048022 3.775624 9.772356 1.402361 7.829802 28 C 9.883741 4.406604 12.200200 2.424394 9.869768 29 C 9.186487 4.956929 11.007034 2.425275 8.778989 30 C 10.048973 5.215253 12.166255 2.801318 9.759014 31 C 11.281096 6.619915 13.437595 4.229629 10.842857 32 H 4.931902 4.210319 4.841208 5.685561 6.023754 33 H 3.201053 3.814152 6.125387 4.663123 3.870510 34 H 2.644232 4.596522 5.107451 6.057426 4.134354 35 H 6.395107 4.866672 5.723212 4.890108 6.515688 36 H 6.130178 5.780593 4.312054 6.390236 6.560777 37 H 6.992294 4.638652 5.929240 5.349196 7.579695 38 H 3.676262 5.656372 5.115774 5.627228 3.138911 39 H 4.673736 7.271873 3.372220 7.420028 4.258728 40 H 5.013409 8.508997 2.162167 9.982613 6.291863 41 H 5.752742 9.428333 2.144646 9.837149 5.505419 42 H 1.081205 6.933279 5.137655 8.217608 3.149054 43 H 7.602556 1.080620 9.816411 2.947109 8.460651 44 H 3.135040 8.473512 6.176478 8.521538 1.081467 45 H 8.943870 2.725095 11.329526 2.165031 9.367195 46 H 7.484499 4.041591 8.876827 2.146438 7.167190 47 H 10.711825 5.065638 13.185143 3.407463 10.755994 48 H 9.547037 5.899341 11.167876 3.408633 8.921634 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137018 8.074143 7.515974 8.388973 33 H 5.702529 5.026079 6.817238 6.260423 7.062966 34 H 7.053645 6.556066 8.283141 7.862558 8.645937 35 H 6.244957 4.653502 7.180720 5.842687 7.012836 36 H 7.699541 6.337422 8.754572 7.578577 8.706203 37 H 6.537522 5.502332 7.626150 6.755777 7.725544 38 H 6.922915 5.327658 7.787141 6.403589 7.564812 39 H 8.795926 7.039959 9.685873 8.116399 9.387824 40 H 11.140774 10.254032 12.380406 11.585564 12.589363 41 H 11.208726 9.502860 12.145380 10.583464 11.865325 42 H 9.153973 8.592633 10.284756 9.786832 10.578113 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592717 8.247125 10.320219 9.076926 10.086939 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383316 3.255796 0.000000 34 H 10.010187 2.600609 1.779354 0.000000 35 H 8.253063 3.058782 4.262415 4.742006 0.000000 36 H 9.983780 2.497200 4.715114 4.522250 1.776199 37 H 9.031780 2.474098 4.856212 4.871228 1.774236 38 H 8.735681 4.031688 2.595635 3.460935 3.485601 39 H 10.538131 4.316439 4.524814 4.583166 3.536987 40 H 13.947935 4.492468 6.144168 4.647933 6.436399 41 H 13.011153 5.802996 6.595907 6.117643 5.550402 42 H 11.856088 4.892682 3.584186 2.543372 6.828178 43 H 6.630469 5.142546 4.653826 5.377285 5.923117 44 H 11.075009 6.955244 4.764892 5.186570 7.110788 45 H 4.579412 6.841221 5.856285 7.034260 6.728341 46 H 4.595253 5.568598 4.593310 6.087346 3.763437 47 H 2.674679 8.952489 7.678757 9.101137 8.210795 48 H 2.674657 8.044197 6.785325 8.413046 6.041913 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982998 4.816798 0.000000 39 H 3.162442 4.703824 2.407404 0.000000 40 H 4.931189 6.133239 6.047600 4.950175 0.000000 41 H 4.514497 6.282103 4.762328 2.498997 4.299214 42 H 6.394138 7.165916 4.506784 5.344401 4.653156 43 H 6.815879 5.598966 6.650960 8.332522 9.348866 44 H 7.244247 8.325868 3.662453 4.640430 7.107594 45 H 8.027117 6.782327 7.417422 9.289691 11.168850 46 H 5.484287 4.851002 4.469596 6.040019 9.508681 47 H 9.750148 8.557805 8.798259 10.735747 13.276490 48 H 7.809710 7.143684 6.524917 8.104724 11.935988 41 42 43 44 45 41 H 0.000000 42 H 6.217613 0.000000 43 H 10.473568 7.597260 0.000000 44 H 5.767287 4.166341 9.282191 0.000000 45 H 11.639315 9.143378 2.246276 10.010423 0.000000 46 H 8.494859 8.088765 4.796007 7.561310 4.296996 47 H 13.190800 11.066217 4.697556 11.211931 2.451821 48 H 10.536354 10.233422 6.345079 9.105729 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479463 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): 0.2760339 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865176355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 -0.000001 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2239 2049. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2875 1261. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 -0.000002914 -0.000001903 2 9 0.000000211 -0.000002196 -0.000000856 3 9 -0.000000267 0.000001146 -0.000000229 4 8 -0.000000318 0.000001443 0.000000630 5 7 -0.000000012 -0.000000931 0.000002744 6 7 0.000000145 -0.000000072 -0.000001166 7 7 -0.000000398 0.000000273 0.000003456 8 7 -0.000000070 -0.000001146 0.000004829 9 7 -0.000000272 0.000002514 -0.000000005 10 6 -0.000000135 -0.000000052 -0.000000118 11 6 0.000000066 -0.000000318 -0.000001513 12 6 0.000000065 -0.000001313 0.000001307 13 6 -0.000000176 0.000000258 0.000000058 14 6 0.000000028 0.000001011 -0.000002610 15 6 0.000000165 -0.000001088 -0.000001586 16 6 0.000000404 -0.000000738 -0.000000424 17 6 -0.000000034 0.000001722 0.000000565 18 6 0.000000305 -0.000001002 -0.000001387 19 6 0.000000195 -0.000000574 -0.000000273 20 6 -0.000000163 0.000002128 0.000000103 21 6 -0.000000007 -0.000001878 0.000003647 22 6 0.000000377 -0.000002595 -0.000001792 23 6 -0.000000181 0.000000884 -0.000000139 24 6 0.000000026 -0.000000335 -0.000001103 25 6 -0.000000209 0.000000210 0.000004638 26 6 0.000000172 -0.000001146 -0.000001182 27 6 -0.000000040 0.000001217 -0.000000624 28 6 0.000000146 -0.000000408 -0.000000869 29 6 -0.000000237 0.000001949 -0.000000451 30 6 -0.000000235 0.000001125 -0.000000519 31 6 -0.000000151 0.000001844 -0.000000308 32 1 0.000000292 -0.000001264 -0.000002001 33 1 0.000000109 -0.000001371 0.000001337 34 1 0.000000255 -0.000002364 0.000000820 35 1 -0.000000093 0.000001921 -0.000002266 36 1 0.000000003 0.000001427 -0.000002692 37 1 0.000000153 0.000000665 -0.000003801 38 1 -0.000000219 0.000001317 0.000001623 39 1 -0.000000377 0.000002664 0.000000572 40 1 0.000000166 -0.000001479 -0.000000752 41 1 -0.000000430 0.000003194 0.000000484 42 1 0.000000191 -0.000002915 0.000003164 43 1 0.000000484 -0.000003452 -0.000001859 44 1 -0.000000453 0.000001008 0.000005628 45 1 0.000000412 -0.000002331 -0.000001459 46 1 -0.000000182 0.000001839 -0.000000624 47 1 0.000000206 -0.000001046 -0.000000975 48 1 -0.000000349 0.000003169 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000056 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 74 142 DE= -5.59D-11 DEPred=-1.52D-11 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00052 0.00220 0.00281 0.00355 0.00461 Eigenvalues --- 0.00576 0.00994 0.01240 0.01482 0.01543 Eigenvalues --- 0.01647 0.01794 0.01914 0.01961 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02195 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02481 Eigenvalues --- 0.02521 0.02934 0.03251 0.03831 0.04815 Eigenvalues --- 0.04934 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05737 0.05924 0.06480 0.06755 0.07278 Eigenvalues --- 0.07455 0.08196 0.09217 0.09292 0.12304 Eigenvalues --- 0.12873 0.14602 0.15082 0.15885 0.15989 Eigenvalues --- 0.15996 0.16003 0.16009 0.16015 0.16037 Eigenvalues --- 0.16080 0.16225 0.16272 0.16856 0.17084 Eigenvalues --- 0.17898 0.18421 0.20650 0.21514 0.22015 Eigenvalues --- 0.22493 0.22807 0.23336 0.23912 0.24093 Eigenvalues --- 0.24247 0.24567 0.24707 0.24999 0.25010 Eigenvalues --- 0.25086 0.25941 0.26599 0.26805 0.27257 Eigenvalues --- 0.28342 0.29206 0.29483 0.31118 0.31550 Eigenvalues --- 0.32517 0.33410 0.33909 0.34410 0.34508 Eigenvalues --- 0.34535 0.34591 0.34826 0.35377 0.35413 Eigenvalues --- 0.35416 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35706 0.35961 0.35997 0.36201 0.36592 Eigenvalues --- 0.37380 0.41269 0.42290 0.42642 0.42866 Eigenvalues --- 0.43150 0.44510 0.45227 0.45801 0.46392 Eigenvalues --- 0.46819 0.47203 0.47671 0.47711 0.48027 Eigenvalues --- 0.48757 0.49260 0.50703 0.51510 0.52810 Eigenvalues --- 0.53361 0.55413 0.56372 0.57747 0.61733 Eigenvalues --- 0.63900 0.66676 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.13079225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33140 0.66860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 -0.00000 0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 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1.92683 A55 2.14388 0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 -0.00000 0.00000 2.21245 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 -0.00000 0.00000 -0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 -0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 -0.00000 0.00000 -0.00000 2.09912 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 -0.00000 0.00000 -0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 0.00000 2.09332 A78 2.09017 -0.00000 -0.00000 0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 A85 3.14163 -0.00000 -0.00000 0.00000 -0.00000 3.14163 D1 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 0.00000 0.00000 -0.00000 0.00000 -0.00388 D4 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D5 -2.81059 0.00000 -0.00001 0.00000 -0.00000 -2.81059 D6 -0.73055 -0.00000 -0.00001 0.00000 -0.00000 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-3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D26 0.00780 0.00000 -0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 0.00000 -0.00000 3.13836 D30 -0.92406 0.00000 0.00001 -0.00000 0.00000 -0.92406 D31 1.24446 0.00000 0.00001 -0.00000 0.00001 1.24446 D32 -2.99049 0.00000 0.00001 -0.00000 0.00000 -2.99049 D33 -2.99459 0.00000 0.00001 -0.00000 0.00000 -2.99458 D34 -0.82607 0.00000 0.00001 -0.00000 0.00001 -0.82606 D35 1.22217 0.00000 0.00001 -0.00000 0.00000 1.22217 D36 1.17255 0.00000 0.00001 -0.00000 0.00000 1.17256 D37 -2.94212 0.00000 0.00001 -0.00000 0.00000 -2.94211 D38 -0.89388 -0.00000 0.00001 -0.00000 0.00000 -0.89388 D39 1.16667 -0.00000 0.00000 -0.00000 0.00000 1.16667 D40 -0.91784 0.00000 0.00000 -0.00000 0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 -0.00000 0.00000 -3.01887 D42 -3.06530 -0.00000 0.00000 -0.00000 0.00000 -3.06530 D43 1.13338 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0.00000 0.00000 1.06340 D62 -1.02533 0.00000 -0.00000 0.00000 0.00000 -1.02533 D63 1.91778 0.00000 0.00002 -0.00001 0.00000 1.91778 D64 -1.25112 0.00000 0.00002 -0.00001 0.00001 -1.25111 D65 -2.18524 0.00000 0.00002 -0.00001 0.00000 -2.18523 D66 0.92905 0.00000 0.00002 -0.00001 0.00001 0.92906 D67 -0.12013 0.00000 0.00002 -0.00001 0.00000 -0.12012 D68 2.99416 0.00000 0.00002 -0.00001 0.00001 2.99417 D69 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 0.00000 -0.00000 0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D74 0.00845 0.00000 -0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 -0.00000 0.00000 0.00385 D76 -3.12943 0.00000 -0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 -0.00000 0.00000 -0.00000 0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D87 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D88 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11933 -0.00000 -0.00002 -0.00001 -0.00003 -3.11936 D90 0.02250 -0.00000 -0.00002 -0.00001 -0.00003 0.02247 D91 0.02107 -0.00000 -0.00002 -0.00001 -0.00003 0.02104 D92 -3.12028 -0.00000 -0.00002 -0.00001 -0.00003 -3.12031 D93 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 0.00000 -0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.354828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701229 2.561141 2 9 0 -3.564275 -1.136566 1.728027 3 9 0 -6.998697 -1.092970 -1.444088 4 8 0 -0.864835 0.296947 -1.249643 5 7 0 -2.136039 2.031915 0.742858 6 7 0 1.551060 -1.019857 0.226880 7 7 0 -1.834016 2.740206 -0.365479 8 7 0 -3.515857 3.729758 0.760037 9 7 0 8.659863 0.910522 -1.678161 10 6 0 -1.554995 -0.206809 -0.135051 11 6 0 -0.884039 -1.559998 0.254998 12 6 0 -1.434373 0.798746 1.032771 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801515 -2.504261 -0.945467 15 6 0 0.479774 -1.381613 0.865117 16 6 0 -3.962329 -0.899202 0.459710 17 6 0 -3.507838 -0.231885 -1.769787 18 6 0 2.651016 -0.965470 1.052712 19 6 0 -5.296968 -1.122632 0.166479 20 6 0 -4.838915 -0.442209 -2.115266 21 6 0 -3.140292 2.632357 1.397649 22 6 0 2.402193 -1.304148 2.359767 23 6 0 -5.712394 -0.884574 -1.134751 24 6 0 3.947894 -0.566655 0.487969 25 6 0 -2.691348 3.746107 -0.312046 26 6 0 5.110700 -0.517371 1.271340 27 6 0 4.034031 -0.224390 -0.869253 28 6 0 6.322850 -0.138519 0.720282 29 6 0 5.241320 0.155977 -1.432138 30 6 0 6.395159 0.201108 -0.638448 31 6 0 7.643590 0.592203 -1.211630 32 1 0 -1.525262 -2.012117 1.017884 33 1 0 -0.377243 1.029858 1.187205 34 1 0 -1.850609 0.392107 1.954387 35 1 0 -0.146627 -2.086552 -1.711579 36 1 0 -1.792511 -2.664852 -1.377638 37 1 0 -0.401230 -3.472206 -0.633131 38 1 0 -1.066727 1.250790 -1.305409 39 1 0 -2.801722 0.106033 -2.519869 40 1 0 -5.983992 -1.469831 0.928905 41 1 0 -5.197446 -0.269347 -3.123678 42 1 0 -3.552959 2.246165 2.319368 43 1 0 3.084807 -1.343933 3.196543 44 1 0 -2.712762 4.514244 -1.073018 45 1 0 5.075766 -0.777975 2.323890 46 1 0 3.135977 -0.261154 -1.475358 47 1 0 7.215824 -0.104271 1.335103 48 1 0 5.296898 0.418913 -2.483163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596149 4.267136 6.292371 0.000000 5 N 5.057225 3.612435 6.180054 2.931916 0.000000 6 N 2.560017 5.332328 8.711821 3.122602 4.813964 7 N 5.913711 4.733490 6.521546 2.773188 1.349557 8 N 7.137418 4.961901 6.344056 4.780264 2.187891 9 N 9.346041 12.853880 15.787947 9.554056 11.120718 10 C 3.849516 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655153 2.960625 6.377705 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917958 4.080564 6.375376 2.818386 5.020785 15 C 1.747005 4.142341 7.832194 3.016247 4.302278 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745119 3.649658 18 C 2.535363 6.254211 9.968310 4.388136 5.656520 19 C 6.530155 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647117 21 C 5.939121 3.807059 6.069664 4.200000 1.340823 22 C 1.710497 6.002159 10.143502 5.124921 5.859971 23 C 7.489830 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635130 11.128238 5.189168 6.620557 25 C 7.055216 5.363246 6.576583 4.013969 2.087977 26 C 4.698414 8.709027 12.423460 6.536474 7.700220 27 C 4.972847 8.081595 11.081784 4.941192 6.764582 28 C 6.072904 9.988337 13.529932 7.465457 8.732932 29 C 6.289797 9.444353 12.303577 6.110508 7.916766 30 C 6.761410 10.323754 13.480322 7.286306 8.834093 31 C 8.185730 11.715224 14.740774 8.513632 10.076406 32 H 2.767326 2.329906 6.071624 3.302971 4.099131 33 H 3.258634 3.891408 7.434632 2.590971 2.072421 34 H 3.393639 2.307538 6.344911 3.353597 2.058699 35 H 4.382890 4.941020 6.928898 2.531852 5.190740 36 H 4.786465 3.888439 5.438713 3.106319 5.164700 37 H 3.829696 4.586407 7.060097 3.847276 5.932811 38 H 5.193025 4.597711 6.379711 0.976569 2.439053 39 H 6.457727 4.491120 4.495499 2.324102 3.846757 40 H 6.933486 2.569960 2.608207 5.837238 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844782 3.434048 6.098076 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169338 6.683873 44 H 7.989649 6.364165 7.067375 4.607779 3.129213 45 H 4.428912 8.667984 12.652649 7.015435 7.899701 46 H 4.904783 7.478061 10.168801 4.045852 6.162208 47 H 6.771399 10.836538 14.517369 8.493464 9.611003 48 H 7.113952 9.933479 12.431698 6.285173 8.261812 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608589 10.732772 12.733463 0.000000 10 C 3.231040 2.969149 4.488065 10.391003 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587421 2.425713 3.605245 10.452523 1.545800 13 C 4.669503 3.409314 4.386259 11.830019 1.533406 14 C 3.018686 5.376512 7.009950 10.085399 2.550058 15 C 1.298410 4.884402 6.488623 8.867694 2.553583 16 C 5.519622 4.296038 4.660130 12.929243 2.574570 17 C 5.495455 3.688778 4.700500 12.221556 2.546878 18 C 1.376538 5.988223 7.756362 6.861724 4.435862 19 C 6.849065 5.215029 5.202918 14.224259 3.864196 20 C 6.830162 4.713696 5.236713 13.573428 3.841978 21 C 6.059551 2.196954 1.323589 12.315396 3.594885 22 C 2.313969 6.459817 7.932381 7.769689 4.804957 23 C 7.391219 5.364012 5.450418 14.494117 4.329288 24 C 2.453236 6.715220 8.616308 5.392293 5.549723 25 C 6.403350 1.322766 1.352570 11.779508 4.116816 26 C 3.743584 7.843473 9.628968 4.830631 6.819522 27 C 2.828324 6.593678 8.677020 4.831220 5.637071 28 C 4.877517 8.717821 10.571911 3.509223 7.924436 29 C 4.213424 7.607653 9.709052 3.509459 6.928488 30 C 5.069994 8.616314 10.612982 2.590976 7.976513 31 C 6.464284 9.754738 11.758614 1.162664 9.295774 32 H 3.327766 4.959193 6.082605 10.933767 2.142261 33 H 2.973535 2.730990 4.162071 9.481237 2.159816 34 H 4.068080 3.300852 3.916560 11.132573 2.193591 35 H 2.788835 5.287425 7.161708 9.302571 2.828847 36 H 4.057087 5.499167 6.959211 11.051051 2.764491 37 H 3.250396 6.381111 7.969323 10.119477 3.498868 38 H 3.789005 1.921083 4.050875 9.739676 1.932029 39 H 5.268678 3.537897 4.939551 11.520573 2.709161 40 H 7.581051 6.051623 5.758119 15.063379 4.726864 41 H 7.571779 5.289398 5.822699 13.982368 4.712032 42 H 6.410649 3.226026 2.152659 12.919644 4.004137 43 H 3.358020 7.318676 8.674542 7.741224 5.824117 44 H 7.106067 2.102384 2.149528 11.945276 4.950611 45 H 4.108468 8.207033 9.827578 5.631446 7.095041 46 H 2.446468 5.911077 8.072873 5.650422 4.878995 47 H 5.844313 9.637563 11.410497 3.492107 8.893769 48 H 4.842075 7.792491 9.957143 3.492742 7.270047 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486575 17 C 3.570428 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450085 5.905615 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744328 4.800105 2.441085 4.681996 6.168761 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571905 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174548 6.526061 24 C 4.938479 5.579419 7.045116 5.325968 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680349 8.326394 6.619385 4.728362 27 C 5.218735 5.879450 7.078539 5.346599 4.120673 28 C 7.360457 7.819886 9.434199 7.689475 5.975600 29 C 6.581110 7.145194 8.348406 6.620390 5.505804 30 C 7.542311 8.028183 9.449021 7.694505 6.305354 31 C 8.916469 9.353577 10.749559 8.998819 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762770 1.089947 2.829963 4.230686 3.124624 35 H 2.165285 4.185056 3.537846 1.091004 2.743844 36 H 2.170604 4.234955 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781575 3.745984 39 H 3.762054 3.869205 2.130365 3.645985 4.943626 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629095 5.707680 3.426358 5.391071 7.026980 42 H 5.086417 2.870324 3.919303 6.387186 5.615920 43 H 4.944806 5.449401 7.188717 5.797077 3.496164 44 H 6.481071 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821652 8.581995 6.943428 4.859582 46 H 4.565266 5.319981 6.249245 4.562473 3.713310 47 H 8.300213 8.702456 10.410426 8.674023 6.872180 48 H 7.043975 7.603688 8.609329 6.935423 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286214 6.826608 4.501885 4.967781 22 C 6.654423 7.289131 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917260 7.797273 1.469653 9.267142 9.165169 25 C 4.877490 4.314637 7.252749 5.542821 5.040401 26 C 9.117258 9.143804 2.509709 10.483635 10.510451 27 C 8.134081 7.595446 2.481104 9.431177 8.962653 28 C 10.316561 10.141576 3.778455 11.674559 11.520310 29 C 9.455138 8.764257 3.760558 10.735265 10.121048 30 C 10.473500 9.976811 4.270777 11.794322 11.348976 31 C 11.820111 11.195758 5.699069 13.126229 12.557846 32 H 2.736683 3.856286 4.305575 3.967598 4.823021 33 H 4.135622 4.487362 3.629018 5.466149 5.742805 34 H 2.891523 4.123742 4.787552 4.167546 5.117434 35 H 4.547953 3.839390 4.089613 5.566171 4.988426 36 H 3.346860 3.002574 5.342231 4.128432 3.842500 37 H 4.527259 4.630624 4.294415 5.488908 5.574105 38 H 4.015299 2.893613 4.928910 5.068976 4.213255 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676853 4.781628 7.099881 4.361799 5.342941 43 H 7.572989 8.328508 2.219780 8.915403 9.581951 44 H 5.763339 4.862446 7.957142 6.323673 5.493017 45 H 9.229140 9.525474 2.744169 10.600321 10.868290 46 H 7.384954 6.650400 2.668780 8.634369 8.002572 47 H 11.240522 11.164835 4.653910 12.608437 12.543363 48 H 9.804652 8.857528 4.628133 11.028460 10.178977 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039600 8.845011 0.000000 24 C 7.829660 2.537068 9.800788 0.000000 25 C 2.089270 7.654269 5.589881 7.957353 0.000000 26 C 8.832645 3.023194 11.093398 1.402932 9.030854 27 C 8.048028 3.775624 9.772365 1.402361 7.829818 28 C 9.883705 4.406603 12.200198 2.424394 9.869741 29 C 9.186488 4.956929 11.007045 2.425275 8.779001 30 C 10.048955 5.215253 12.166259 2.801318 9.759005 31 C 11.281076 6.619915 13.437600 4.229629 10.842846 32 H 4.931904 4.210318 4.841205 5.685561 6.023755 33 H 3.201051 3.814151 6.125387 4.663109 3.870510 34 H 2.644231 4.596514 5.107453 6.057412 4.134354 35 H 6.395110 4.866672 5.723220 4.890112 6.515690 36 H 6.130184 5.780593 4.312060 6.390240 6.560777 37 H 6.992297 4.638652 5.929243 5.349203 7.579696 38 H 3.676265 5.656380 5.115772 5.627231 3.138913 39 H 4.673745 7.271876 3.372220 7.420034 4.258733 40 H 5.013412 8.508991 2.162167 9.982610 6.291858 41 H 5.752753 9.428334 2.144646 9.837155 5.505422 42 H 1.081205 6.933267 5.137668 8.217589 3.149054 43 H 7.602550 1.080620 9.816408 2.947109 8.460655 44 H 3.135040 8.473516 6.176475 8.521535 1.081467 45 H 8.943819 2.725094 11.329517 2.165031 9.367152 46 H 7.484526 4.041592 8.876843 2.146438 7.167228 47 H 10.711777 5.065637 13.185138 3.407463 10.755955 48 H 9.547052 5.899341 11.167891 3.408633 8.921661 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702501 5.026081 6.817211 6.260421 7.062950 34 H 7.053618 6.556065 8.283115 7.862554 8.645922 35 H 6.244968 4.653499 7.180731 5.842687 7.012842 36 H 7.699551 6.337420 8.754582 7.578576 8.706209 37 H 6.537541 5.502327 7.626168 6.755775 7.725553 38 H 6.922907 5.327675 7.787133 6.403603 7.564814 39 H 8.795926 7.039973 9.685875 8.116414 9.387833 40 H 11.140765 10.254037 12.380399 11.585569 12.589361 41 H 11.208727 9.502874 12.145384 10.583479 11.865335 42 H 9.153932 8.592634 10.284716 9.786829 10.578090 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592692 8.247144 10.320195 9.076943 10.086934 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383300 3.255799 0.000000 34 H 10.010171 2.600612 1.779354 0.000000 35 H 8.253069 3.058782 4.262410 4.742005 0.000000 36 H 9.983786 2.497201 4.715112 4.522252 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735683 4.031688 2.595636 3.460936 3.485600 39 H 10.538140 4.316434 4.524815 4.583167 3.536989 40 H 13.947935 4.492467 6.144168 4.647934 6.436407 41 H 13.011164 5.802992 6.595907 6.117645 5.550408 42 H 11.856064 4.892686 3.584183 2.543371 6.828182 43 H 6.630469 5.142544 4.653828 5.377278 5.923116 44 H 11.075002 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856246 7.034223 6.728355 46 H 4.595253 5.568598 4.593329 6.087359 3.763424 47 H 2.674679 8.952491 7.678723 9.101104 8.210809 48 H 2.674657 8.044197 6.785332 8.413050 6.041908 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162436 4.703821 2.407403 0.000000 40 H 4.931200 6.133245 6.047598 4.950175 0.000000 41 H 4.514496 6.282102 4.762326 2.498997 4.299214 42 H 6.394147 7.165920 4.506787 5.344412 4.653164 43 H 6.815878 5.598964 6.650970 8.332526 9.348858 44 H 7.244244 8.325868 3.662454 4.640433 7.107588 45 H 8.027132 6.782355 7.417407 9.289687 11.168836 46 H 5.484278 4.850983 4.469628 6.040041 9.508692 47 H 9.750161 8.557829 8.798246 10.735746 13.276479 48 H 7.809706 7.143675 6.524940 8.104744 11.935997 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473568 7.597248 0.000000 44 H 5.767287 4.166341 9.282199 0.000000 45 H 11.639311 9.143322 2.246274 10.010382 0.000000 46 H 8.494878 8.088786 4.796008 7.561353 4.296996 47 H 13.190801 11.066164 4.697555 11.211893 2.451821 48 H 10.536375 10.233431 6.345079 9.105762 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865082718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 811 236. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000499 -0.000002885 -0.000001924 2 9 0.000000327 -0.000002244 -0.000000603 3 9 -0.000000056 0.000001175 -0.000000181 4 8 -0.000000269 0.000001363 0.000000590 5 7 0.000000015 -0.000000998 0.000002692 6 7 0.000000056 -0.000000158 -0.000001260 7 7 -0.000000313 0.000000252 0.000003567 8 7 -0.000000175 -0.000001107 0.000004828 9 7 -0.000000294 0.000002470 -0.000000006 10 6 0.000000035 0.000000016 0.000000108 11 6 0.000000142 -0.000000357 -0.000001571 12 6 0.000000069 -0.000001280 0.000001247 13 6 0.000000097 0.000000321 0.000000065 14 6 0.000000040 0.000001024 -0.000002591 15 6 0.000000180 -0.000001007 -0.000001577 16 6 0.000000013 -0.000000811 -0.000000483 17 6 -0.000000294 0.000001767 0.000000226 18 6 0.000000239 -0.000001044 -0.000001322 19 6 0.000000025 -0.000000552 -0.000000560 20 6 -0.000000267 0.000002058 0.000000301 21 6 0.000000031 -0.000001888 0.000003556 22 6 0.000000350 -0.000002574 -0.000001689 23 6 -0.000000099 0.000000874 -0.000000062 24 6 0.000000106 -0.000000311 -0.000001119 25 6 -0.000000230 0.000000203 0.000004650 26 6 0.000000281 -0.000001125 -0.000001192 27 6 -0.000000130 0.000001222 -0.000000623 28 6 0.000000111 -0.000000426 -0.000000913 29 6 -0.000000216 0.000001978 -0.000000470 30 6 -0.000000125 0.000001108 -0.000000421 31 6 -0.000000184 0.000001870 -0.000000304 32 1 0.000000254 -0.000001278 -0.000001982 33 1 0.000000073 -0.000001404 0.000001324 34 1 0.000000242 -0.000002369 0.000000806 35 1 -0.000000095 0.000001920 -0.000002265 36 1 -0.000000032 0.000001421 -0.000002706 37 1 0.000000148 0.000000670 -0.000003805 38 1 -0.000000252 0.000001405 0.000001645 39 1 -0.000000351 0.000002677 0.000000598 40 1 0.000000243 -0.000001470 -0.000000766 41 1 -0.000000391 0.000003201 0.000000512 42 1 0.000000164 -0.000002924 0.000003164 43 1 0.000000494 -0.000003446 -0.000001868 44 1 -0.000000456 0.000001040 0.000005617 45 1 0.000000363 -0.000002352 -0.000001469 46 1 -0.000000189 0.000001870 -0.000000626 47 1 0.000000172 -0.000001073 -0.000001010 48 1 -0.000000355 0.000003178 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000026 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 74 143 DE= 3.18D-12 DEPred=-1.35D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00052 0.00218 0.00302 0.00355 0.00465 Eigenvalues --- 0.00582 0.00994 0.01239 0.01482 0.01541 Eigenvalues --- 0.01649 0.01798 0.01919 0.01968 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02935 0.03249 0.03831 0.04824 Eigenvalues --- 0.04934 0.05008 0.05458 0.05590 0.05639 Eigenvalues --- 0.05736 0.05923 0.06488 0.06755 0.07278 Eigenvalues --- 0.07447 0.08200 0.09216 0.09292 0.12307 Eigenvalues --- 0.12865 0.14604 0.15076 0.15874 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16079 0.16212 0.16271 0.16835 0.17072 Eigenvalues --- 0.17889 0.18422 0.20657 0.21514 0.22016 Eigenvalues --- 0.22494 0.22811 0.23336 0.23908 0.24091 Eigenvalues --- 0.24243 0.24542 0.24726 0.25002 0.25011 Eigenvalues --- 0.25086 0.25942 0.26590 0.26803 0.27269 Eigenvalues --- 0.28330 0.29205 0.29488 0.31106 0.31550 Eigenvalues --- 0.32517 0.33392 0.33908 0.34409 0.34508 Eigenvalues --- 0.34535 0.34582 0.34826 0.35377 0.35412 Eigenvalues --- 0.35417 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35703 0.35961 0.35995 0.36192 0.36591 Eigenvalues --- 0.37318 0.41266 0.42290 0.42635 0.42815 Eigenvalues --- 0.43147 0.44442 0.45257 0.45803 0.46394 Eigenvalues --- 0.46818 0.47202 0.47666 0.47705 0.48033 Eigenvalues --- 0.48706 0.49263 0.50693 0.51414 0.52815 Eigenvalues --- 0.53386 0.55412 0.56384 0.57756 0.61735 Eigenvalues --- 0.63894 0.66573 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.17693512D-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: 0.51934 0.48066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 -0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 -0.00000 0.00000 0.00000 1.96969 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 -0.00000 0.00000 0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 -0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 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1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 -0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 -0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A73 2.07367 0.00000 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0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.154492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701246 2.561139 2 9 0 -3.564274 -1.136548 1.728034 3 9 0 -6.998701 -1.092968 -1.444076 4 8 0 -0.864837 0.296936 -1.249652 5 7 0 -2.136029 2.031916 0.742846 6 7 0 1.551058 -1.019858 0.226882 7 7 0 -1.834014 2.740200 -0.365497 8 7 0 -3.515842 3.729764 0.760027 9 7 0 8.659854 0.910554 -1.678148 10 6 0 -1.554994 -0.206812 -0.135056 11 6 0 -0.884041 -1.560002 0.254998 12 6 0 -1.434364 0.798748 1.032762 13 6 0 -3.029968 -0.450542 -0.476198 14 6 0 -0.801520 -2.504270 -0.945463 15 6 0 0.479772 -1.381619 0.865117 16 6 0 -3.962329 -0.899193 0.459715 17 6 0 -3.507839 -0.231896 -1.769788 18 6 0 2.651014 -0.965477 1.052713 19 6 0 -5.296969 -1.122621 0.166489 20 6 0 -4.838918 -0.442219 -2.115262 21 6 0 -3.140275 2.632366 1.397642 22 6 0 2.402192 -1.304164 2.359766 23 6 0 -5.712397 -0.884573 -1.134743 24 6 0 3.947891 -0.566657 0.487972 25 6 0 -2.691341 3.746105 -0.312064 26 6 0 5.110703 -0.517398 1.271338 27 6 0 4.034022 -0.224361 -0.869242 28 6 0 6.322851 -0.138538 0.720281 29 6 0 5.241309 0.156014 -1.432125 30 6 0 6.395154 0.201122 -0.638441 31 6 0 7.643583 0.592227 -1.211621 32 1 0 -1.525266 -2.012116 1.017886 33 1 0 -0.377233 1.029857 1.187189 34 1 0 -1.850596 0.392114 1.954382 35 1 0 -0.146631 -2.086564 -1.711577 36 1 0 -1.792516 -2.664861 -1.377633 37 1 0 -0.401236 -3.472214 -0.633123 38 1 0 -1.066729 1.250779 -1.305424 39 1 0 -2.801724 0.106014 -2.519874 40 1 0 -5.983993 -1.469812 0.928919 41 1 0 -5.197449 -0.269364 -3.123675 42 1 0 -3.552934 2.246180 2.319367 43 1 0 3.084806 -1.343952 3.196542 44 1 0 -2.712760 4.514237 -1.073040 45 1 0 5.075775 -0.778030 2.323881 46 1 0 3.135965 -0.261107 -1.475343 47 1 0 7.215829 -0.104309 1.335097 48 1 0 5.296882 0.418976 -2.483144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744384 4.675411 0.000000 4 O 4.596158 4.267136 6.292370 0.000000 5 N 5.057236 3.612429 6.180057 2.931917 0.000000 6 N 2.560017 5.332326 8.711821 3.122603 4.813955 7 N 5.913726 4.733482 6.521541 2.773188 1.349557 8 N 7.137428 4.961893 6.344062 4.780266 2.187891 9 N 9.346041 12.853872 15.787946 9.554050 11.120691 10 C 3.849521 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087523 6.363492 2.390096 3.835016 12 C 3.655163 2.960623 6.377708 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417591 2.906509 14 C 3.917952 4.080571 6.375377 2.818385 5.020786 15 C 1.747005 4.142342 7.832193 3.016251 4.302278 16 C 5.222211 1.350340 3.589083 3.734585 3.465103 17 C 6.249055 3.613355 3.610214 2.745117 3.649663 18 C 2.535363 6.254209 9.968310 4.388141 5.656516 19 C 6.530154 2.332563 2.343221 4.864606 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647121 21 C 5.939129 3.807052 6.069673 4.200002 1.340823 22 C 1.710497 6.002158 10.143500 5.124929 5.859976 23 C 7.489829 3.587954 1.339288 4.990792 4.982134 24 C 3.975881 7.635127 11.128238 5.189170 6.620546 25 C 7.055229 5.363237 6.576581 4.013970 2.087977 26 C 4.698415 8.709027 12.423462 6.536483 7.700223 27 C 4.972846 8.081586 11.081782 4.941182 6.764551 28 C 6.072905 9.988335 13.529934 7.465462 8.732928 29 C 6.289797 9.444344 12.303575 6.110497 7.916731 30 C 6.761411 10.323747 13.480321 7.286303 8.834073 31 C 8.185730 11.715216 14.740773 8.513627 10.076381 32 H 2.767325 2.329910 6.071620 3.302971 4.099131 33 H 3.258649 3.891408 7.434634 2.590970 2.072421 34 H 3.393644 2.307538 6.344916 3.353597 2.058699 35 H 4.382887 4.941026 6.928899 2.531851 5.190740 36 H 4.786459 3.888449 5.438715 3.106318 5.164702 37 H 3.829685 4.586416 7.060099 3.847275 5.932811 38 H 5.193038 4.597710 6.379708 0.976569 2.439055 39 H 6.457730 4.491120 4.495499 2.324101 3.846763 40 H 6.933484 2.569959 2.608207 5.837237 5.206107 41 H 8.351487 5.192143 2.596899 4.754387 5.442258 42 H 5.844785 3.434043 6.098092 4.874764 2.130481 43 H 2.445334 6.812474 11.102947 6.169346 6.683878 44 H 7.989664 6.364155 7.067369 4.607780 3.129213 45 H 4.428914 8.667988 12.652653 7.015451 7.899721 46 H 4.904782 7.478049 10.168796 4.045832 6.162162 47 H 6.771400 10.836537 14.517372 8.493473 9.611008 48 H 7.113952 9.933467 12.431693 6.285155 8.261765 6 7 8 9 10 6 N 0.000000 7 N 5.093885 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608588 10.732750 12.733429 0.000000 10 C 3.231037 2.969147 4.488065 10.390994 0.000000 11 C 2.494445 4.447381 5.929844 10.046225 1.559949 12 C 3.587411 2.425714 3.605245 10.452501 1.545801 13 C 4.669502 3.409310 4.386261 11.830013 1.533405 14 C 3.018691 5.376511 7.009952 10.085408 2.550058 15 C 1.298410 4.884405 6.488622 8.867694 2.553584 16 C 5.519621 4.296032 4.660127 12.929237 2.574570 17 C 5.495454 3.688777 4.700508 12.221553 2.546877 18 C 1.376538 5.988225 7.756357 6.861724 4.435862 19 C 6.849064 5.215022 5.202917 14.224254 3.864197 20 C 6.830161 4.713695 5.236722 13.573427 3.841977 21 C 6.059540 2.196954 1.323589 12.315363 3.594886 22 C 2.313969 6.459828 7.932385 7.769689 4.804960 23 C 7.391218 5.364008 5.450423 14.494115 4.329288 24 C 2.453236 6.715217 8.616296 5.392293 5.549720 25 C 6.403344 1.322766 1.352570 11.779481 4.116815 26 C 3.743585 7.843486 9.628972 4.830630 6.819525 27 C 2.828323 6.593650 8.676985 4.831220 5.637059 28 C 4.877517 8.717826 10.571907 3.509222 7.924437 29 C 4.213423 7.607622 9.709012 3.509460 6.928475 30 C 5.069994 8.616299 10.612957 2.590976 7.976506 31 C 6.464284 9.754719 11.758584 1.162664 9.295766 32 H 3.327767 4.959191 6.082604 10.933768 2.142261 33 H 2.973521 2.730992 4.162071 9.481210 2.159815 34 H 4.068068 3.300852 3.916559 11.132548 2.193591 35 H 2.788841 5.287423 7.161710 9.302582 2.828847 36 H 4.057092 5.499166 6.959215 11.051061 2.764492 37 H 3.250402 6.381110 7.969324 10.119491 3.498868 38 H 3.789005 1.921084 4.050878 9.739666 1.932029 39 H 5.268678 3.537900 4.939562 11.520571 2.709161 40 H 7.581050 6.051615 5.758115 15.063373 4.726865 41 H 7.571778 5.289397 5.822712 13.982368 4.712032 42 H 6.410635 3.226026 2.152659 12.919607 4.004139 43 H 3.358020 7.318689 8.674546 7.741225 5.824120 44 H 7.106064 2.102384 2.149528 11.945252 4.950610 45 H 4.108468 8.207062 9.827600 5.631446 7.095051 46 H 2.446467 5.911031 8.072823 5.650423 4.878976 47 H 5.844313 9.637578 11.410503 3.492106 8.893772 48 H 4.842074 7.792444 9.957087 3.492742 7.270030 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486575 17 C 3.570426 3.635355 1.396259 3.628686 4.915855 18 C 3.672387 4.450079 5.905615 4.275580 2.218706 19 C 4.435433 4.400205 2.450312 4.832644 5.824594 20 C 4.744325 4.800108 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609400 6.111051 5.431427 22 C 3.910860 4.571908 6.187062 4.756949 2.436324 23 C 5.069576 5.082638 2.795977 5.174549 6.526059 24 C 4.938480 5.579408 7.045114 5.325973 3.582492 25 C 5.634062 3.474976 4.213484 6.560473 6.142904 26 C 6.169030 6.680349 8.326397 6.619384 4.728363 27 C 5.218735 5.879423 7.078531 5.346612 4.120672 28 C 7.360458 7.819881 9.434200 7.689476 5.975600 29 C 6.581110 7.145165 8.348397 6.620403 5.505804 30 C 7.542312 8.028164 9.449016 7.694512 6.305354 31 C 8.916469 9.353557 10.749554 8.998827 7.715510 32 H 1.094338 2.812372 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579420 34 H 2.762768 1.089946 2.829966 4.230686 3.124619 35 H 2.165285 4.185054 3.537847 1.091004 2.743845 36 H 2.170605 4.234957 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718729 38 H 3.220059 2.409689 2.726980 3.781574 3.745989 39 H 3.762051 3.869208 2.130366 3.645980 4.943626 40 H 5.145077 5.084906 3.426300 5.607267 6.464682 41 H 5.629091 5.707683 3.426358 5.391068 7.026978 42 H 5.086416 2.870323 3.919310 6.387188 5.615914 43 H 4.944806 5.449404 7.188718 5.797074 3.496164 44 H 6.481070 4.457977 5.010576 7.275201 6.979243 45 H 6.356977 6.821666 8.582002 6.943421 4.859583 46 H 4.565266 5.319942 6.249232 4.562492 3.713309 47 H 8.300214 8.702457 10.410429 8.674021 6.872180 48 H 7.043975 7.603650 8.609316 6.935441 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814406 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286223 6.826600 4.501888 4.967792 22 C 6.654421 7.289132 1.372956 8.007528 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917258 7.797273 1.469653 9.267140 9.165169 25 C 4.877484 4.314640 7.252750 5.542815 5.040403 26 C 9.117259 9.143808 2.509710 10.483636 10.510455 27 C 8.134074 7.595440 2.481104 9.431172 8.962650 28 C 10.316561 10.141579 3.778456 11.674559 11.520313 29 C 9.455130 8.764251 3.760558 10.735259 10.121044 30 C 10.473495 9.976809 4.270777 11.794318 11.348976 31 C 11.820106 11.195756 5.699069 13.126225 12.557845 32 H 2.736682 3.856281 4.305575 3.967596 4.823016 33 H 4.135622 4.487363 3.629011 5.466150 5.742806 34 H 2.891525 4.123746 4.787542 4.167550 5.117439 35 H 4.547957 3.839388 4.089616 5.566174 4.988425 36 H 3.346867 3.002572 5.342233 4.128438 3.842498 37 H 4.527264 4.630621 4.294416 5.488913 5.574103 38 H 4.015296 2.893610 4.928916 5.068973 4.213252 39 H 3.351924 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676858 4.781640 7.099869 4.361808 5.342956 43 H 7.572988 8.328510 2.219779 8.915400 9.581951 44 H 5.763332 4.862446 7.957146 6.323665 5.493016 45 H 9.229145 9.525482 2.744170 10.600325 10.868297 46 H 7.384943 6.650390 2.668780 8.634361 8.002565 47 H 11.240523 11.164840 4.653911 12.608438 12.543368 48 H 9.804641 8.857519 4.628133 11.028452 10.178970 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039608 8.845010 0.000000 24 C 7.829645 2.537068 9.800788 0.000000 25 C 2.089270 7.654278 5.589880 7.957348 0.000000 26 C 8.832644 3.023195 11.093401 1.402932 9.030865 27 C 8.047993 3.775624 9.772362 1.402361 7.829787 28 C 9.883697 4.406605 12.200200 2.424394 9.869744 29 C 9.186449 4.956929 11.007040 2.425275 8.778965 30 C 10.048929 5.215254 12.166258 2.801318 9.758986 31 C 11.281046 6.619915 13.437598 4.229629 10.842823 32 H 4.931904 4.210316 4.841201 5.685562 6.023753 33 H 3.201050 3.814157 6.125389 4.663096 3.870511 34 H 2.644231 4.596510 5.107458 6.057397 4.134354 35 H 6.395111 4.866671 5.723222 4.890118 6.515690 36 H 6.130189 5.780590 4.312062 6.390244 6.560777 37 H 6.992298 4.638646 5.929244 5.349208 7.579696 38 H 3.676268 5.656391 5.115769 5.627234 3.138914 39 H 4.673756 7.271879 3.372220 7.420036 4.258740 40 H 5.013412 8.508988 2.162167 9.982608 6.291850 41 H 5.752766 9.428334 2.144646 9.837156 5.505427 42 H 1.081205 6.933261 5.137682 8.217570 3.149055 43 H 7.602550 1.080620 9.816406 2.947109 8.460666 44 H 3.135041 8.473528 6.176470 8.521533 1.081467 45 H 8.943835 2.725096 11.329522 2.165031 9.367182 46 H 7.484478 4.041591 8.876836 2.146438 7.167179 47 H 10.711778 5.065639 13.185141 3.407463 10.755968 48 H 9.547000 5.899341 11.167885 3.408633 8.921608 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702502 5.026046 6.817204 6.260385 7.062927 34 H 7.053613 6.556037 8.283106 7.862525 8.645900 35 H 6.244968 4.653514 7.180734 5.842701 7.012851 36 H 7.699551 6.337432 8.754584 7.578589 8.706216 37 H 6.537536 5.502346 7.626168 6.755795 7.725564 38 H 6.922920 5.327659 7.787141 6.403585 7.564809 39 H 8.795933 7.039969 9.685880 8.116408 9.387832 40 H 11.140765 10.254032 12.380397 11.585563 12.589357 41 H 11.208732 9.502871 12.145387 10.583476 11.865336 42 H 9.153925 8.592596 10.284702 9.786788 10.578060 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592707 8.247115 10.320203 9.076908 10.086919 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383275 3.255802 0.000000 34 H 10.010147 2.600612 1.779354 0.000000 35 H 8.253079 3.058782 4.262406 4.742004 0.000000 36 H 9.983794 2.497200 4.715112 4.522255 1.776199 37 H 9.031802 2.474098 4.856208 4.871228 1.774236 38 H 8.735675 4.031688 2.595637 3.460937 3.485599 39 H 10.538139 4.316429 4.524816 4.583171 3.536985 40 H 13.947930 4.492467 6.144169 4.647937 6.436412 41 H 13.011164 5.802986 6.595909 6.117650 5.550405 42 H 11.856030 4.892686 3.584181 2.543370 6.828184 43 H 6.630470 5.142543 4.653835 5.377275 5.923115 44 H 11.074981 6.955242 4.764895 5.186570 7.110789 45 H 4.579412 6.841223 5.856263 7.034229 6.728351 46 H 4.595253 5.568599 4.593280 6.087323 3.763447 47 H 2.674679 8.952491 7.678724 9.101100 8.210809 48 H 2.674657 8.044198 6.785286 8.413014 6.041927 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982991 4.816797 0.000000 39 H 3.162430 4.703816 2.407402 0.000000 40 H 4.931207 6.133251 6.047594 4.950175 0.000000 41 H 4.514492 6.282098 4.762324 2.498997 4.299214 42 H 6.394154 7.165922 4.506790 5.344425 4.653170 43 H 6.815875 5.598958 6.650982 8.332529 9.348854 44 H 7.244244 8.325867 3.662455 4.640438 7.107577 45 H 8.027126 6.782341 7.417430 9.289697 11.168838 46 H 5.484296 4.851013 4.469598 6.040031 9.508684 47 H 9.750160 8.557824 8.798260 10.735753 13.276479 48 H 7.809723 7.143703 6.524911 8.104734 11.935990 41 42 43 44 45 41 H 0.000000 42 H 6.217645 0.000000 43 H 10.473568 7.597242 0.000000 44 H 5.767289 4.166342 9.282213 0.000000 45 H 11.639319 9.143330 2.246277 10.010416 0.000000 46 H 8.494872 8.088739 4.796007 7.561305 4.296996 47 H 13.190806 11.066158 4.697557 11.211912 2.451821 48 H 10.536370 10.233379 6.345079 9.105708 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866822677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 765. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000002880 -0.000001975 2 9 0.000000320 -0.000002233 -0.000000747 3 9 -0.000000148 0.000001156 -0.000000193 4 8 -0.000000081 0.000001293 0.000000527 5 7 -0.000000086 -0.000001083 0.000002745 6 7 0.000000051 -0.000000260 -0.000001300 7 7 -0.000000089 0.000000274 0.000003445 8 7 -0.000000155 -0.000001113 0.000004839 9 7 -0.000000268 0.000002456 -0.000000063 10 6 -0.000000011 0.000000060 0.000000152 11 6 0.000000154 -0.000000401 -0.000001534 12 6 0.000000121 -0.000001285 0.000001124 13 6 -0.000000122 0.000000344 -0.000000095 14 6 0.000000026 0.000000979 -0.000002699 15 6 0.000000249 -0.000000891 -0.000001496 16 6 0.000000114 -0.000000827 -0.000000303 17 6 -0.000000216 0.000001780 0.000000341 18 6 0.000000115 -0.000001062 -0.000001380 19 6 0.000000127 -0.000000566 -0.000000421 20 6 -0.000000294 0.000002065 0.000000273 21 6 0.000000020 -0.000001743 0.000003435 22 6 0.000000472 -0.000002530 -0.000001652 23 6 -0.000000067 0.000000918 -0.000000186 24 6 0.000000143 -0.000000309 -0.000001023 25 6 -0.000000420 0.000000123 0.000004890 26 6 0.000000173 -0.000001124 -0.000001165 27 6 -0.000000085 0.000001273 -0.000000818 28 6 0.000000095 -0.000000392 -0.000001020 29 6 -0.000000094 0.000001949 -0.000000318 30 6 0.000000015 0.000001161 -0.000000647 31 6 -0.000000442 0.000001815 -0.000000090 32 1 0.000000282 -0.000001296 -0.000001983 33 1 0.000000083 -0.000001407 0.000001344 34 1 0.000000219 -0.000002377 0.000000801 35 1 -0.000000098 0.000001923 -0.000002243 36 1 0.000000002 0.000001444 -0.000002676 37 1 0.000000128 0.000000685 -0.000003800 38 1 -0.000000285 0.000001427 0.000001723 39 1 -0.000000349 0.000002665 0.000000635 40 1 0.000000218 -0.000001487 -0.000000760 41 1 -0.000000422 0.000003202 0.000000500 42 1 0.000000142 -0.000002882 0.000003130 43 1 0.000000570 -0.000003484 -0.000001798 44 1 -0.000000436 0.000001018 0.000005630 45 1 0.000000329 -0.000002313 -0.000001447 46 1 -0.000000188 0.000001874 -0.000000603 47 1 0.000000160 -0.000001061 -0.000000975 48 1 -0.000000393 0.000003125 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000042 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 74 144 DE= 8.50D-11 DEPred=-3.15D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00053 0.00227 0.00313 0.00355 0.00467 Eigenvalues --- 0.00582 0.00995 0.01240 0.01482 0.01540 Eigenvalues --- 0.01648 0.01796 0.01916 0.01965 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02936 0.03250 0.03831 0.04818 Eigenvalues --- 0.04936 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05735 0.05923 0.06488 0.06754 0.07278 Eigenvalues --- 0.07448 0.08196 0.09216 0.09292 0.12311 Eigenvalues --- 0.12843 0.14609 0.15084 0.15859 0.15989 Eigenvalues --- 0.15996 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16078 0.16204 0.16272 0.16847 0.17071 Eigenvalues --- 0.17889 0.18422 0.20646 0.21514 0.22031 Eigenvalues --- 0.22496 0.22812 0.23336 0.23908 0.24083 Eigenvalues --- 0.24243 0.24554 0.24724 0.25001 0.25010 Eigenvalues --- 0.25086 0.25941 0.26589 0.26805 0.27251 Eigenvalues --- 0.28326 0.29162 0.29480 0.31111 0.31552 Eigenvalues --- 0.32516 0.33394 0.33907 0.34409 0.34507 Eigenvalues --- 0.34535 0.34585 0.34826 0.35377 0.35413 Eigenvalues --- 0.35415 0.35479 0.35495 0.35556 0.35586 Eigenvalues --- 0.35703 0.35961 0.35995 0.36198 0.36593 Eigenvalues --- 0.37295 0.41293 0.42299 0.42637 0.42840 Eigenvalues --- 0.43150 0.44418 0.45245 0.45801 0.46380 Eigenvalues --- 0.46817 0.47184 0.47667 0.47706 0.48022 Eigenvalues --- 0.48705 0.49251 0.50664 0.51337 0.52811 Eigenvalues --- 0.53369 0.55333 0.56366 0.57747 0.61739 Eigenvalues --- 0.63904 0.66490 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.29966017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41197 0.58803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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-3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.125868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701219 2.561145 2 9 0 -3.564277 -1.136569 1.728025 3 9 0 -6.998693 -1.092976 -1.444095 4 8 0 -0.864834 0.296950 -1.249638 5 7 0 -2.136044 2.031916 0.742860 6 7 0 1.551062 -1.019855 0.226882 7 7 0 -1.834019 2.740208 -0.365475 8 7 0 -3.515866 3.729756 0.760036 9 7 0 8.659865 0.910511 -1.678167 10 6 0 -1.554995 -0.206806 -0.135048 11 6 0 -0.884038 -1.559995 0.255001 12 6 0 -1.434377 0.798748 1.032775 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801513 -2.504259 -0.945463 15 6 0 0.479775 -1.381609 0.865120 16 6 0 -3.962329 -0.899205 0.459708 17 6 0 -3.507835 -0.231884 -1.769788 18 6 0 2.651017 -0.965466 1.052713 19 6 0 -5.296967 -1.122636 0.166474 20 6 0 -4.838911 -0.442210 -2.115269 21 6 0 -3.140301 2.632355 1.397648 22 6 0 2.402194 -1.304140 2.359770 23 6 0 -5.712391 -0.884578 -1.134756 24 6 0 3.947895 -0.566655 0.487969 25 6 0 -2.691353 3.746108 -0.312045 26 6 0 5.110704 -0.517379 1.271337 27 6 0 4.034030 -0.224385 -0.869252 28 6 0 6.322854 -0.138530 0.720277 29 6 0 5.241319 0.155979 -1.432139 30 6 0 6.395161 0.201102 -0.638451 31 6 0 7.643592 0.592195 -1.211636 32 1 0 -1.525261 -2.012114 1.017888 33 1 0 -0.377247 1.029861 1.187211 34 1 0 -1.850614 0.392108 1.954390 35 1 0 -0.146626 -2.086549 -1.711576 36 1 0 -1.792509 -2.664851 -1.377634 37 1 0 -0.401227 -3.472203 -0.633126 38 1 0 -1.066727 1.250793 -1.305405 39 1 0 -2.801718 0.106036 -2.519868 40 1 0 -5.983993 -1.469837 0.928899 41 1 0 -5.197440 -0.269347 -3.123681 42 1 0 -3.552970 2.246162 2.319366 43 1 0 3.084808 -1.343921 3.196546 44 1 0 -2.712766 4.514245 -1.073016 45 1 0 5.075772 -0.777988 2.323886 46 1 0 3.135975 -0.261144 -1.475356 47 1 0 7.215829 -0.104287 1.335095 48 1 0 5.296896 0.418918 -2.483163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744389 4.675411 0.000000 4 O 4.596146 4.267136 6.292371 0.000000 5 N 5.057222 3.612436 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711821 3.122602 4.813968 7 N 5.913707 4.733492 6.521548 2.773188 1.349557 8 N 7.137415 4.961902 6.344054 4.780263 2.187891 9 N 9.346041 12.853884 15.787945 9.554056 11.120727 10 C 3.849514 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655150 2.960625 6.377705 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080561 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832195 3.016246 4.302279 16 C 5.222213 1.350340 3.589083 3.734585 3.465106 17 C 6.249054 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254215 9.968311 4.388135 5.656524 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133880 4.647116 21 C 5.939119 3.807059 6.069662 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124918 5.859972 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635135 11.128238 5.189167 6.620563 25 C 7.055212 5.363247 6.576584 4.013968 2.087977 26 C 4.698414 8.709034 12.423461 6.536475 7.700231 27 C 4.972846 8.081597 11.081781 4.941190 6.764586 28 C 6.072905 9.988343 13.529933 7.465458 8.732943 29 C 6.289797 9.444356 12.303574 6.110507 7.916770 30 C 6.761410 10.323758 13.480320 7.286307 8.834102 31 C 8.185730 11.715228 14.740772 8.513632 10.076415 32 H 2.767327 2.329906 6.071626 3.302971 4.099131 33 H 3.258629 3.891409 7.434632 2.590971 2.072420 34 H 3.393638 2.307540 6.344911 3.353597 2.058699 35 H 4.382892 4.941018 6.928893 2.531852 5.190741 36 H 4.786466 3.888435 5.438709 3.106321 5.164700 37 H 3.829699 4.586405 7.060096 3.847276 5.932811 38 H 5.193021 4.597712 6.379711 0.976569 2.439053 39 H 6.457726 4.491120 4.495499 2.324102 3.846756 40 H 6.933489 2.569960 2.608207 5.837238 5.206111 41 H 8.351489 5.192143 2.596899 4.754388 5.442251 42 H 5.844781 3.434047 6.098072 4.874760 2.130481 43 H 2.445334 6.812480 11.102951 6.169334 6.683872 44 H 7.989644 6.364166 7.067376 4.607779 3.129213 45 H 4.428913 8.667992 12.652652 7.015438 7.899714 46 H 4.904783 7.478061 10.168796 4.045849 6.162206 47 H 6.771399 10.836545 14.517371 8.493466 9.611017 48 H 7.113952 9.933481 12.431693 6.285171 8.261815 6 7 8 9 10 6 N 0.000000 7 N 5.093892 0.000000 8 N 6.965401 2.252685 0.000000 9 N 7.608588 10.732779 12.733476 0.000000 10 C 3.231042 2.969149 4.488064 10.391005 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587425 2.425713 3.605245 10.452531 1.545800 13 C 4.669504 3.409315 4.386257 11.830020 1.533406 14 C 3.018684 5.376513 7.009949 10.085395 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519624 4.296040 4.660129 12.929245 2.574570 17 C 5.495455 3.688779 4.700497 12.221554 2.546878 18 C 1.376538 5.988224 7.756366 6.861724 4.435863 19 C 6.849066 5.215031 5.202917 14.224259 3.864196 20 C 6.830161 4.713698 5.236710 13.573425 3.841978 21 C 6.059556 2.196954 1.323589 12.315409 3.594884 22 C 2.313969 6.459815 7.932382 7.769689 4.804956 23 C 7.391218 5.364014 5.450416 14.494116 4.329288 24 C 2.453236 6.715224 8.616316 5.392293 5.549725 25 C 6.403353 1.322766 1.352570 11.779518 4.116815 26 C 3.743585 7.843481 9.628982 4.830630 6.819525 27 C 2.828324 6.593679 8.677024 4.831220 5.637071 28 C 4.877517 8.717830 10.571926 3.509223 7.924440 29 C 4.213424 7.607656 9.709058 3.509459 6.928488 30 C 5.069994 8.616320 10.612993 2.590976 7.976515 31 C 6.464284 9.754745 11.758626 1.162664 9.295776 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973541 2.730989 4.162071 9.481247 2.159816 34 H 4.068085 3.300852 3.916560 11.132582 2.193591 35 H 2.788834 5.287425 7.161707 9.302568 2.828847 36 H 4.057086 5.499169 6.959209 11.051048 2.764492 37 H 3.250393 6.381111 7.969322 10.119471 3.498868 38 H 3.789005 1.921084 4.050875 9.739678 1.932029 39 H 5.268677 3.537897 4.939547 11.520570 2.709161 40 H 7.581052 6.051625 5.758119 15.063380 4.726864 41 H 7.571777 5.289398 5.822695 13.982364 4.712032 42 H 6.410654 3.226026 2.152659 12.919658 4.004136 43 H 3.358020 7.318672 8.674542 7.741225 5.824116 44 H 7.106070 2.102384 2.149528 11.945285 4.950611 45 H 4.108468 8.207044 9.827595 5.631446 7.095046 46 H 2.446468 5.911073 8.072871 5.650422 4.878993 47 H 5.844313 9.637575 11.410516 3.492107 8.893773 48 H 4.842075 7.792492 9.957146 3.492742 7.270047 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813327 4.486576 17 C 3.570429 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450089 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744328 4.800105 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609394 6.111048 5.431431 22 C 3.910861 4.571906 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579425 7.045116 5.325966 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680358 8.326397 6.619382 4.728362 27 C 5.218735 5.879454 7.078538 5.346598 4.120673 28 C 7.360457 7.819895 9.434202 7.689471 5.975600 29 C 6.581110 7.145199 8.348405 6.620389 5.505804 30 C 7.542311 8.028190 9.449021 7.694502 6.305354 31 C 8.916469 9.353585 10.749560 8.998816 7.715510 32 H 1.094338 2.812370 2.633430 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762770 1.089947 2.829964 4.230685 3.124626 35 H 2.165285 4.185056 3.537843 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869204 2.130365 3.645986 4.943625 40 H 5.145076 5.084906 3.426300 5.607259 6.464684 41 H 5.629095 5.707679 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919300 6.387184 5.615922 43 H 4.944806 5.449400 7.188718 5.797078 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979239 45 H 6.356976 6.821664 8.581999 6.943424 4.859582 46 H 4.565266 5.319981 6.249242 4.562474 3.713310 47 H 8.300213 8.702467 10.410429 8.674018 6.872180 48 H 7.043975 7.603691 8.609327 6.935422 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286211 6.826614 4.501884 4.967778 22 C 6.654425 7.289130 1.372956 8.007532 8.555846 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917262 7.797272 1.469653 9.267144 9.165168 25 C 4.877491 4.314636 7.252752 5.542822 5.040400 26 C 9.117262 9.143805 2.509709 10.483639 10.510452 27 C 8.134082 7.595443 2.481104 9.431177 8.962650 28 C 10.316565 10.141577 3.778455 11.674562 11.520310 29 C 9.455139 8.764254 3.760558 10.735264 10.121045 30 C 10.473502 9.976810 4.270777 11.794323 11.348974 31 C 11.820113 11.195757 5.699069 13.126230 12.557844 32 H 2.736684 3.856288 4.305575 3.967599 4.823023 33 H 4.135622 4.487362 3.629023 5.466149 5.742805 34 H 2.891523 4.123742 4.787557 4.167547 5.117434 35 H 4.547950 3.839387 4.089612 5.566167 4.988423 36 H 3.346857 3.002575 5.342230 4.128428 3.842500 37 H 4.527257 4.630624 4.294412 5.488907 5.574105 38 H 4.015300 2.893613 4.928909 5.068977 4.213255 39 H 3.351925 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676851 4.781624 7.099888 4.361796 5.342936 43 H 7.572992 8.328508 2.219779 8.915405 9.581951 44 H 5.763341 4.862445 7.957143 6.323675 5.493017 45 H 9.229146 9.525476 2.744169 10.600326 10.868292 46 H 7.384952 6.650395 2.668780 8.634366 8.002567 47 H 11.240526 11.164836 4.653911 12.608441 12.543364 48 H 9.804651 8.857524 4.628133 11.028458 10.178972 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039597 8.845012 0.000000 24 C 7.829668 2.537068 9.800788 0.000000 25 C 2.089270 7.654268 5.589882 7.957359 0.000000 26 C 8.832659 3.023195 11.093400 1.402932 9.030864 27 C 8.048032 3.775624 9.772363 1.402361 7.829820 28 C 9.883720 4.406604 12.200199 2.424394 9.869752 29 C 9.186495 4.956929 11.007042 2.425275 8.779005 30 C 10.048966 5.215253 12.166258 2.801318 9.759013 31 C 11.281089 6.619915 13.437599 4.229629 10.842856 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814151 6.125387 4.663117 3.870510 34 H 2.644232 4.596516 5.107453 6.057419 4.134354 35 H 6.395109 4.866672 5.723216 4.890110 6.515689 36 H 6.130182 5.780593 4.312057 6.390238 6.560777 37 H 6.992296 4.638652 5.929242 5.349199 7.579695 38 H 3.676264 5.656377 5.115773 5.627232 3.138912 39 H 4.673742 7.271875 3.372220 7.420032 4.258731 40 H 5.013411 8.508994 2.162167 9.982612 6.291860 41 H 5.752749 9.428334 2.144646 9.837153 5.505421 42 H 1.081205 6.933271 5.137664 8.217599 3.149054 43 H 7.602551 1.080620 9.816409 2.947109 8.460652 44 H 3.135041 8.473514 6.176476 8.521539 1.081467 45 H 8.943836 2.725095 11.329520 2.165031 9.367166 46 H 7.484526 4.041591 8.876839 2.146438 7.167224 47 H 10.711795 5.065638 13.185140 3.407463 10.755969 48 H 9.547056 5.899341 11.167887 3.408633 8.921662 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074143 7.515974 8.388973 33 H 5.702512 5.026086 6.817222 6.260428 7.062960 34 H 7.053628 6.556070 8.283126 7.862560 8.645930 35 H 6.244965 4.653498 7.180728 5.842685 7.012840 36 H 7.699548 6.337420 8.754578 7.578575 8.706206 37 H 6.537534 5.502325 7.626161 6.755772 7.725548 38 H 6.922910 5.327673 7.787137 6.403603 7.564816 39 H 8.795926 7.039969 9.685874 8.116410 9.387830 40 H 11.140769 10.254037 12.380403 11.585569 12.589363 41 H 11.208727 9.502869 12.145382 10.583474 11.865332 42 H 9.153948 8.592640 10.284733 9.786837 10.578103 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592701 8.247145 10.320205 9.076945 10.086941 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383310 3.255798 0.000000 34 H 10.010179 2.600611 1.779354 0.000000 35 H 8.253066 3.058782 4.262412 4.742006 0.000000 36 H 9.983783 2.497201 4.715113 4.522251 1.776199 37 H 9.031784 2.474098 4.856211 4.871228 1.774236 38 H 8.735685 4.031688 2.595635 3.460936 3.485601 39 H 10.538137 4.316436 4.524814 4.583167 3.536987 40 H 13.947936 4.492468 6.144169 4.647934 6.436403 41 H 13.011160 5.802994 6.595907 6.117645 5.550404 42 H 11.856078 4.892684 3.584184 2.543371 6.828180 43 H 6.630469 5.142545 4.653826 5.377280 5.923117 44 H 11.075010 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856259 7.034235 6.728352 46 H 4.595253 5.568598 4.593330 6.087360 3.763425 47 H 2.674679 8.952490 7.678735 9.101117 8.210805 48 H 2.674657 8.044197 6.785337 8.413054 6.041907 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703822 2.407403 0.000000 40 H 4.931195 6.133242 6.047598 4.950175 0.000000 41 H 4.514496 6.282102 4.762327 2.498997 4.299214 42 H 6.394143 7.165918 4.506786 5.344408 4.653162 43 H 6.815878 5.598965 6.650965 8.332524 9.348862 44 H 7.244245 8.325868 3.662454 4.640431 7.107590 45 H 8.027128 6.782347 7.417411 9.289688 11.168842 46 H 5.484279 4.850984 4.469624 6.040035 9.508690 47 H 9.750157 8.557821 8.798251 10.735746 13.276484 48 H 7.809705 7.143673 6.524938 8.104739 11.935996 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473568 7.597252 0.000000 44 H 5.767287 4.166342 9.282195 0.000000 45 H 11.639312 9.143341 2.246275 10.010394 0.000000 46 H 8.494872 8.088787 4.796008 7.561348 4.296996 47 H 13.190800 11.066184 4.697556 11.211906 2.451821 48 H 10.536369 10.233436 6.345079 9.105762 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864032230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3135 590. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000481 -0.000002897 -0.000001927 2 9 0.000000306 -0.000002225 -0.000000705 3 9 -0.000000121 0.000001166 -0.000000196 4 8 -0.000000229 0.000001380 0.000000580 5 7 0.000000001 -0.000000962 0.000002654 6 7 0.000000123 -0.000000116 -0.000001269 7 7 -0.000000324 0.000000302 0.000003504 8 7 -0.000000132 -0.000001098 0.000004834 9 7 -0.000000283 0.000002478 -0.000000015 10 6 0.000000013 0.000000029 0.000000004 11 6 0.000000131 -0.000000355 -0.000001578 12 6 0.000000067 -0.000001303 0.000001243 13 6 0.000000009 0.000000314 0.000000091 14 6 0.000000031 0.000001012 -0.000002614 15 6 0.000000175 -0.000001018 -0.000001526 16 6 0.000000129 -0.000000802 -0.000000384 17 6 -0.000000248 0.000001764 0.000000280 18 6 0.000000254 -0.000001071 -0.000001316 19 6 0.000000063 -0.000000557 -0.000000493 20 6 -0.000000265 0.000002068 0.000000251 21 6 -0.000000010 -0.000001857 0.000003585 22 6 0.000000370 -0.000002555 -0.000001734 23 6 -0.000000096 0.000000890 -0.000000105 24 6 0.000000077 -0.000000327 -0.000001085 25 6 -0.000000230 0.000000130 0.000004684 26 6 0.000000211 -0.000001136 -0.000001175 27 6 -0.000000110 0.000001225 -0.000000640 28 6 0.000000109 -0.000000415 -0.000000940 29 6 -0.000000182 0.000001974 -0.000000437 30 6 -0.000000122 0.000001125 -0.000000495 31 6 -0.000000210 0.000001862 -0.000000275 32 1 0.000000248 -0.000001287 -0.000001971 33 1 0.000000102 -0.000001404 0.000001331 34 1 0.000000227 -0.000002385 0.000000826 35 1 -0.000000095 0.000001926 -0.000002258 36 1 -0.000000023 0.000001426 -0.000002697 37 1 0.000000149 0.000000669 -0.000003799 38 1 -0.000000264 0.000001357 0.000001683 39 1 -0.000000347 0.000002669 0.000000592 40 1 0.000000226 -0.000001472 -0.000000755 41 1 -0.000000394 0.000003197 0.000000512 42 1 0.000000163 -0.000002916 0.000003170 43 1 0.000000504 -0.000003456 -0.000001859 44 1 -0.000000457 0.000001024 0.000005631 45 1 0.000000351 -0.000002344 -0.000001470 46 1 -0.000000196 0.000001872 -0.000000628 47 1 0.000000183 -0.000001068 -0.000000988 48 1 -0.000000366 0.000003167 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 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 74 145 DE= -1.05D-10 DEPred=-1.13D-11 R= 9.29D+00 Trust test= 9.29D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00053 0.00219 0.00296 0.00355 0.00464 Eigenvalues --- 0.00580 0.00994 0.01239 0.01482 0.01541 Eigenvalues --- 0.01649 0.01796 0.01917 0.01965 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02935 0.03250 0.03831 0.04822 Eigenvalues --- 0.04934 0.05008 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05923 0.06487 0.06755 0.07278 Eigenvalues --- 0.07449 0.08199 0.09217 0.09293 0.12308 Eigenvalues --- 0.12861 0.14606 0.15081 0.15878 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16079 0.16217 0.16271 0.16845 0.17073 Eigenvalues --- 0.17890 0.18421 0.20656 0.21514 0.22018 Eigenvalues --- 0.22494 0.22811 0.23336 0.23908 0.24092 Eigenvalues --- 0.24244 0.24549 0.24720 0.25001 0.25010 Eigenvalues --- 0.25086 0.25942 0.26595 0.26804 0.27265 Eigenvalues --- 0.28334 0.29205 0.29487 0.31116 0.31553 Eigenvalues --- 0.32517 0.33395 0.33910 0.34409 0.34508 Eigenvalues --- 0.34535 0.34585 0.34826 0.35377 0.35412 Eigenvalues --- 0.35417 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35703 0.35961 0.35996 0.36193 0.36592 Eigenvalues --- 0.37323 0.41281 0.42295 0.42634 0.42829 Eigenvalues --- 0.43148 0.44455 0.45260 0.45802 0.46389 Eigenvalues --- 0.46818 0.47209 0.47667 0.47706 0.48031 Eigenvalues --- 0.48718 0.49254 0.50695 0.51441 0.52815 Eigenvalues --- 0.53379 0.55410 0.56384 0.57755 0.61733 Eigenvalues --- 0.63894 0.66623 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.00976316D-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: 0.78798 0.21202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 -0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 -0.00000 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1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07752 0.00000 -0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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2.11039 A73 2.07367 0.00000 -0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 -0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 0.00000 0.00000 0.00000 2.09332 A78 2.09017 -0.00000 -0.00000 0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A80 2.09300 -0.00000 -0.00000 0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09586 -0.00000 -0.00000 0.00000 0.00000 2.09586 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D5 -2.81059 -0.00000 -0.00000 -0.00000 -0.00000 -2.81059 D6 -0.73055 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0.00000 0.00000 0.00515 D25 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00780 0.00000 -0.00000 0.00000 0.00000 0.00780 D27 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92405 D31 1.24446 0.00000 0.00000 0.00000 0.00000 1.24446 D32 -2.99049 0.00000 0.00000 0.00000 0.00000 -2.99049 D33 -2.99458 0.00000 0.00000 0.00000 0.00000 -2.99458 D34 -0.82607 0.00000 0.00000 0.00000 0.00000 -0.82606 D35 1.22217 0.00000 0.00000 0.00000 0.00000 1.22217 D36 1.17255 0.00000 0.00000 0.00000 0.00000 1.17256 D37 -2.94211 0.00000 0.00000 0.00000 0.00000 -2.94211 D38 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D39 1.16667 -0.00000 0.00000 0.00000 0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 0.00000 0.00000 -3.06530 D43 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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 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D87 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D88 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11936 0.00000 0.00000 -0.00000 -0.00000 -3.11936 D90 0.02248 0.00000 0.00000 -0.00000 0.00000 0.02248 D91 0.02105 0.00000 0.00000 -0.00000 0.00000 0.02105 D92 -3.12031 0.00000 0.00000 -0.00000 0.00000 -3.12031 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D102 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D103 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.969820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701234 2.561141 2 9 0 -3.564275 -1.136560 1.728029 3 9 0 -6.998697 -1.092970 -1.444084 4 8 0 -0.864835 0.296943 -1.249645 5 7 0 -2.136036 2.031915 0.742853 6 7 0 1.551060 -1.019857 0.226881 7 7 0 -1.834015 2.740204 -0.365486 8 7 0 -3.515852 3.729761 0.760032 9 7 0 8.659860 0.910533 -1.678157 10 6 0 -1.554994 -0.206810 -0.135052 11 6 0 -0.884040 -1.559999 0.254999 12 6 0 -1.434370 0.798747 1.032768 13 6 0 -3.029968 -0.450541 -0.476199 14 6 0 -0.801517 -2.504265 -0.945464 15 6 0 0.479773 -1.381615 0.865118 16 6 0 -3.962329 -0.899199 0.459712 17 6 0 -3.507838 -0.231889 -1.769788 18 6 0 2.651015 -0.965472 1.052713 19 6 0 -5.296968 -1.122629 0.166482 20 6 0 -4.838915 -0.442213 -2.115265 21 6 0 -3.140286 2.632360 1.397646 22 6 0 2.402193 -1.304153 2.359767 23 6 0 -5.712394 -0.884574 -1.134749 24 6 0 3.947893 -0.566656 0.487970 25 6 0 -2.691346 3.746107 -0.312053 26 6 0 5.110702 -0.517383 1.271338 27 6 0 4.034027 -0.224378 -0.869248 28 6 0 6.322851 -0.138528 0.720280 29 6 0 5.241316 0.155992 -1.432133 30 6 0 6.395157 0.201112 -0.638446 31 6 0 7.643587 0.592211 -1.211627 32 1 0 -1.525264 -2.012116 1.017886 33 1 0 -0.377240 1.029858 1.187200 34 1 0 -1.850605 0.392110 1.954385 35 1 0 -0.146629 -2.086556 -1.711578 36 1 0 -1.792513 -2.664856 -1.377635 37 1 0 -0.401232 -3.472209 -0.633127 38 1 0 -1.066727 1.250786 -1.305414 39 1 0 -2.801722 0.106026 -2.519871 40 1 0 -5.983993 -1.469825 0.928909 41 1 0 -5.197446 -0.269354 -3.123677 42 1 0 -3.552951 2.246171 2.319367 43 1 0 3.084807 -1.343939 3.196543 44 1 0 -2.712761 4.514242 -1.073027 45 1 0 5.075770 -0.777999 2.323886 46 1 0 3.135972 -0.261134 -1.475352 47 1 0 7.215827 -0.104288 1.335099 48 1 0 5.296891 0.418939 -2.483155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596152 4.267136 6.292371 0.000000 5 N 5.057229 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332327 8.711821 3.122602 4.813961 7 N 5.913716 4.733487 6.521545 2.773188 1.349557 8 N 7.137422 4.961899 6.344058 4.780265 2.187891 9 N 9.346041 12.853877 15.787946 9.554053 11.120708 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655156 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917956 4.080566 6.375376 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249055 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388137 5.656519 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133879 4.647118 21 C 5.939124 3.807056 6.069667 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124924 5.859973 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635130 11.128238 5.189168 6.620554 25 C 7.055221 5.363243 6.576583 4.013969 2.087977 26 C 4.698414 8.709028 12.423461 6.536477 7.700223 27 C 4.972846 8.081592 11.081782 4.941187 6.764570 28 C 6.072905 9.988337 13.529933 7.465459 8.732932 29 C 6.289797 9.444350 12.303575 6.110503 7.916752 30 C 6.761410 10.323752 13.480321 7.286305 8.834086 31 C 8.185730 11.715221 14.740773 8.513629 10.076397 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258639 3.891408 7.434632 2.590971 2.072421 34 H 3.393641 2.307538 6.344913 3.353597 2.058699 35 H 4.382889 4.941022 6.928897 2.531851 5.190740 36 H 4.786463 3.888441 5.438713 3.106319 5.164701 37 H 3.829692 4.586410 7.060098 3.847276 5.932811 38 H 5.193029 4.597711 6.379709 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846759 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442254 42 H 5.844783 3.434046 6.098081 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169340 6.683875 44 H 7.989654 6.364161 7.067373 4.607780 3.129213 45 H 4.428912 8.667986 12.652651 7.015441 7.899711 46 H 4.904783 7.478056 10.168798 4.045843 6.162189 47 H 6.771399 10.836539 14.517370 8.493467 9.611007 48 H 7.113952 9.933475 12.431695 6.285165 8.261793 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965394 2.252685 0.000000 9 N 7.608588 10.732763 12.733451 0.000000 10 C 3.231039 2.969148 4.488065 10.390999 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587418 2.425713 3.605245 10.452516 1.545800 13 C 4.669503 3.409313 4.386260 11.830017 1.533406 14 C 3.018688 5.376512 7.009951 10.085402 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296036 4.660129 12.929241 2.574570 17 C 5.495455 3.688778 4.700503 12.221554 2.546878 18 C 1.376538 5.988224 7.756361 6.861724 4.435862 19 C 6.849065 5.215027 5.202918 14.224257 3.864196 20 C 6.830161 4.713696 5.236716 13.573426 3.841978 21 C 6.059547 2.196954 1.323589 12.315385 3.594885 22 C 2.313969 6.459821 7.932383 7.769689 4.804958 23 C 7.391218 5.364011 5.450420 14.494116 4.329288 24 C 2.453236 6.715219 8.616305 5.392293 5.549722 25 C 6.403348 1.322766 1.352570 11.779498 4.116816 26 C 3.743584 7.843479 9.628972 4.830630 6.819523 27 C 2.828324 6.593667 8.677007 4.831220 5.637066 28 C 4.877517 8.717824 10.571912 3.509222 7.924437 29 C 4.213424 7.607640 9.709037 3.509459 6.928483 30 C 5.069994 8.616308 10.612973 2.590976 7.976510 31 C 6.464284 9.754731 11.758603 1.162664 9.295771 32 H 3.327767 4.959193 6.082605 10.933767 2.142261 33 H 2.973530 2.730991 4.162071 9.481228 2.159816 34 H 4.068076 3.300852 3.916560 11.132565 2.193591 35 H 2.788838 5.287424 7.161708 9.302575 2.828847 36 H 4.057089 5.499167 6.959212 11.051055 2.764492 37 H 3.250398 6.381111 7.969323 10.119481 3.498868 38 H 3.789005 1.921084 4.050876 9.739672 1.932029 39 H 5.268678 3.537898 4.939554 11.520571 2.709161 40 H 7.581051 6.051621 5.758118 15.063376 4.726864 41 H 7.571778 5.289397 5.822703 13.982367 4.712032 42 H 6.410644 3.226026 2.152659 12.919631 4.004138 43 H 3.358020 7.318680 8.674544 7.741224 5.824118 44 H 7.106066 2.102384 2.149528 11.945267 4.950611 45 H 4.108468 8.207046 9.827589 5.631446 7.095045 46 H 2.446468 5.911057 8.072852 5.650422 4.878987 47 H 5.844313 9.637570 11.410502 3.492106 8.893771 48 H 4.842074 7.792472 9.957121 3.492742 7.270040 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609397 6.111049 5.431429 22 C 3.910861 4.571907 6.187061 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174548 6.526060 24 C 4.938479 5.579416 7.045115 5.325970 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680350 8.326395 6.619384 4.728362 27 C 5.218735 5.879440 7.078535 5.346604 4.120673 28 C 7.360457 7.819885 9.434200 7.689475 5.975600 29 C 6.581110 7.145184 8.348402 6.620395 5.505804 30 C 7.542311 8.028176 9.449019 7.694507 6.305354 31 C 8.916469 9.353570 10.749557 8.998822 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124623 35 H 2.165285 4.185055 3.537846 1.091004 2.743845 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745986 39 H 3.762053 3.869206 2.130366 3.645983 4.943626 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615918 43 H 4.944806 5.449402 7.188718 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356976 6.821659 8.581998 6.943424 4.859582 46 H 4.565266 5.319966 6.249239 4.562481 3.713310 47 H 8.300213 8.702458 10.410427 8.674022 6.872180 48 H 7.043975 7.603673 8.609323 6.935430 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286217 6.826606 4.501886 4.967784 22 C 6.654423 7.289131 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797272 1.469653 9.267142 9.165168 25 C 4.877488 4.314638 7.252750 5.542819 5.040402 26 C 9.117259 9.143806 2.509709 10.483636 10.510453 27 C 8.134078 7.595443 2.481104 9.431175 8.962651 28 C 10.316562 10.141577 3.778455 11.674559 11.520311 29 C 9.455135 8.764254 3.760558 10.735262 10.121046 30 C 10.473498 9.976810 4.270777 11.794320 11.348975 31 C 11.820109 11.195756 5.699069 13.126227 12.557845 32 H 2.736682 3.856285 4.305575 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466149 5.742805 34 H 2.891524 4.123743 4.787549 4.167547 5.117435 35 H 4.547954 3.839388 4.089614 5.566171 4.988425 36 H 3.346862 3.002573 5.342231 4.128434 3.842500 37 H 4.527260 4.630623 4.294414 5.488910 5.574104 38 H 4.015298 2.893612 4.928912 5.068975 4.213253 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676855 4.781632 7.099878 4.361802 5.342946 43 H 7.572989 8.328509 2.219779 8.915403 9.581951 44 H 5.763337 4.862446 7.957143 6.323671 5.493017 45 H 9.229143 9.525477 2.744169 10.600323 10.868293 46 H 7.384949 6.650395 2.668780 8.634365 8.002568 47 H 11.240523 11.164837 4.653910 12.608438 12.543365 48 H 9.804648 8.857523 4.628133 11.028457 10.178973 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039602 8.845011 0.000000 24 C 7.829655 2.537068 9.800788 0.000000 25 C 2.089270 7.654272 5.589881 7.957352 0.000000 26 C 8.832647 3.023195 11.093399 1.402932 9.030859 27 C 8.048014 3.775624 9.772363 1.402361 7.829805 28 C 9.883705 4.406604 12.200199 2.424394 9.869744 29 C 9.186474 4.956929 11.007042 2.425275 8.778987 30 C 10.048946 5.215253 12.166258 2.801318 9.758998 31 C 11.281066 6.619915 13.437599 4.229629 10.842838 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814154 6.125388 4.663105 3.870511 34 H 2.644231 4.596513 5.107454 6.057407 4.134354 35 H 6.395110 4.866672 5.723219 4.890114 6.515689 36 H 6.130185 5.780592 4.312060 6.390241 6.560777 37 H 6.992297 4.638650 5.929243 5.349204 7.579696 38 H 3.676266 5.656384 5.115771 5.627232 3.138913 39 H 4.673749 7.271877 3.372220 7.420034 4.258735 40 H 5.013412 8.508990 2.162167 9.982609 6.291856 41 H 5.752757 9.428334 2.144646 9.837154 5.505424 42 H 1.081205 6.933266 5.137672 8.217583 3.149054 43 H 7.602551 1.080620 9.816408 2.947109 8.460659 44 H 3.135041 8.473520 6.176473 8.521534 1.081467 45 H 8.943828 2.725095 11.329519 2.165031 9.367166 46 H 7.484507 4.041591 8.876839 2.146438 7.167208 47 H 10.711780 5.065638 13.185139 3.407463 10.755962 48 H 9.547032 5.899341 11.167888 3.408633 8.921640 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702503 5.026068 6.817210 6.260408 7.062943 34 H 7.053618 6.556055 8.283114 7.862544 8.645915 35 H 6.244968 4.653505 7.180732 5.842693 7.012846 36 H 7.699550 6.337425 8.754582 7.578581 8.706211 37 H 6.537538 5.502334 7.626167 6.755782 7.725556 38 H 6.922912 5.327668 7.787137 6.403596 7.564812 39 H 8.795928 7.039970 9.685877 8.116410 9.387832 40 H 11.140765 10.254035 12.380399 11.585566 12.589360 41 H 11.208729 9.502871 12.145384 10.583477 11.865334 42 H 9.153932 8.592620 10.284713 9.786814 10.578080 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592699 8.247132 10.320199 9.076929 10.086928 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383291 3.255800 0.000000 34 H 10.010163 2.600612 1.779354 0.000000 35 H 8.253073 3.058782 4.262409 4.742005 0.000000 36 H 9.983789 2.497201 4.715112 4.522253 1.776199 37 H 9.031793 2.474098 4.856209 4.871228 1.774236 38 H 8.735680 4.031688 2.595636 3.460936 3.485600 39 H 10.538138 4.316433 4.524815 4.583169 3.536987 40 H 13.947933 4.492467 6.144168 4.647935 6.436408 41 H 13.011163 5.802990 6.595908 6.117647 5.550406 42 H 11.856052 4.892686 3.584182 2.543371 6.828182 43 H 6.630469 5.142544 4.653831 5.377278 5.923116 44 H 11.074994 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841222 5.856255 7.034228 6.728353 46 H 4.595253 5.568599 4.593310 6.087345 3.763434 47 H 2.674679 8.952491 7.678725 9.101105 8.210808 48 H 2.674657 8.044197 6.785314 8.413037 6.041916 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703820 2.407402 0.000000 40 H 4.931201 6.133247 6.047596 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394149 7.165920 4.506788 5.344416 4.653166 43 H 6.815877 5.598962 6.650974 8.332527 9.348858 44 H 7.244245 8.325868 3.662455 4.640435 7.107584 45 H 8.027129 6.782348 7.417416 9.289691 11.168838 46 H 5.484286 4.850996 4.469615 6.040035 9.508688 47 H 9.750160 8.557826 8.798252 10.735748 13.276479 48 H 7.809713 7.143685 6.524928 8.104739 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473568 7.597247 0.000000 44 H 5.767288 4.166342 9.282203 0.000000 45 H 11.639314 9.143328 2.246275 10.010397 0.000000 46 H 8.494874 8.088767 4.796008 7.561332 4.296996 47 H 13.190802 11.066165 4.697556 11.211902 2.451821 48 H 10.536371 10.233411 6.345079 9.105740 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865772522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2619 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2394 718. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000002863 -0.000001939 2 9 0.000000321 -0.000002236 -0.000000686 3 9 -0.000000028 0.000001174 -0.000000166 4 8 -0.000000188 0.000001331 0.000000558 5 7 0.000000038 -0.000001007 0.000002600 6 7 0.000000212 -0.000000165 -0.000001364 7 7 -0.000000258 0.000000357 0.000003489 8 7 -0.000000177 -0.000001088 0.000004793 9 7 -0.000000263 0.000002468 -0.000000044 10 6 0.000000107 0.000000089 0.000000008 11 6 0.000000142 -0.000000403 -0.000001587 12 6 0.000000053 -0.000001255 0.000001221 13 6 0.000000080 0.000000338 0.000000057 14 6 0.000000040 0.000000981 -0.000002654 15 6 0.000000117 -0.000001002 -0.000001420 16 6 -0.000000050 -0.000000887 -0.000000231 17 6 -0.000000381 0.000001792 0.000000105 18 6 0.000000211 -0.000001056 -0.000001218 19 6 0.000000066 -0.000000548 -0.000000554 20 6 -0.000000349 0.000002034 0.000000351 21 6 -0.000000068 -0.000001822 0.000003604 22 6 0.000000377 -0.000002545 -0.000001763 23 6 -0.000000060 0.000000914 -0.000000182 24 6 0.000000091 -0.000000322 -0.000001031 25 6 -0.000000215 0.000000052 0.000004764 26 6 0.000000209 -0.000001122 -0.000001182 27 6 -0.000000103 0.000001243 -0.000000721 28 6 0.000000083 -0.000000425 -0.000000909 29 6 -0.000000169 0.000001960 -0.000000424 30 6 -0.000000070 0.000001134 -0.000000540 31 6 -0.000000278 0.000001851 -0.000000210 32 1 0.000000242 -0.000001286 -0.000001960 33 1 0.000000112 -0.000001411 0.000001332 34 1 0.000000212 -0.000002410 0.000000845 35 1 -0.000000087 0.000001940 -0.000002260 36 1 -0.000000034 0.000001438 -0.000002691 37 1 0.000000137 0.000000683 -0.000003790 38 1 -0.000000272 0.000001399 0.000001697 39 1 -0.000000309 0.000002684 0.000000619 40 1 0.000000239 -0.000001480 -0.000000761 41 1 -0.000000381 0.000003202 0.000000530 42 1 0.000000140 -0.000002919 0.000003176 43 1 0.000000485 -0.000003459 -0.000001880 44 1 -0.000000450 0.000001021 0.000005639 45 1 0.000000369 -0.000002327 -0.000001477 46 1 -0.000000196 0.000001866 -0.000000622 47 1 0.000000178 -0.000001066 -0.000000987 48 1 -0.000000375 0.000003154 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 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 0.000000184 RMS 0.000000034 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 74 146 DE= 4.37D-11 DEPred=-1.97D-12 R=-2.22D+01 Trust test=-2.22D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00053 0.00225 0.00316 0.00356 0.00467 Eigenvalues --- 0.00582 0.00994 0.01239 0.01482 0.01541 Eigenvalues --- 0.01648 0.01798 0.01919 0.01968 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02936 0.03249 0.03831 0.04820 Eigenvalues --- 0.04936 0.05008 0.05458 0.05590 0.05640 Eigenvalues --- 0.05735 0.05923 0.06497 0.06755 0.07278 Eigenvalues --- 0.07451 0.08198 0.09213 0.09293 0.12310 Eigenvalues --- 0.12850 0.14606 0.15075 0.15858 0.15991 Eigenvalues --- 0.15995 0.16003 0.16008 0.16015 0.16039 Eigenvalues --- 0.16078 0.16208 0.16272 0.16835 0.17069 Eigenvalues --- 0.17888 0.18420 0.20648 0.21514 0.22021 Eigenvalues --- 0.22495 0.22811 0.23336 0.23906 0.24093 Eigenvalues --- 0.24245 0.24543 0.24713 0.24999 0.25009 Eigenvalues --- 0.25086 0.25943 0.26594 0.26803 0.27265 Eigenvalues --- 0.28327 0.29193 0.29485 0.31102 0.31549 Eigenvalues --- 0.32517 0.33383 0.33913 0.34407 0.34507 Eigenvalues --- 0.34536 0.34582 0.34827 0.35377 0.35410 Eigenvalues --- 0.35416 0.35479 0.35495 0.35556 0.35586 Eigenvalues --- 0.35700 0.35961 0.35997 0.36189 0.36592 Eigenvalues --- 0.37263 0.41281 0.42295 0.42625 0.42811 Eigenvalues --- 0.43147 0.44399 0.45267 0.45805 0.46375 Eigenvalues --- 0.46818 0.47218 0.47668 0.47702 0.48031 Eigenvalues --- 0.48691 0.49224 0.50684 0.51335 0.52820 Eigenvalues --- 0.53380 0.55362 0.56387 0.57751 0.61705 Eigenvalues --- 0.63866 0.66546 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.54922426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.29587593D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 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2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 -0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 -0.00000 0.00000 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D102 0.00193 -0.00000 0.00000 -0.00001 -0.00001 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 -0.00001 -0.00001 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.356920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701206 2.561141 2 9 0 -3.564277 -1.136587 1.728018 3 9 0 -6.998692 -1.092976 -1.444103 4 8 0 -0.864836 0.296964 -1.249633 5 7 0 -2.136054 2.031913 0.742875 6 7 0 1.551065 -1.019853 0.226876 7 7 0 -1.834027 2.740215 -0.365454 8 7 0 -3.515880 3.729750 0.760059 9 7 0 8.659878 0.910478 -1.678173 10 6 0 -1.554997 -0.206802 -0.135047 11 6 0 -0.884036 -1.559991 0.254994 12 6 0 -1.434383 0.798745 1.032783 13 6 0 -3.029968 -0.450538 -0.476200 14 6 0 -0.801508 -2.504247 -0.945476 15 6 0 0.479777 -1.381604 0.865114 16 6 0 -3.962329 -0.899213 0.459703 17 6 0 -3.507837 -0.231872 -1.769787 18 6 0 2.651018 -0.965460 1.052709 19 6 0 -5.296966 -1.122646 0.166467 20 6 0 -4.838912 -0.442198 -2.115270 21 6 0 -3.140313 2.632346 1.397665 22 6 0 2.402193 -1.304128 2.359766 23 6 0 -5.712391 -0.884577 -1.134762 24 6 0 3.947898 -0.566654 0.487965 25 6 0 -2.691363 3.746112 -0.312019 26 6 0 5.110696 -0.517328 1.271347 27 6 0 4.034047 -0.224440 -0.869269 28 6 0 6.322848 -0.138488 0.720286 29 6 0 5.241339 0.155915 -1.432156 30 6 0 6.395170 0.201086 -0.638456 31 6 0 7.643603 0.592169 -1.211640 32 1 0 -1.525257 -2.012117 1.017878 33 1 0 -0.377255 1.029861 1.187222 34 1 0 -1.850621 0.392098 1.954394 35 1 0 -0.146621 -2.086530 -1.711586 36 1 0 -1.792504 -2.664838 -1.377648 37 1 0 -0.401221 -3.472192 -0.633146 38 1 0 -1.066730 1.250808 -1.305392 39 1 0 -2.801720 0.106057 -2.519864 40 1 0 -5.983991 -1.469856 0.928888 41 1 0 -5.197442 -0.269328 -3.123681 42 1 0 -3.552984 2.246144 2.319378 43 1 0 3.084806 -1.343910 3.196543 44 1 0 -2.712776 4.514254 -1.072985 45 1 0 5.075753 -0.777889 2.323907 46 1 0 3.136000 -0.261235 -1.475383 47 1 0 7.215815 -0.104207 1.335116 48 1 0 5.296925 0.418810 -2.483191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430748 0.000000 3 F 8.744387 4.675410 0.000000 4 O 4.596140 4.267137 6.292371 0.000000 5 N 5.057209 3.612440 6.180053 2.931916 0.000000 6 N 2.560017 5.332333 8.711823 3.122605 4.813977 7 N 5.913693 4.733496 6.521549 2.773189 1.349557 8 N 7.137402 4.961908 6.344053 4.780263 2.187891 9 N 9.346041 12.853894 15.787952 9.554069 11.120757 10 C 3.849508 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087517 6.363494 2.390095 3.835016 12 C 3.655138 2.960627 6.377704 2.405325 1.448133 13 C 5.008266 2.369542 4.135255 2.417593 2.906508 14 C 3.917965 4.080558 6.375374 2.818387 5.020785 15 C 1.747005 4.142343 7.832195 3.016245 4.302279 16 C 5.222209 1.350340 3.589083 3.734586 3.465107 17 C 6.249051 3.613356 3.610214 2.745119 3.649655 18 C 2.535363 6.254216 9.968312 4.388135 5.656527 19 C 6.530155 2.332563 2.343221 4.864608 4.502761 20 C 7.395755 4.108252 2.353429 4.133880 4.647114 21 C 5.939107 3.807064 6.069658 4.199999 1.340823 22 C 1.710497 6.002161 10.143503 5.124914 5.859965 23 C 7.489830 3.587954 1.339288 4.990794 4.982130 24 C 3.975881 7.635138 11.128241 5.189171 6.620574 25 C 7.055198 5.363253 6.576585 4.013968 2.087977 26 C 4.698414 8.709029 12.423458 6.536467 7.700214 27 C 4.972847 8.081611 11.081792 4.941214 6.764635 28 C 6.072904 9.988342 13.529932 7.465454 8.732936 29 C 6.289798 9.444370 12.303586 6.110531 7.916821 30 C 6.761410 10.323766 13.480326 7.286317 8.834125 31 C 8.185730 11.715236 14.740779 8.513644 10.076442 32 H 2.767328 2.329904 6.071627 3.302971 4.099131 33 H 3.258614 3.891409 7.434631 2.590972 2.072420 34 H 3.393627 2.307540 6.344908 3.353597 2.058699 35 H 4.382896 4.941016 6.928894 2.531853 5.190741 36 H 4.786471 3.888431 5.438709 3.106320 5.164699 37 H 3.829710 4.586400 7.060095 3.847276 5.932811 38 H 5.193011 4.597714 6.379713 0.976569 2.439053 39 H 6.457723 4.491121 4.495499 2.324102 3.846752 40 H 6.933487 2.569960 2.608206 5.837238 5.206112 41 H 8.351487 5.192144 2.596899 4.754389 5.442248 42 H 5.844771 3.434051 6.098067 4.874760 2.130481 43 H 2.445334 6.812478 11.102950 6.169330 6.683865 44 H 7.989630 6.364172 7.067378 4.607778 3.129213 45 H 4.428912 8.667979 12.652644 7.015419 7.899671 46 H 4.904784 7.478083 10.168813 4.045892 6.162284 47 H 6.771398 10.836538 14.517367 8.493456 9.610994 48 H 7.113953 9.933501 12.431710 6.285206 8.261887 6 7 8 9 10 6 N 0.000000 7 N 5.093899 0.000000 8 N 6.965410 2.252685 0.000000 9 N 7.608589 10.732810 12.733513 0.000000 10 C 3.231046 2.969150 4.488064 10.391017 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587434 2.425713 3.605245 10.452554 1.545800 13 C 4.669507 3.409317 4.386257 11.830030 1.533406 14 C 3.018681 5.376513 7.009949 10.085387 2.550058 15 C 1.298410 4.884401 6.488624 8.867695 2.553583 16 C 5.519626 4.296044 4.660132 12.929254 2.574570 17 C 5.495458 3.688779 4.700493 12.221565 2.546878 18 C 1.376538 5.988225 7.756370 6.861724 4.435864 19 C 6.849068 5.215034 5.202919 14.224268 3.864197 20 C 6.830164 4.713698 5.236706 13.573435 3.841978 21 C 6.059565 2.196955 1.323589 12.315443 3.594884 22 C 2.313969 6.459806 7.932375 7.769688 4.804953 23 C 7.391221 5.364015 5.450415 14.494124 4.329288 24 C 2.453237 6.715233 8.616328 5.392293 5.549729 25 C 6.403360 1.322766 1.352570 11.779554 4.116816 26 C 3.743585 7.843461 9.628962 4.830631 6.819519 27 C 2.828324 6.593732 8.677080 4.831219 5.637092 28 C 4.877518 8.717819 10.571916 3.509223 7.924437 29 C 4.213424 7.607711 9.709119 3.509459 6.928509 30 C 5.069995 8.616344 10.613021 2.590976 7.976524 31 C 6.464284 9.754773 11.758660 1.162664 9.295787 32 H 3.327766 4.959194 6.082605 10.933766 2.142261 33 H 2.973552 2.730988 4.162071 9.481272 2.159816 34 H 4.068094 3.300852 3.916560 11.132603 2.193591 35 H 2.788830 5.287426 7.161707 9.302559 2.828847 36 H 4.057083 5.499168 6.959208 11.051040 2.764491 37 H 3.250388 6.381112 7.969322 10.119456 3.498868 38 H 3.789010 1.921083 4.050874 9.739697 1.932029 39 H 5.268680 3.537895 4.939542 11.520581 2.709161 40 H 7.581054 6.051629 5.758123 15.063388 4.726865 41 H 7.571780 5.289397 5.822690 13.982373 4.712032 42 H 6.410665 3.226026 2.152659 12.919692 4.004136 43 H 3.358020 7.318662 8.674534 7.741224 5.824112 44 H 7.106077 2.102384 2.149528 11.945322 4.950611 45 H 4.108469 8.206995 9.827542 5.631446 7.095029 46 H 2.446468 5.911160 8.072959 5.650422 4.879028 47 H 5.844314 9.637547 11.410486 3.492107 8.893764 48 H 4.842075 7.792574 9.957235 3.492742 7.270076 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523997 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906208 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813325 4.486576 17 C 3.570430 3.635352 1.396259 3.628690 4.915857 18 C 3.672386 4.450092 5.905617 4.275576 2.218706 19 C 4.435433 4.400204 2.450312 4.832637 5.824597 20 C 4.744329 4.800104 2.441085 4.681996 6.168762 21 C 4.896138 2.530894 3.609393 6.111047 5.431432 22 C 3.910861 4.571901 6.187059 4.756955 2.436324 23 C 5.069578 5.082635 2.795977 5.174546 6.526062 24 C 4.938480 5.579435 7.045120 5.325963 3.582493 25 C 5.634063 3.474976 4.213487 6.560473 6.142901 26 C 6.169030 6.680346 8.326392 6.619389 4.728363 27 C 5.218735 5.879493 7.078555 5.346580 4.120674 28 C 7.360458 7.819891 9.434200 7.689476 5.975600 29 C 6.581111 7.145238 8.348423 6.620372 5.505805 30 C 7.542312 8.028208 9.449030 7.694495 6.305355 31 C 8.916470 9.353606 10.749569 8.998808 7.715510 32 H 1.094338 2.812370 2.633430 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149495 2.579422 34 H 2.762770 1.089947 2.829962 4.230686 3.124628 35 H 2.165285 4.185057 3.537844 1.091004 2.743844 36 H 2.170604 4.234954 2.692035 1.092993 3.440920 37 H 2.162965 4.699324 4.008159 1.093023 2.718731 38 H 3.220058 2.409687 2.726983 3.781576 3.745981 39 H 3.762057 3.869203 2.130365 3.645988 4.943626 40 H 5.145075 5.084907 3.426300 5.607257 6.464685 41 H 5.629097 5.707678 3.426358 5.391073 7.026981 42 H 5.086417 2.870324 3.919298 6.387183 5.615924 43 H 4.944806 5.449395 7.188715 5.797081 3.496164 44 H 6.481071 4.457976 5.010581 7.275202 6.979238 45 H 6.356978 6.821631 8.581986 6.943442 4.859583 46 H 4.565267 5.320043 6.249269 4.562442 3.713311 47 H 8.300214 8.702451 10.410422 8.674028 6.872180 48 H 7.043975 7.603745 8.609352 6.935396 6.136576 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640212 6.814406 0.000000 19 C 1.384617 2.782722 7.998787 0.000000 20 C 2.758214 1.391171 8.149169 2.424695 0.000000 21 C 3.745316 4.286207 6.826619 4.501884 4.967773 22 C 6.654423 7.289129 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645125 1.386525 1.385663 24 C 7.917266 7.797276 1.469653 9.267147 9.165171 25 C 4.877494 4.314634 7.252753 5.542825 5.040399 26 C 9.117258 9.143801 2.509709 10.483635 10.510448 27 C 8.134096 7.595459 2.481105 9.431189 8.962664 28 C 10.316564 10.141575 3.778455 11.674561 11.520309 29 C 9.455154 8.764271 3.760558 10.735278 10.121060 30 C 10.473509 9.976818 4.270777 11.794329 11.348982 31 C 11.820122 11.195766 5.699070 13.126237 12.557852 32 H 2.736683 3.856290 4.305575 3.967600 4.823025 33 H 4.135622 4.487362 3.629027 5.466149 5.742804 34 H 2.891522 4.123740 4.787563 4.167545 5.117431 35 H 4.547950 3.839390 4.089610 5.566166 4.988425 36 H 3.346854 3.002576 5.342229 4.128426 3.842501 37 H 4.527255 4.630625 4.294412 5.488904 5.574106 38 H 4.015301 2.893614 4.928909 5.068979 4.213256 39 H 3.351925 1.084164 6.606345 3.866825 2.148123 40 H 2.152413 3.866108 8.650614 1.083441 3.410892 41 H 3.842252 2.165455 8.917688 3.400460 1.084122 42 H 3.676851 4.781619 7.099894 4.361794 5.342930 43 H 7.572990 8.328506 2.219779 8.915404 9.581950 44 H 5.763345 4.862445 7.957144 6.323679 5.493017 45 H 9.229134 9.525465 2.744169 10.600316 10.868283 46 H 7.384975 6.650421 2.668781 8.634386 8.002589 47 H 11.240520 11.164830 4.653910 12.608436 12.543359 48 H 9.804673 8.857548 4.628134 11.028477 10.178993 21 22 23 24 25 21 C 0.000000 22 C 6.865919 0.000000 23 C 5.039594 8.845011 0.000000 24 C 7.829680 2.537068 9.800791 0.000000 25 C 2.089270 7.654259 5.589883 7.957369 0.000000 26 C 8.832642 3.023194 11.093396 1.402932 9.030842 27 C 8.048084 3.775625 9.772375 1.402361 7.829876 28 C 9.883713 4.406603 12.200198 2.424394 9.869741 29 C 9.186550 4.956930 11.007055 2.425275 8.779066 30 C 10.048992 5.215253 12.166265 2.801318 9.759039 31 C 11.281119 6.619914 13.437607 4.229629 10.842888 32 H 4.931904 4.210318 4.841208 5.685561 6.023755 33 H 3.201052 3.814144 6.125386 4.663129 3.870509 34 H 2.644232 4.596514 5.107451 6.057429 4.134354 35 H 6.395109 4.866674 5.723217 4.890106 6.515690 36 H 6.130180 5.780596 4.312057 6.390235 6.560776 37 H 6.992296 4.638659 5.929241 5.349194 7.579695 38 H 3.676263 5.656370 5.115774 5.627237 3.138912 39 H 4.673737 7.271873 3.372220 7.420036 4.258727 40 H 5.013413 8.508993 2.162167 9.982615 6.291864 41 H 5.752743 9.428333 2.144645 9.837156 5.505418 42 H 1.081205 6.933268 5.137659 8.217612 3.149054 43 H 7.602545 1.080620 9.816408 2.947109 8.460642 44 H 3.135040 8.473504 6.176478 8.521548 1.081467 45 H 8.943789 2.725093 11.329511 2.165031 9.367112 46 H 7.484606 4.041592 8.876858 2.146438 7.167315 47 H 10.711771 5.065637 13.185135 3.407463 10.755937 48 H 9.547135 5.899341 11.167906 3.408633 8.921754 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137017 8.074144 7.515973 8.388973 33 H 5.702498 5.026133 6.817217 6.260473 7.062981 34 H 7.053619 6.556105 8.283124 7.862595 8.645948 35 H 6.244971 4.653479 7.180731 5.842667 7.012833 36 H 7.699555 6.337404 8.754582 7.578559 8.706200 37 H 6.537548 5.502294 7.626170 6.755742 7.725537 38 H 6.922896 5.327710 7.787130 6.403639 7.564831 39 H 8.795921 7.039986 9.685873 8.116428 9.387839 40 H 11.140766 10.254048 12.380402 11.585581 12.589369 41 H 11.208724 9.502882 12.145381 10.583489 11.865339 42 H 9.153934 8.592689 10.284728 9.786889 10.578129 43 H 2.914421 4.322627 4.250860 5.322120 5.296483 44 H 9.592676 8.247203 10.320191 9.077008 10.086968 45 H 1.084895 3.404091 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383334 3.255797 0.000000 34 H 10.010200 2.600610 1.779354 0.000000 35 H 8.253058 3.058782 4.262414 4.742006 0.000000 36 H 9.983775 2.497201 4.715113 4.522250 1.776199 37 H 9.031770 2.474097 4.856212 4.871228 1.774236 38 H 8.735703 4.031688 2.595635 3.460936 3.485601 39 H 10.538147 4.316438 4.524813 4.583165 3.536991 40 H 13.947944 4.492468 6.144168 4.647933 6.436402 41 H 13.011169 5.802996 6.595906 6.117642 5.550408 42 H 11.856108 4.892685 3.584185 2.543372 6.828181 43 H 6.630468 5.142545 4.653819 5.377276 5.923119 44 H 11.075043 6.955245 4.764892 5.186570 7.110789 45 H 4.579412 6.841225 5.856219 7.034207 6.728368 46 H 4.595253 5.568596 4.593404 6.087414 3.763389 47 H 2.674679 8.952492 7.678717 9.101104 8.210814 48 H 2.674657 8.044194 6.785399 8.413103 6.041879 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162441 4.703825 2.407402 0.000000 40 H 4.931192 6.133239 6.047600 4.950175 0.000000 41 H 4.514499 6.282105 4.762328 2.498998 4.299214 42 H 6.394141 7.165918 4.506786 5.344403 4.653162 43 H 6.815881 5.598972 6.650958 8.332522 9.348861 44 H 7.244245 8.325868 3.662453 4.640428 7.107595 45 H 8.027144 6.782380 7.417380 9.289675 11.168833 46 H 5.484251 4.850932 4.469688 6.040064 9.508707 47 H 9.750166 8.557839 8.798233 10.735739 13.276479 48 H 7.809681 7.143629 6.524994 8.104766 11.936013 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473567 7.597248 0.000000 44 H 5.767285 4.166341 9.282183 0.000000 45 H 11.639303 9.143298 2.246273 10.010337 0.000000 46 H 8.494893 8.088861 4.796009 7.561442 4.296996 47 H 13.190795 11.066163 4.697554 11.211871 2.451820 48 H 10.536390 10.233510 6.345080 9.105859 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760344 0.0623239 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3859653155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2910 1149. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 -0.000002941 -0.000001905 2 9 0.000000281 -0.000002215 -0.000000739 3 9 -0.000000302 0.000001145 -0.000000254 4 8 -0.000000287 0.000001434 0.000000672 5 7 -0.000000043 -0.000001026 0.000002830 6 7 -0.000000053 -0.000000141 -0.000001149 7 7 -0.000000355 0.000000199 0.000003611 8 7 -0.000000094 -0.000001177 0.000004851 9 7 -0.000000313 0.000002459 0.000000022 10 6 -0.000000206 -0.000000074 0.000000077 11 6 0.000000128 -0.000000303 -0.000001557 12 6 0.000000122 -0.000001389 0.000001255 13 6 -0.000000154 0.000000262 0.000000067 14 6 0.000000019 0.000001078 -0.000002545 15 6 0.000000252 -0.000000983 -0.000001711 16 6 0.000000474 -0.000000644 -0.000000710 17 6 0.000000013 0.000001732 0.000000641 18 6 0.000000285 -0.000001057 -0.000001507 19 6 0.000000049 -0.000000587 -0.000000402 20 6 -0.000000072 0.000002145 0.000000088 21 6 0.000000094 -0.000001850 0.000003446 22 6 0.000000355 -0.000002553 -0.000001627 23 6 -0.000000177 0.000000822 0.000000067 24 6 0.000000067 -0.000000314 -0.000001225 25 6 -0.000000331 0.000000355 0.000004600 26 6 0.000000258 -0.000001140 -0.000001168 27 6 -0.000000138 0.000001194 -0.000000484 28 6 0.000000170 -0.000000382 -0.000001051 29 6 -0.000000171 0.000001991 -0.000000426 30 6 -0.000000153 0.000001104 -0.000000406 31 6 -0.000000184 0.000001879 -0.000000333 32 1 0.000000280 -0.000001276 -0.000001997 33 1 0.000000070 -0.000001387 0.000001333 34 1 0.000000260 -0.000002320 0.000000747 35 1 -0.000000111 0.000001892 -0.000002254 36 1 0.000000006 0.000001408 -0.000002707 37 1 0.000000169 0.000000643 -0.000003823 38 1 -0.000000235 0.000001352 0.000001625 39 1 -0.000000436 0.000002654 0.000000583 40 1 0.000000204 -0.000001473 -0.000000752 41 1 -0.000000433 0.000003199 0.000000462 42 1 0.000000206 -0.000002919 0.000003122 43 1 0.000000551 -0.000003443 -0.000001808 44 1 -0.000000462 0.000001044 0.000005614 45 1 0.000000305 -0.000002371 -0.000001444 46 1 -0.000000183 0.000001878 -0.000000638 47 1 0.000000176 -0.000001074 -0.000000996 48 1 -0.000000354 0.000003171 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 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 0.000000378 RMS 0.000000057 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 74 147 DE= 4.55D-11 DEPred=-7.36D-12 R=-6.18D+00 Trust test=-6.18D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00053 0.00218 0.00299 0.00355 0.00464 Eigenvalues --- 0.00582 0.00994 0.01239 0.01482 0.01542 Eigenvalues --- 0.01650 0.01798 0.01919 0.01968 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02935 0.03249 0.03831 0.04824 Eigenvalues --- 0.04935 0.05008 0.05458 0.05589 0.05639 Eigenvalues --- 0.05735 0.05923 0.06487 0.06755 0.07278 Eigenvalues --- 0.07450 0.08199 0.09212 0.09293 0.12306 Eigenvalues --- 0.12866 0.14604 0.15073 0.15851 0.15990 Eigenvalues --- 0.15996 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16080 0.16200 0.16271 0.16826 0.17072 Eigenvalues --- 0.17887 0.18420 0.20658 0.21513 0.22015 Eigenvalues --- 0.22494 0.22811 0.23336 0.23907 0.24087 Eigenvalues --- 0.24241 0.24532 0.24724 0.25002 0.25012 Eigenvalues --- 0.25086 0.25942 0.26583 0.26805 0.27260 Eigenvalues --- 0.28334 0.29174 0.29483 0.31093 0.31538 Eigenvalues --- 0.32517 0.33387 0.33898 0.34410 0.34507 Eigenvalues --- 0.34535 0.34581 0.34826 0.35377 0.35413 Eigenvalues --- 0.35416 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35704 0.35961 0.35995 0.36199 0.36592 Eigenvalues --- 0.37305 0.41285 0.42299 0.42644 0.42859 Eigenvalues --- 0.43154 0.44426 0.45233 0.45803 0.46401 Eigenvalues --- 0.46812 0.47186 0.47665 0.47708 0.48019 Eigenvalues --- 0.48704 0.49261 0.50660 0.51359 0.52814 Eigenvalues --- 0.53366 0.55305 0.56361 0.57745 0.61730 Eigenvalues --- 0.63873 0.66494 1.27038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.30774801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28830 0.71170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.182696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701207 2.561146 2 9 0 -3.564278 -1.136576 1.728022 3 9 0 -6.998691 -1.092980 -1.444102 4 8 0 -0.864835 0.296958 -1.249634 5 7 0 -2.136051 2.031916 0.742867 6 7 0 1.551064 -1.019853 0.226881 7 7 0 -1.834024 2.740212 -0.365466 8 7 0 -3.515877 3.729753 0.760044 9 7 0 8.659872 0.910492 -1.678173 10 6 0 -1.554996 -0.206803 -0.135047 11 6 0 -0.884036 -1.559991 0.255001 12 6 0 -1.434381 0.798749 1.032779 13 6 0 -3.029967 -0.450539 -0.476200 14 6 0 -0.801510 -2.504253 -0.945465 15 6 0 0.479776 -1.381603 0.865120 16 6 0 -3.962330 -0.899209 0.459705 17 6 0 -3.507834 -0.231880 -1.769788 18 6 0 2.651018 -0.965462 1.052713 19 6 0 -5.296966 -1.122642 0.166469 20 6 0 -4.838909 -0.442207 -2.115271 21 6 0 -3.140311 2.632351 1.397654 22 6 0 2.402194 -1.304129 2.359770 23 6 0 -5.712390 -0.884580 -1.134761 24 6 0 3.947898 -0.566654 0.487968 25 6 0 -2.691361 3.746110 -0.312034 26 6 0 5.110704 -0.517367 1.271338 27 6 0 4.034036 -0.224401 -0.869257 28 6 0 6.322855 -0.138523 0.720277 29 6 0 5.241326 0.155958 -1.432145 30 6 0 6.395166 0.201092 -0.638455 31 6 0 7.643598 0.592179 -1.211640 32 1 0 -1.525259 -2.012113 1.017887 33 1 0 -0.377253 1.029864 1.187217 34 1 0 -1.850619 0.392106 1.954393 35 1 0 -0.146624 -2.086540 -1.711578 36 1 0 -1.792506 -2.664846 -1.377636 37 1 0 -0.401222 -3.472196 -0.633131 38 1 0 -1.066728 1.250801 -1.305398 39 1 0 -2.801717 0.106044 -2.519866 40 1 0 -5.983992 -1.469847 0.928891 41 1 0 -5.197438 -0.269342 -3.123683 42 1 0 -3.552981 2.246153 2.319369 43 1 0 3.084808 -1.343909 3.196547 44 1 0 -2.712774 4.514249 -1.073004 45 1 0 5.075769 -0.777963 2.323890 46 1 0 3.135982 -0.261167 -1.475363 47 1 0 7.215829 -0.104272 1.335098 48 1 0 5.296905 0.418886 -2.483172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744389 4.675410 0.000000 4 O 4.596142 4.267137 6.292371 0.000000 5 N 5.057215 3.612438 6.180054 2.931916 0.000000 6 N 2.560017 5.332333 8.711821 3.122604 4.813974 7 N 5.913699 4.733493 6.521549 2.773189 1.349557 8 N 7.137409 4.961903 6.344053 4.780263 2.187891 9 N 9.346041 12.853890 15.787947 9.554062 11.120745 10 C 3.849511 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087518 6.363493 2.390095 3.835016 12 C 3.655144 2.960626 6.377705 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906508 14 C 3.917962 4.080559 6.375372 2.818388 5.020785 15 C 1.747005 4.142344 7.832195 3.016245 4.302280 16 C 5.222212 1.350340 3.589083 3.734586 3.465106 17 C 6.249053 3.613356 3.610214 2.745119 3.649657 18 C 2.535363 6.254217 9.968311 4.388135 5.656528 19 C 6.530158 2.332563 2.343221 4.864607 4.502761 20 C 7.395756 4.108252 2.353429 4.133880 4.647115 21 C 5.939113 3.807060 6.069660 4.199998 1.340823 22 C 1.710497 6.002164 10.143504 5.124916 5.859970 23 C 7.489832 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635138 11.128239 5.189169 6.620572 25 C 7.055205 5.363249 6.576584 4.013968 2.087977 26 C 4.698414 8.709036 12.423461 6.536474 7.700233 27 C 4.972847 8.081603 11.081784 4.941198 6.764605 28 C 6.072905 9.988346 13.529933 7.465459 8.732949 29 C 6.289797 9.444362 12.303577 6.110515 7.916792 30 C 6.761410 10.323764 13.480322 7.286311 8.834117 31 C 8.185730 11.715234 14.740774 8.513637 10.076431 32 H 2.767328 2.329905 6.071627 3.302971 4.099130 33 H 3.258621 3.891409 7.434632 2.590972 2.072420 34 H 3.393633 2.307540 6.344911 3.353597 2.058699 35 H 4.382894 4.941016 6.928891 2.531853 5.190741 36 H 4.786469 3.888431 5.438707 3.106323 5.164700 37 H 3.829704 4.586403 7.060095 3.847277 5.932811 38 H 5.193015 4.597713 6.379712 0.976569 2.439053 39 H 6.457724 4.491120 4.495499 2.324102 3.846754 40 H 6.933489 2.569960 2.608207 5.837238 5.206111 41 H 8.351488 5.192143 2.596899 4.754388 5.442250 42 H 5.844776 3.434047 6.098069 4.874760 2.130481 43 H 2.445334 6.812481 11.102951 6.169331 6.683869 44 H 7.989637 6.364168 7.067377 4.607779 3.129213 45 H 4.428913 8.667992 12.652651 7.015434 7.899709 46 H 4.904783 7.478069 10.168800 4.045861 6.162232 47 H 6.771399 10.836547 14.517371 8.493465 9.611019 48 H 7.113952 9.933488 12.431696 6.285182 8.261842 6 7 8 9 10 6 N 0.000000 7 N 5.093897 0.000000 8 N 6.965408 2.252685 0.000000 9 N 7.608588 10.732797 12.733499 0.000000 10 C 3.231044 2.969150 4.488063 10.391011 0.000000 11 C 2.494444 4.447382 5.929844 10.046224 1.559949 12 C 3.587432 2.425713 3.605245 10.452545 1.545800 13 C 4.669506 3.409316 4.386256 11.830024 1.533406 14 C 3.018682 5.376514 7.009948 10.085390 2.550058 15 C 1.298410 4.884402 6.488625 8.867694 2.553583 16 C 5.519625 4.296042 4.660130 12.929250 2.574570 17 C 5.495456 3.688779 4.700494 12.221557 2.546878 18 C 1.376538 5.988227 7.756371 6.861724 4.435864 19 C 6.849068 5.215033 5.202917 14.224263 3.864197 20 C 6.830161 4.713698 5.236707 13.573428 3.841978 21 C 6.059562 2.196954 1.323589 12.315430 3.594884 22 C 2.313969 6.459811 7.932381 7.769689 4.804955 23 C 7.391219 5.364015 5.450415 14.494119 4.329288 24 C 2.453236 6.715232 8.616326 5.392293 5.549728 25 C 6.403358 1.322766 1.352570 11.779539 4.116815 26 C 3.743585 7.843482 9.628985 4.830630 6.819526 27 C 2.828324 6.593699 8.677046 4.831220 5.637078 28 C 4.877517 8.717834 10.571934 3.509223 7.924441 29 C 4.213424 7.607678 9.709084 3.509459 6.928496 30 C 5.069994 8.616335 10.613011 2.590976 7.976520 31 C 6.464284 9.754762 11.758647 1.162664 9.295781 32 H 3.327766 4.959193 6.082604 10.933766 2.142261 33 H 2.973549 2.730989 4.162072 9.481262 2.159816 34 H 4.068092 3.300852 3.916560 11.132595 2.193591 35 H 2.788832 5.287426 7.161706 9.302563 2.828847 36 H 4.057084 5.499170 6.959208 11.051043 2.764492 37 H 3.250389 6.381112 7.969321 10.119461 3.498868 38 H 3.789008 1.921084 4.050874 9.739688 1.932029 39 H 5.268678 3.537897 4.939544 11.520573 2.709161 40 H 7.581053 6.051627 5.758120 15.063384 4.726865 41 H 7.571778 5.289398 5.822692 13.982365 4.712032 42 H 6.410661 3.226026 2.152659 12.919679 4.004135 43 H 3.358020 7.318667 8.674539 7.741225 5.824114 44 H 7.106075 2.102384 2.149528 11.945307 4.950611 45 H 4.108468 8.207036 9.827589 5.631446 7.095044 46 H 2.446468 5.911101 8.072900 5.650422 4.879004 47 H 5.844313 9.637575 11.410519 3.492107 8.893773 48 H 4.842074 7.792522 9.957179 3.492742 7.270057 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066589 0.000000 15 C 1.504677 2.906208 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813325 4.486577 17 C 3.570429 3.635352 1.396259 3.628688 4.915856 18 C 3.672386 4.450093 5.905617 4.275576 2.218706 19 C 4.435433 4.400204 2.450312 4.832636 5.824597 20 C 4.744328 4.800105 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609392 6.111047 5.431432 22 C 3.910861 4.571905 6.187061 4.756953 2.436324 23 C 5.069577 5.082636 2.795977 5.174544 6.526061 24 C 4.938479 5.579433 7.045119 5.325964 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680361 8.326397 6.619382 4.728363 27 C 5.218735 5.879470 7.078543 5.346591 4.120673 28 C 7.360457 7.819901 9.434203 7.689470 5.975600 29 C 6.581110 7.145215 8.348411 6.620382 5.505804 30 C 7.542311 8.028202 9.449025 7.694497 6.305355 31 C 8.916469 9.353598 10.749564 8.998810 7.715510 32 H 1.094338 2.812370 2.633430 2.149596 2.107379 33 H 2.798787 1.093063 3.463444 4.149495 2.579422 34 H 2.762770 1.089947 2.829963 4.230685 3.124628 35 H 2.165285 4.185057 3.537842 1.091004 2.743844 36 H 2.170604 4.234955 2.692035 1.092993 3.440920 37 H 2.162965 4.699324 4.008159 1.093023 2.718730 38 H 3.220058 2.409687 2.726983 3.781577 3.745982 39 H 3.762055 3.869204 2.130365 3.645987 4.943625 40 H 5.145075 5.084907 3.426300 5.607256 6.464685 41 H 5.629095 5.707679 3.426358 5.391070 7.026979 42 H 5.086415 2.870324 3.919298 6.387182 5.615923 43 H 4.944806 5.449398 7.188717 5.797080 3.496164 44 H 6.481070 4.457977 5.010580 7.275202 6.979239 45 H 6.356977 6.821660 8.581997 6.943427 4.859583 46 H 4.565266 5.320002 6.249250 4.562463 3.713310 47 H 8.300213 8.702470 10.410429 8.674019 6.872180 48 H 7.043975 7.603711 8.609334 6.935413 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640212 6.814405 0.000000 19 C 1.384617 2.782722 7.998787 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745314 4.286208 6.826619 4.501883 4.967775 22 C 6.654425 7.289129 1.372956 8.007533 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917265 7.797273 1.469653 9.267146 9.165169 25 C 4.877492 4.314635 7.252755 5.542823 5.040399 26 C 9.117264 9.143804 2.509709 10.483640 10.510451 27 C 8.134087 7.595447 2.481104 9.431181 8.962653 28 C 10.316567 10.141577 3.778455 11.674564 11.520310 29 C 9.455144 8.764259 3.760558 10.735269 10.121048 30 C 10.473506 9.976812 4.270777 11.794326 11.348976 31 C 11.820118 11.195760 5.699069 13.126233 12.557846 32 H 2.736684 3.856289 4.305575 3.967600 4.823024 33 H 4.135622 4.487362 3.629028 5.466149 5.742805 34 H 2.891523 4.123741 4.787562 4.167546 5.117433 35 H 4.547948 3.839386 4.089611 5.566164 4.988421 36 H 3.346854 3.002575 5.342229 4.128425 3.842499 37 H 4.527256 4.630624 4.294410 5.488905 5.574105 38 H 4.015300 2.893613 4.928909 5.068978 4.213255 39 H 3.351925 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650615 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676849 4.781621 7.099894 4.361794 5.342933 43 H 7.572992 8.328506 2.219779 8.915406 9.581950 44 H 5.763342 4.862445 7.957146 6.323677 5.493017 45 H 9.229145 9.525474 2.744169 10.600326 10.868291 46 H 7.384959 6.650402 2.668780 8.634372 8.002572 47 H 11.240528 11.164835 4.653911 12.608442 12.543363 48 H 9.804658 8.857530 4.628133 11.028464 10.178977 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039595 8.845012 0.000000 24 C 7.829678 2.537068 9.800789 0.000000 25 C 2.089270 7.654264 5.589882 7.957367 0.000000 26 C 8.832663 3.023195 11.093400 1.402932 9.030865 27 C 8.048053 3.775624 9.772366 1.402361 7.829841 28 C 9.883728 4.406604 12.200200 2.424394 9.869758 29 C 9.186518 4.956929 11.007046 2.425275 8.779030 30 C 10.048983 5.215253 12.166261 2.801318 9.759030 31 C 11.281108 6.619915 13.437601 4.229629 10.842875 32 H 4.931902 4.210318 4.841207 5.685561 6.023754 33 H 3.201052 3.814149 6.125387 4.663126 3.870510 34 H 2.644232 4.596517 5.107453 6.057427 4.134354 35 H 6.395108 4.866674 5.723214 4.890108 6.515689 36 H 6.130180 5.780594 4.312055 6.390236 6.560777 37 H 6.992295 4.638654 5.929241 5.349194 7.579695 38 H 3.676264 5.656373 5.115773 5.627235 3.138912 39 H 4.673739 7.271873 3.372220 7.420033 4.258729 40 H 5.013411 8.508995 2.162167 9.982615 6.291861 41 H 5.752746 9.428333 2.144645 9.837153 5.505420 42 H 1.081205 6.933272 5.137661 8.217609 3.149054 43 H 7.602549 1.080620 9.816409 2.947109 8.460647 44 H 3.135041 8.473510 6.176477 8.521547 1.081467 45 H 8.943832 2.725095 11.329520 2.165031 9.367158 46 H 7.484553 4.041592 8.876843 2.146438 7.167254 47 H 10.711799 5.065638 13.185140 3.407463 10.755970 48 H 9.547086 5.899341 11.167892 3.408633 8.921696 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137017 8.074144 7.515974 8.388973 33 H 5.702515 5.026105 6.817229 6.260447 7.062973 34 H 7.053632 6.556084 8.283132 7.862575 8.645942 35 H 6.244965 4.653491 7.180727 5.842678 7.012835 36 H 7.699548 6.337414 8.754577 7.578569 8.706202 37 H 6.537534 5.502313 7.626159 6.755759 7.725540 38 H 6.922909 5.327686 7.787138 6.403616 7.564824 39 H 8.795925 7.039973 9.685874 8.116414 9.387832 40 H 11.140771 10.254041 12.380405 11.585573 12.589367 41 H 11.208726 9.502872 12.145381 10.583477 11.865333 42 H 9.153953 8.592660 10.284742 9.786860 10.578120 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592701 8.247167 10.320210 9.076971 10.086958 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383325 3.255797 0.000000 34 H 10.010192 2.600609 1.779354 0.000000 35 H 8.253061 3.058782 4.262414 4.742006 0.000000 36 H 9.983778 2.497200 4.715113 4.522250 1.776199 37 H 9.031774 2.474098 4.856211 4.871228 1.774236 38 H 8.735694 4.031688 2.595635 3.460936 3.485601 39 H 10.538140 4.316437 4.524814 4.583166 3.536987 40 H 13.947940 4.492469 6.144169 4.647934 6.436401 41 H 13.011162 5.802995 6.595907 6.117644 5.550403 42 H 11.856097 4.892683 3.584185 2.543371 6.828179 43 H 6.630469 5.142545 4.653822 5.377279 5.923119 44 H 11.075030 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841224 5.856254 7.034234 6.728355 46 H 4.595253 5.568597 4.593356 6.087379 3.763414 47 H 2.674679 8.952491 7.678738 9.101120 8.210805 48 H 2.674657 8.044196 6.785361 8.413073 6.041897 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982997 4.816798 0.000000 39 H 3.162441 4.703824 2.407402 0.000000 40 H 4.931191 6.133240 6.047599 4.950175 0.000000 41 H 4.514497 6.282103 4.762327 2.498997 4.299214 42 H 6.394141 7.165917 4.506786 5.344405 4.653160 43 H 6.815880 5.598968 6.650961 8.332522 9.348863 44 H 7.244246 8.325868 3.662454 4.640430 7.107592 45 H 8.027131 6.782352 7.417405 9.289685 11.168842 46 H 5.484270 4.850967 4.469644 6.040042 9.508695 47 H 9.750157 8.557821 8.798250 10.735744 13.276485 48 H 7.809696 7.143656 6.524957 8.104745 11.936001 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473567 7.597251 0.000000 44 H 5.767286 4.166342 9.282189 0.000000 45 H 11.639310 9.143339 2.246275 10.010385 0.000000 46 H 8.494876 8.088812 4.796008 7.561379 4.296996 47 H 13.190799 11.066190 4.697556 11.211907 2.451821 48 H 10.536373 10.233465 6.345079 9.105797 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760342 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3861652918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3195 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 2550. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000445 -0.000002906 -0.000001946 2 9 0.000000301 -0.000002222 -0.000000722 3 9 -0.000000168 0.000001161 -0.000000209 4 8 -0.000000231 0.000001369 0.000000590 5 7 -0.000000045 -0.000000985 0.000002729 6 7 0.000000004 -0.000000167 -0.000001219 7 7 -0.000000290 0.000000265 0.000003527 8 7 -0.000000156 -0.000001119 0.000004888 9 7 -0.000000318 0.000002452 -0.000000001 10 6 -0.000000025 0.000000006 0.000000090 11 6 0.000000152 -0.000000349 -0.000001559 12 6 0.000000099 -0.000001341 0.000001242 13 6 -0.000000047 0.000000311 0.000000044 14 6 0.000000035 0.000001034 -0.000002614 15 6 0.000000232 -0.000000972 -0.000001597 16 6 0.000000206 -0.000000771 -0.000000444 17 6 -0.000000179 0.000001760 0.000000376 18 6 0.000000245 -0.000001059 -0.000001415 19 6 0.000000061 -0.000000566 -0.000000474 20 6 -0.000000225 0.000002085 0.000000215 21 6 0.000000040 -0.000001856 0.000003518 22 6 0.000000392 -0.000002553 -0.000001670 23 6 -0.000000108 0.000000874 -0.000000061 24 6 0.000000099 -0.000000317 -0.000001106 25 6 -0.000000257 0.000000177 0.000004654 26 6 0.000000190 -0.000001133 -0.000001169 27 6 -0.000000122 0.000001213 -0.000000629 28 6 0.000000110 -0.000000407 -0.000000928 29 6 -0.000000209 0.000001958 -0.000000439 30 6 -0.000000138 0.000001120 -0.000000491 31 6 -0.000000128 0.000001900 -0.000000307 32 1 0.000000261 -0.000001285 -0.000001983 33 1 0.000000074 -0.000001400 0.000001331 34 1 0.000000242 -0.000002355 0.000000781 35 1 -0.000000107 0.000001909 -0.000002247 36 1 -0.000000010 0.000001422 -0.000002697 37 1 0.000000149 0.000000666 -0.000003809 38 1 -0.000000258 0.000001375 0.000001668 39 1 -0.000000367 0.000002665 0.000000594 40 1 0.000000224 -0.000001474 -0.000000758 41 1 -0.000000409 0.000003200 0.000000495 42 1 0.000000174 -0.000002903 0.000003138 43 1 0.000000545 -0.000003461 -0.000001816 44 1 -0.000000461 0.000001040 0.000005618 45 1 0.000000333 -0.000002334 -0.000001460 46 1 -0.000000185 0.000001870 -0.000000624 47 1 0.000000189 -0.000001058 -0.000000984 48 1 -0.000000360 0.000003157 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 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 74 148 DE= -5.41D-11 DEPred=-1.18D-11 R= 4.58D+00 Trust test= 4.58D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00225 0.00308 0.00356 0.00464 Eigenvalues --- 0.00582 0.00994 0.01239 0.01482 0.01541 Eigenvalues --- 0.01648 0.01797 0.01918 0.01965 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02935 0.03249 0.03831 0.04820 Eigenvalues --- 0.04936 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05735 0.05924 0.06493 0.06754 0.07278 Eigenvalues --- 0.07449 0.08198 0.09211 0.09293 0.12308 Eigenvalues --- 0.12850 0.14605 0.15074 0.15851 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16038 Eigenvalues --- 0.16078 0.16201 0.16272 0.16834 0.17071 Eigenvalues --- 0.17889 0.18420 0.20648 0.21514 0.22022 Eigenvalues --- 0.22495 0.22810 0.23336 0.23908 0.24090 Eigenvalues --- 0.24243 0.24538 0.24714 0.25000 0.25010 Eigenvalues --- 0.25086 0.25942 0.26589 0.26803 0.27256 Eigenvalues --- 0.28327 0.29179 0.29483 0.31098 0.31539 Eigenvalues --- 0.32517 0.33387 0.33906 0.34409 0.34507 Eigenvalues --- 0.34535 0.34581 0.34826 0.35377 0.35412 Eigenvalues --- 0.35415 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35700 0.35961 0.35996 0.36196 0.36592 Eigenvalues --- 0.37282 0.41275 0.42294 0.42636 0.42821 Eigenvalues --- 0.43150 0.44389 0.45241 0.45803 0.46382 Eigenvalues --- 0.46817 0.47199 0.47666 0.47706 0.48027 Eigenvalues --- 0.48689 0.49240 0.50673 0.51333 0.52817 Eigenvalues --- 0.53372 0.55337 0.56375 0.57747 0.61711 Eigenvalues --- 0.63877 0.66493 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.26359533D-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: 0.67424 0.32576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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0.00000 0.00209 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 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D86 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D87 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D88 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11936 -0.00000 -0.00001 -0.00000 -0.00001 -3.11937 D90 0.02247 -0.00000 -0.00001 -0.00000 -0.00001 0.02246 D91 0.02104 -0.00000 -0.00001 -0.00000 -0.00001 0.02103 D92 -3.12032 -0.00000 -0.00001 -0.00000 -0.00001 -3.12033 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D102 0.00193 0.00000 -0.00000 0.00000 -0.00000 0.00193 D103 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D104 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.704521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701224 2.561140 2 9 0 -3.564276 -1.136569 1.728025 3 9 0 -6.998695 -1.092973 -1.444093 4 8 0 -0.864836 0.296953 -1.249641 5 7 0 -2.136043 2.031915 0.742863 6 7 0 1.551062 -1.019855 0.226879 7 7 0 -1.834023 2.740208 -0.365473 8 7 0 -3.515864 3.729756 0.760046 9 7 0 8.659868 0.910510 -1.678162 10 6 0 -1.554995 -0.206806 -0.135050 11 6 0 -0.884038 -1.559995 0.254996 12 6 0 -1.434375 0.798747 1.032774 13 6 0 -3.029968 -0.450539 -0.476200 14 6 0 -0.801514 -2.504257 -0.945470 15 6 0 0.479775 -1.381610 0.865116 16 6 0 -3.962329 -0.899204 0.459708 17 6 0 -3.507837 -0.231883 -1.769788 18 6 0 2.651017 -0.965468 1.052711 19 6 0 -5.296967 -1.122634 0.166475 20 6 0 -4.838913 -0.442208 -2.115268 21 6 0 -3.140297 2.632354 1.397656 22 6 0 2.402193 -1.304144 2.359766 23 6 0 -5.712393 -0.884575 -1.134755 24 6 0 3.947895 -0.566655 0.487968 25 6 0 -2.691356 3.746108 -0.312038 26 6 0 5.110699 -0.517358 1.271342 27 6 0 4.034036 -0.224406 -0.869258 28 6 0 6.322849 -0.138510 0.720283 29 6 0 5.241326 0.155957 -1.432143 30 6 0 6.395163 0.201101 -0.638449 31 6 0 7.643595 0.592193 -1.211632 32 1 0 -1.525261 -2.012116 1.017882 33 1 0 -0.377245 1.029860 1.187208 34 1 0 -1.850610 0.392105 1.954389 35 1 0 -0.146627 -2.086545 -1.711582 36 1 0 -1.792510 -2.664849 -1.377640 37 1 0 -0.401227 -3.472201 -0.633135 38 1 0 -1.066730 1.250795 -1.305406 39 1 0 -2.801721 0.106038 -2.519869 40 1 0 -5.983992 -1.469835 0.928901 41 1 0 -5.197443 -0.269345 -3.123680 42 1 0 -3.552962 2.246160 2.319375 43 1 0 3.084807 -1.343929 3.196542 44 1 0 -2.712772 4.514246 -1.073009 45 1 0 5.075762 -0.777949 2.323896 46 1 0 3.135985 -0.261180 -1.475366 47 1 0 7.215821 -0.104251 1.335107 48 1 0 5.296907 0.418881 -2.483171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596148 4.267136 6.292371 0.000000 5 N 5.057222 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332330 8.711821 3.122603 4.813967 7 N 5.913709 4.733488 6.521544 2.773188 1.349557 8 N 7.137414 4.961899 6.344056 4.780265 2.187891 9 N 9.346041 12.853885 15.787949 9.554061 11.120729 10 C 3.849514 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655149 2.960625 6.377706 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906508 14 C 3.917959 4.080564 6.375375 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254214 9.968311 4.388137 5.656523 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647117 21 C 5.939117 3.807057 6.069665 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124920 5.859971 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635133 11.128239 5.189170 6.620562 25 C 7.055213 5.363243 6.576581 4.013969 2.087977 26 C 4.698414 8.709028 12.423460 6.536473 7.700218 27 C 4.972847 8.081601 11.081787 4.941200 6.764599 28 C 6.072905 9.988339 13.529932 7.465457 8.732933 29 C 6.289798 9.444359 12.303581 6.110516 7.916783 30 C 6.761410 10.323758 13.480323 7.286311 8.834103 31 C 8.185730 11.715228 14.740776 8.513636 10.076416 32 H 2.767326 2.329907 6.071625 3.302971 4.099131 33 H 3.258630 3.891409 7.434632 2.590971 2.072421 34 H 3.393635 2.307539 6.344913 3.353597 2.058699 35 H 4.382892 4.941020 6.928894 2.531852 5.190741 36 H 4.786465 3.888438 5.438711 3.106321 5.164701 37 H 3.829698 4.586408 7.060097 3.847276 5.932811 38 H 5.193023 4.597711 6.379710 0.976569 2.439054 39 H 6.457726 4.491120 4.495499 2.324102 3.846758 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351487 5.192143 2.596899 4.754388 5.442253 42 H 5.844777 3.434046 6.098080 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169337 6.683872 44 H 7.989646 6.364162 7.067372 4.607780 3.129213 45 H 4.428912 8.667983 12.652647 7.015431 7.899692 46 H 4.904784 7.478069 10.168805 4.045866 6.162232 47 H 6.771399 10.836538 14.517369 8.493462 9.611000 48 H 7.113952 9.933487 12.431702 6.285184 8.261836 6 7 8 9 10 6 N 0.000000 7 N 5.093894 0.000000 8 N 6.965401 2.252685 0.000000 9 N 7.608589 10.732786 12.733479 0.000000 10 C 3.231042 2.969148 4.488065 10.391007 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587424 2.425714 3.605245 10.452531 1.545800 13 C 4.669504 3.409313 4.386259 11.830023 1.533406 14 C 3.018685 5.376512 7.009950 10.085396 2.550058 15 C 1.298410 4.884403 6.488623 8.867695 2.553583 16 C 5.519624 4.296037 4.660129 12.929247 2.574570 17 C 5.495455 3.688777 4.700501 12.221559 2.546878 18 C 1.376538 5.988226 7.756365 6.861724 4.435863 19 C 6.849066 5.215027 5.202917 14.224262 3.864196 20 C 6.830161 4.713695 5.236714 13.573430 3.841978 21 C 6.059554 2.196954 1.323589 12.315409 3.594885 22 C 2.313969 6.459817 7.932380 7.769688 4.804956 23 C 7.391219 5.364010 5.450418 14.494120 4.329288 24 C 2.453237 6.715228 8.616315 5.392293 5.549725 25 C 6.403354 1.322766 1.352570 11.779525 4.116815 26 C 3.743585 7.843473 9.628967 4.830630 6.819521 27 C 2.828324 6.593698 8.677040 4.831220 5.637078 28 C 4.877518 8.717824 10.571913 3.509222 7.924437 29 C 4.213424 7.607674 9.709074 3.509459 6.928494 30 C 5.069994 8.616326 10.612994 2.590976 7.976516 31 C 6.464284 9.754752 11.758628 1.162664 9.295778 32 H 3.327766 4.959192 6.082604 10.933767 2.142261 33 H 2.973538 2.730991 4.162071 9.481246 2.159816 34 H 4.068082 3.300852 3.916559 11.132580 2.193591 35 H 2.788835 5.287425 7.161708 9.302570 2.828847 36 H 4.057087 5.499168 6.959211 11.051050 2.764492 37 H 3.250393 6.381111 7.969323 10.119470 3.498868 38 H 3.789008 1.921084 4.050876 9.739685 1.932029 39 H 5.268678 3.537897 4.939552 11.520576 2.709161 40 H 7.581052 6.051621 5.758117 15.063382 4.726864 41 H 7.571778 5.289396 5.822701 13.982370 4.712032 42 H 6.410651 3.226026 2.152659 12.919655 4.004137 43 H 3.358020 7.318676 8.674540 7.741224 5.824116 44 H 7.106072 2.102384 2.149528 11.945295 4.950611 45 H 4.108468 8.207025 9.827567 5.631446 7.095038 46 H 2.446469 5.911106 8.072902 5.650422 4.879006 47 H 5.844314 9.637561 11.410494 3.492106 8.893768 48 H 4.842075 7.792520 9.957173 3.492742 7.270056 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450087 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571905 6.187060 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526061 24 C 4.938480 5.579424 7.045117 5.325967 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169030 6.680347 8.326393 6.619387 4.728363 27 C 5.218735 5.879463 7.078544 5.346594 4.120673 28 C 7.360458 7.819887 9.434200 7.689476 5.975600 29 C 6.581111 7.145207 8.348411 6.620386 5.505805 30 C 7.542312 8.028189 9.449024 7.694503 6.305355 31 C 8.916470 9.353585 10.749562 8.998817 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170604 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762054 3.869205 2.130366 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464684 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387185 5.615919 43 H 4.944806 5.449400 7.188717 5.797078 3.496164 44 H 6.481071 4.457977 5.010577 7.275202 6.979241 45 H 6.356977 6.821645 8.581992 6.943432 4.859582 46 H 4.565267 5.320000 6.249253 4.562464 3.713310 47 H 8.300214 8.702454 10.410424 8.674025 6.872180 48 H 7.043976 7.603705 8.609336 6.935416 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286215 6.826611 4.501886 4.967783 22 C 6.654423 7.289130 1.372956 8.007530 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917262 7.797274 1.469653 9.267144 9.165169 25 C 4.877488 4.314636 7.252753 5.542819 5.040400 26 C 9.117259 9.143803 2.509709 10.483635 10.510450 27 C 8.134087 7.595450 2.481104 9.431182 8.962657 28 C 10.316562 10.141576 3.778455 11.674560 11.520310 29 C 9.455144 8.764261 3.760558 10.735270 10.121052 30 C 10.473503 9.976813 4.270777 11.794324 11.348978 31 C 11.820115 11.195761 5.699069 13.126232 12.557848 32 H 2.736683 3.856286 4.305575 3.967599 4.823021 33 H 4.135622 4.487362 3.629021 5.466150 5.742805 34 H 2.891524 4.123743 4.787554 4.167547 5.117435 35 H 4.547952 3.839387 4.089613 5.566168 4.988423 36 H 3.346859 3.002574 5.342231 4.128431 3.842499 37 H 4.527259 4.630623 4.294412 5.488909 5.574104 38 H 4.015298 2.893611 4.928912 5.068975 4.213253 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676854 4.781630 7.099883 4.361801 5.342944 43 H 7.572990 8.328507 2.219779 8.915403 9.581950 44 H 5.763337 4.862445 7.957146 6.323670 5.493015 45 H 9.229138 9.525471 2.744169 10.600320 10.868288 46 H 7.384961 6.650407 2.668781 8.634375 8.002578 47 H 11.240521 11.164833 4.653910 12.608437 12.543362 48 H 9.804659 8.857535 4.628133 11.028466 10.178982 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829665 2.537068 9.800789 0.000000 25 C 2.089270 7.654269 5.589880 7.957361 0.000000 26 C 8.832643 3.023194 11.093398 1.402932 9.030853 27 C 8.048045 3.775625 9.772369 1.402361 7.829839 28 C 9.883706 4.406603 12.200198 2.424394 9.869744 29 C 9.186507 4.956929 11.007048 2.425275 8.779024 30 C 10.048965 5.215253 12.166261 2.801318 9.759018 31 C 11.281088 6.619915 13.437602 4.229629 10.842862 32 H 4.931903 4.210317 4.841205 5.685561 6.023754 33 H 3.201051 3.814151 6.125388 4.663115 3.870510 34 H 2.644231 4.596513 5.107455 6.057415 4.134354 35 H 6.395110 4.866673 5.723217 4.890112 6.515690 36 H 6.130184 5.780593 4.312059 6.390239 6.560777 37 H 6.992297 4.638652 5.929243 5.349199 7.579696 38 H 3.676266 5.656380 5.115771 5.627236 3.138913 39 H 4.673747 7.271875 3.372220 7.420035 4.258733 40 H 5.013412 8.508991 2.162167 9.982612 6.291856 41 H 5.752755 9.428333 2.144646 9.837155 5.505422 42 H 1.081205 6.933265 5.137671 8.217593 3.149055 43 H 7.602548 1.080620 9.816408 2.947109 8.460654 44 H 3.135041 8.473516 6.176472 8.521543 1.081467 45 H 8.943808 2.725094 11.329515 2.165031 9.367143 46 H 7.484551 4.041592 8.876848 2.146438 7.167259 47 H 10.711773 5.065637 13.185137 3.407463 10.755952 48 H 9.547078 5.899341 11.167896 3.408633 8.921693 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137018 8.074144 7.515974 8.388973 33 H 5.702499 5.026096 6.817212 6.260436 7.062958 34 H 7.053616 6.556076 8.283116 7.862565 8.645927 35 H 6.244971 4.653495 7.180734 5.842683 7.012842 36 H 7.699553 6.337417 8.754583 7.578573 8.706208 37 H 6.537542 5.502316 7.626168 6.755764 7.725548 38 H 6.922906 5.327688 7.787135 6.403617 7.564822 39 H 8.795925 7.039978 9.685875 8.116418 9.387835 40 H 11.140765 10.254041 12.380400 11.585573 12.589364 41 H 11.208726 9.502876 12.145383 10.583482 11.865336 42 H 9.153929 8.592649 10.284716 9.786845 10.578099 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592692 8.247167 10.320198 9.076968 10.086949 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383308 3.255799 0.000000 34 H 10.010177 2.600611 1.779354 0.000000 35 H 8.253068 3.058782 4.262411 4.742005 0.000000 36 H 9.983784 2.497200 4.715113 4.522252 1.776199 37 H 9.031783 2.474098 4.856210 4.871228 1.774236 38 H 8.735691 4.031688 2.595636 3.460937 3.485600 39 H 10.538142 4.316434 4.524814 4.583168 3.536986 40 H 13.947938 4.492468 6.144169 4.647935 6.436405 41 H 13.011166 5.802991 6.595907 6.117646 5.550404 42 H 11.856074 4.892685 3.584182 2.543370 6.828182 43 H 6.630469 5.142544 4.653827 5.377276 5.923118 44 H 11.075019 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856238 7.034215 6.728361 46 H 4.595253 5.568598 4.593351 6.087375 3.763415 47 H 2.674679 8.952491 7.678720 9.101102 8.210813 48 H 2.674657 8.044196 6.785351 8.413065 6.041901 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162437 4.703821 2.407402 0.000000 40 H 4.931198 6.133245 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394147 7.165920 4.506788 5.344414 4.653165 43 H 6.815878 5.598964 6.650969 8.332525 9.348859 44 H 7.244245 8.325868 3.662455 4.640433 7.107584 45 H 8.027136 6.782361 7.417401 9.289683 11.168835 46 H 5.484271 4.850966 4.469650 6.040048 9.508698 47 H 9.750163 8.557832 8.798245 10.735744 13.276479 48 H 7.809700 7.143660 6.524959 8.104751 11.936003 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473567 7.597245 0.000000 44 H 5.767286 4.166342 9.282198 0.000000 45 H 11.639308 9.143310 2.246274 10.010372 0.000000 46 H 8.494883 8.088809 4.796008 7.561385 4.296996 47 H 13.190799 11.066160 4.697555 11.211891 2.451821 48 H 10.536380 10.233454 6.345079 9.105797 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863084440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000453 -0.000002867 -0.000001959 2 9 0.000000329 -0.000002237 -0.000000683 3 9 -0.000000007 0.000001176 -0.000000163 4 8 -0.000000164 0.000001329 0.000000533 5 7 -0.000000039 -0.000000952 0.000002623 6 7 0.000000112 -0.000000201 -0.000001307 7 7 -0.000000215 0.000000382 0.000003425 8 7 -0.000000207 -0.000001125 0.000004883 9 7 -0.000000261 0.000002471 -0.000000048 10 6 0.000000136 0.000000102 0.000000029 11 6 0.000000189 -0.000000419 -0.000001558 12 6 0.000000081 -0.000001289 0.000001205 13 6 0.000000089 0.000000356 0.000000056 14 6 0.000000040 0.000000990 -0.000002651 15 6 0.000000184 -0.000000969 -0.000001476 16 6 -0.000000066 -0.000000897 -0.000000187 17 6 -0.000000400 0.000001794 0.000000068 18 6 0.000000212 -0.000001048 -0.000001317 19 6 0.000000045 -0.000000548 -0.000000571 20 6 -0.000000358 0.000002029 0.000000351 21 6 -0.000000079 -0.000001811 0.000003605 22 6 0.000000401 -0.000002548 -0.000001702 23 6 -0.000000057 0.000000916 -0.000000179 24 6 0.000000114 -0.000000316 -0.000001032 25 6 -0.000000168 0.000000010 0.000004728 26 6 0.000000197 -0.000001137 -0.000001168 27 6 -0.000000087 0.000001261 -0.000000735 28 6 0.000000090 -0.000000426 -0.000000960 29 6 -0.000000123 0.000001971 -0.000000380 30 6 -0.000000057 0.000001148 -0.000000598 31 6 -0.000000355 0.000001825 -0.000000164 32 1 0.000000231 -0.000001289 -0.000001965 33 1 0.000000098 -0.000001415 0.000001328 34 1 0.000000204 -0.000002410 0.000000852 35 1 -0.000000093 0.000001935 -0.000002253 36 1 -0.000000035 0.000001435 -0.000002693 37 1 0.000000132 0.000000689 -0.000003793 38 1 -0.000000284 0.000001391 0.000001717 39 1 -0.000000308 0.000002682 0.000000613 40 1 0.000000245 -0.000001476 -0.000000763 41 1 -0.000000379 0.000003198 0.000000538 42 1 0.000000143 -0.000002906 0.000003157 43 1 0.000000514 -0.000003460 -0.000001850 44 1 -0.000000451 0.000001031 0.000005633 45 1 0.000000363 -0.000002344 -0.000001476 46 1 -0.000000204 0.000001885 -0.000000614 47 1 0.000000179 -0.000001083 -0.000000985 48 1 -0.000000383 0.000003166 -0.000000115 ------------------------------------------------------------------- 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 0.000000217 RMS 0.000000038 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 74 149 DE= -5.00D-12 DEPred=-1.70D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00222 0.00314 0.00356 0.00467 Eigenvalues --- 0.00584 0.00994 0.01239 0.01482 0.01541 Eigenvalues --- 0.01650 0.01799 0.01920 0.01970 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02937 0.03248 0.03831 0.04826 Eigenvalues --- 0.04935 0.05009 0.05458 0.05590 0.05639 Eigenvalues --- 0.05735 0.05923 0.06501 0.06754 0.07278 Eigenvalues --- 0.07448 0.08200 0.09212 0.09293 0.12310 Eigenvalues --- 0.12847 0.14606 0.15074 0.15849 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16015 0.16041 Eigenvalues --- 0.16078 0.16200 0.16272 0.16828 0.17065 Eigenvalues --- 0.17885 0.18421 0.20656 0.21513 0.22018 Eigenvalues --- 0.22495 0.22812 0.23336 0.23905 0.24095 Eigenvalues --- 0.24246 0.24531 0.24714 0.25000 0.25009 Eigenvalues --- 0.25086 0.25943 0.26595 0.26803 0.27262 Eigenvalues --- 0.28331 0.29177 0.29489 0.31102 0.31542 Eigenvalues --- 0.32517 0.33386 0.33908 0.34407 0.34507 Eigenvalues --- 0.34536 0.34580 0.34826 0.35378 0.35410 Eigenvalues --- 0.35415 0.35479 0.35495 0.35556 0.35586 Eigenvalues --- 0.35700 0.35961 0.35995 0.36191 0.36592 Eigenvalues --- 0.37240 0.41293 0.42296 0.42624 0.42825 Eigenvalues --- 0.43150 0.44364 0.45272 0.45807 0.46372 Eigenvalues --- 0.46814 0.47210 0.47665 0.47705 0.48029 Eigenvalues --- 0.48668 0.49229 0.50661 0.51333 0.52822 Eigenvalues --- 0.53380 0.55359 0.56394 0.57741 0.61683 Eigenvalues --- 0.63880 0.66512 1.27038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.73603564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34154 0.65846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61784 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95563 0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 0.00000 -0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 -0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 -0.00000 -0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 -0.00000 0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 -0.00000 0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 0.00000 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 -0.00000 0.00000 -0.00000 2.12404 A51 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 -0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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-3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 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 0.000007 0.000004 NO Predicted change in Energy=-3.375618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701212 2.561144 2 9 0 -3.564278 -1.136574 1.728023 3 9 0 -6.998691 -1.092978 -1.444100 4 8 0 -0.864835 0.296957 -1.249636 5 7 0 -2.136049 2.031915 0.742866 6 7 0 1.551063 -1.019854 0.226880 7 7 0 -1.834025 2.740211 -0.365467 8 7 0 -3.515875 3.729753 0.760045 9 7 0 8.659871 0.910495 -1.678171 10 6 0 -1.554996 -0.206804 -0.135047 11 6 0 -0.884037 -1.559992 0.254999 12 6 0 -1.434380 0.798748 1.032778 13 6 0 -3.029967 -0.450539 -0.476200 14 6 0 -0.801511 -2.504254 -0.945466 15 6 0 0.479776 -1.381605 0.865119 16 6 0 -3.962329 -0.899207 0.459705 17 6 0 -3.507834 -0.231880 -1.769788 18 6 0 2.651018 -0.965463 1.052712 19 6 0 -5.296966 -1.122640 0.166470 20 6 0 -4.838910 -0.442207 -2.115270 21 6 0 -3.140307 2.632351 1.397655 22 6 0 2.402194 -1.304133 2.359769 23 6 0 -5.712390 -0.884579 -1.134760 24 6 0 3.947897 -0.566654 0.487967 25 6 0 -2.691361 3.746109 -0.312035 26 6 0 5.110703 -0.517364 1.271340 27 6 0 4.034036 -0.224403 -0.869258 28 6 0 6.322853 -0.138519 0.720279 29 6 0 5.241327 0.155957 -1.432145 30 6 0 6.395165 0.201094 -0.638454 31 6 0 7.643597 0.592182 -1.211638 32 1 0 -1.525259 -2.012114 1.017885 33 1 0 -0.377251 1.029863 1.187215 34 1 0 -1.850617 0.392105 1.954392 35 1 0 -0.146625 -2.086541 -1.711579 36 1 0 -1.792507 -2.664847 -1.377637 37 1 0 -0.401223 -3.472197 -0.633132 38 1 0 -1.066729 1.250800 -1.305400 39 1 0 -2.801718 0.106043 -2.519867 40 1 0 -5.983992 -1.469844 0.928893 41 1 0 -5.197439 -0.269343 -3.123683 42 1 0 -3.552976 2.246154 2.319371 43 1 0 3.084808 -1.343914 3.196546 44 1 0 -2.712775 4.514248 -1.073004 45 1 0 5.075767 -0.777957 2.323892 46 1 0 3.135984 -0.261172 -1.475365 47 1 0 7.215826 -0.104265 1.335101 48 1 0 5.296906 0.418882 -2.483173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596143 4.267137 6.292371 0.000000 5 N 5.057217 3.612436 6.180054 2.931916 0.000000 6 N 2.560017 5.332332 8.711821 3.122603 4.813973 7 N 5.913702 4.733492 6.521547 2.773189 1.349557 8 N 7.137410 4.961901 6.344053 4.780263 2.187891 9 N 9.346041 12.853889 15.787947 9.554062 11.120742 10 C 3.849511 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655145 2.960626 6.377705 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906508 14 C 3.917961 4.080560 6.375373 2.818388 5.020786 15 C 1.747005 4.142344 7.832195 3.016245 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465106 17 C 6.249053 3.613356 3.610214 2.745118 3.649657 18 C 2.535363 6.254216 9.968311 4.388135 5.656527 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647115 21 C 5.939114 3.807058 6.069660 4.199999 1.340823 22 C 1.710497 6.002163 10.143503 5.124917 5.859970 23 C 7.489831 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635137 11.128239 5.189169 6.620569 25 C 7.055207 5.363247 6.576582 4.013968 2.087977 26 C 4.698414 8.709034 12.423461 6.536473 7.700229 27 C 4.972847 8.081603 11.081785 4.941198 6.764604 28 C 6.072905 9.988344 13.529933 7.465458 8.732945 29 C 6.289797 9.444362 12.303578 6.110515 7.916791 30 C 6.761410 10.323762 13.480322 7.286311 8.834114 31 C 8.185730 11.715232 14.740774 8.513637 10.076428 32 H 2.767327 2.329906 6.071626 3.302971 4.099130 33 H 3.258623 3.891409 7.434632 2.590971 2.072420 34 H 3.393633 2.307539 6.344911 3.353597 2.058699 35 H 4.382894 4.941017 6.928891 2.531853 5.190741 36 H 4.786468 3.888433 5.438708 3.106323 5.164700 37 H 3.829702 4.586404 7.060095 3.847277 5.932811 38 H 5.193017 4.597712 6.379711 0.976569 2.439053 39 H 6.457725 4.491120 4.495499 2.324102 3.846755 40 H 6.933488 2.569960 2.608207 5.837238 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442251 42 H 5.844776 3.434046 6.098071 4.874760 2.130481 43 H 2.445334 6.812480 11.102951 6.169332 6.683870 44 H 7.989639 6.364166 7.067374 4.607779 3.129213 45 H 4.428912 8.667989 12.652650 7.015432 7.899703 46 H 4.904784 7.478069 10.168801 4.045863 6.162234 47 H 6.771399 10.836544 14.517370 8.493464 9.611014 48 H 7.113952 9.933488 12.431698 6.285183 8.261842 6 7 8 9 10 6 N 0.000000 7 N 5.093897 0.000000 8 N 6.965406 2.252685 0.000000 9 N 7.608589 10.732796 12.733495 0.000000 10 C 3.231043 2.969149 4.488064 10.391010 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587430 2.425713 3.605245 10.452542 1.545800 13 C 4.669505 3.409315 4.386257 11.830024 1.533406 14 C 3.018683 5.376513 7.009948 10.085392 2.550058 15 C 1.298410 4.884402 6.488624 8.867694 2.553583 16 C 5.519625 4.296040 4.660128 12.929249 2.574570 17 C 5.495455 3.688779 4.700496 12.221558 2.546878 18 C 1.376538 5.988227 7.756370 6.861724 4.435864 19 C 6.849067 5.215031 5.202916 14.224263 3.864196 20 C 6.830161 4.713697 5.236708 13.573428 3.841978 21 C 6.059560 2.196954 1.323589 12.315426 3.594884 22 C 2.313969 6.459813 7.932381 7.769688 4.804955 23 C 7.391219 5.364013 5.450415 14.494119 4.329288 24 C 2.453236 6.715231 8.616323 5.392293 5.549727 25 C 6.403358 1.322766 1.352570 11.779537 4.116815 26 C 3.743585 7.843479 9.628980 4.830630 6.819524 27 C 2.828324 6.593700 8.677046 4.831220 5.637078 28 C 4.877517 8.717832 10.571929 3.509223 7.924440 29 C 4.213424 7.607678 9.709083 3.509459 6.928496 30 C 5.069994 8.616333 10.613008 2.590976 7.976519 31 C 6.464284 9.754760 11.758644 1.162664 9.295781 32 H 3.327766 4.959193 6.082603 10.933766 2.142261 33 H 2.973546 2.730990 4.162071 9.481259 2.159816 34 H 4.068089 3.300852 3.916560 11.132592 2.193591 35 H 2.788833 5.287426 7.161707 9.302565 2.828846 36 H 4.057085 5.499169 6.959209 11.051045 2.764492 37 H 3.250389 6.381112 7.969322 10.119463 3.498868 38 H 3.789008 1.921084 4.050875 9.739688 1.932029 39 H 5.268678 3.537897 4.939546 11.520574 2.709161 40 H 7.581053 6.051625 5.758118 15.063383 4.726865 41 H 7.571778 5.289397 5.822694 13.982366 4.712032 42 H 6.410659 3.226026 2.152659 12.919674 4.004135 43 H 3.358020 7.318670 8.674540 7.741224 5.824114 44 H 7.106075 2.102384 2.149528 11.945306 4.950611 45 H 4.108468 8.207032 9.827582 5.631446 7.095041 46 H 2.446468 5.911105 8.072903 5.650422 4.879005 47 H 5.844313 9.637571 11.410512 3.492106 8.893771 48 H 4.842075 7.792523 9.957180 3.492742 7.270057 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813326 4.486576 17 C 3.570429 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450091 5.905617 4.275576 2.218706 19 C 4.435433 4.400204 2.450312 4.832637 5.824596 20 C 4.744328 4.800105 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609393 6.111047 5.431431 22 C 3.910861 4.571905 6.187060 4.756953 2.436324 23 C 5.069577 5.082636 2.795977 5.174545 6.526061 24 C 4.938479 5.579430 7.045118 5.325965 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142902 26 C 6.169029 6.680357 8.326396 6.619383 4.728362 27 C 5.218735 5.879469 7.078543 5.346592 4.120673 28 C 7.360457 7.819897 9.434202 7.689472 5.975600 29 C 6.581110 7.145214 8.348411 6.620383 5.505805 30 C 7.542311 8.028199 9.449025 7.694499 6.305355 31 C 8.916469 9.353595 10.749563 8.998812 7.715510 32 H 1.094338 2.812370 2.633430 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149495 2.579422 34 H 2.762770 1.089947 2.829963 4.230685 3.124627 35 H 2.165285 4.185057 3.537842 1.091004 2.743845 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869204 2.130366 3.645986 4.943625 40 H 5.145075 5.084906 3.426300 5.607257 6.464684 41 H 5.629095 5.707679 3.426358 5.391070 7.026979 42 H 5.086415 2.870324 3.919300 6.387183 5.615922 43 H 4.944806 5.449399 7.188717 5.797079 3.496164 44 H 6.481071 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821655 8.581995 6.943428 4.859582 46 H 4.565266 5.320003 6.249251 4.562463 3.713310 47 H 8.300213 8.702465 10.410427 8.674021 6.872180 48 H 7.043975 7.603711 8.609335 6.935413 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814405 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745313 4.286210 6.826617 4.501883 4.967777 22 C 6.654425 7.289129 1.372956 8.007532 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917264 7.797273 1.469653 9.267145 9.165168 25 C 4.877490 4.314635 7.252755 5.542821 5.040399 26 C 9.117262 9.143803 2.509709 10.483638 10.510451 27 C 8.134087 7.595448 2.481104 9.431181 8.962654 28 C 10.316566 10.141576 3.778455 11.674562 11.520309 29 C 9.455144 8.764259 3.760558 10.735269 10.121049 30 C 10.473505 9.976812 4.270777 11.794325 11.348977 31 C 11.820117 11.195760 5.699069 13.126233 12.557846 32 H 2.736683 3.856288 4.305575 3.967600 4.823023 33 H 4.135622 4.487362 3.629026 5.466149 5.742805 34 H 2.891523 4.123742 4.787560 4.167546 5.117434 35 H 4.547949 3.839386 4.089612 5.566165 4.988421 36 H 3.346855 3.002575 5.342229 4.128426 3.842499 37 H 4.527257 4.630624 4.294410 5.488906 5.574105 38 H 4.015299 2.893612 4.928910 5.068977 4.213255 39 H 3.351925 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650614 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676850 4.781623 7.099891 4.361795 5.342935 43 H 7.572991 8.328507 2.219779 8.915405 9.581950 44 H 5.763340 4.862444 7.957147 6.323674 5.493016 45 H 9.229142 9.525472 2.744169 10.600324 10.868289 46 H 7.384960 6.650403 2.668781 8.634373 8.002574 47 H 11.240526 11.164834 4.653910 12.608440 12.543362 48 H 9.804659 8.857532 4.628133 11.028465 10.178978 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039596 8.845012 0.000000 24 C 7.829675 2.537068 9.800789 0.000000 25 C 2.089270 7.654266 5.589881 7.957366 0.000000 26 C 8.832657 3.023194 11.093399 1.402932 9.030862 27 C 8.048053 3.775624 9.772367 1.402361 7.829842 28 C 9.883722 4.406603 12.200199 2.424394 9.869755 29 C 9.186517 4.956929 11.007046 2.425275 8.779030 30 C 10.048979 5.215253 12.166261 2.801318 9.759028 31 C 11.281104 6.619915 13.437602 4.229629 10.842873 32 H 4.931902 4.210318 4.841207 5.685561 6.023754 33 H 3.201052 3.814149 6.125387 4.663123 3.870510 34 H 2.644231 4.596516 5.107453 6.057424 4.134354 35 H 6.395109 4.866674 5.723214 4.890109 6.515689 36 H 6.130181 5.780594 4.312056 6.390237 6.560777 37 H 6.992295 4.638654 5.929241 5.349195 7.579695 38 H 3.676264 5.656375 5.115773 5.627235 3.138912 39 H 4.673741 7.271873 3.372220 7.420033 4.258730 40 H 5.013410 8.508994 2.162167 9.982614 6.291859 41 H 5.752748 9.428333 2.144646 9.837153 5.505419 42 H 1.081205 6.933270 5.137663 8.217605 3.149054 43 H 7.602549 1.080620 9.816409 2.947109 8.460650 44 H 3.135041 8.473512 6.176475 8.521547 1.081467 45 H 8.943824 2.725094 11.329518 2.165031 9.367153 46 H 7.484554 4.041592 8.876844 2.146438 7.167258 47 H 10.711792 5.065638 13.185139 3.407463 10.755965 48 H 9.547086 5.899341 11.167893 3.408633 8.921698 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702510 5.026104 6.817224 6.260445 7.062970 34 H 7.053628 6.556083 8.283128 7.862573 8.645938 35 H 6.244967 4.653492 7.180729 5.842679 7.012837 36 H 7.699550 6.337415 8.754579 7.578570 8.706204 37 H 6.537536 5.502313 7.626161 6.755760 7.725541 38 H 6.922908 5.327687 7.787137 6.403617 7.564824 39 H 8.795924 7.039974 9.685874 8.116415 9.387833 40 H 11.140769 10.254041 12.380403 11.585573 12.589366 41 H 11.208725 9.502873 12.145381 10.583478 11.865333 42 H 9.153947 8.592658 10.284735 9.786857 10.578115 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592699 8.247169 10.320207 9.076972 10.086957 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383321 3.255797 0.000000 34 H 10.010189 2.600610 1.779354 0.000000 35 H 8.253064 3.058782 4.262414 4.742006 0.000000 36 H 9.983780 2.497200 4.715114 4.522250 1.776199 37 H 9.031776 2.474098 4.856211 4.871228 1.774236 38 H 8.735694 4.031688 2.595636 3.460936 3.485601 39 H 10.538140 4.316437 4.524814 4.583167 3.536986 40 H 13.947939 4.492468 6.144168 4.647934 6.436401 41 H 13.011162 5.802994 6.595907 6.117645 5.550403 42 H 11.856092 4.892683 3.584184 2.543371 6.828180 43 H 6.630469 5.142545 4.653824 5.377278 5.923119 44 H 11.075029 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856249 7.034228 6.728357 46 H 4.595253 5.568597 4.593356 6.087379 3.763414 47 H 2.674679 8.952491 7.678733 9.101115 8.210808 48 H 2.674657 8.044196 6.785360 8.413072 6.041898 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982996 4.816798 0.000000 39 H 3.162440 4.703823 2.407402 0.000000 40 H 4.931192 6.133242 6.047598 4.950175 0.000000 41 H 4.514496 6.282102 4.762326 2.498997 4.299214 42 H 6.394142 7.165917 4.506786 5.344408 4.653161 43 H 6.815879 5.598967 6.650963 8.332522 9.348862 44 H 7.244246 8.325868 3.662454 4.640431 7.107588 45 H 8.027132 6.782355 7.417403 9.289683 11.168840 46 H 5.484270 4.850966 4.469647 6.040044 9.508696 47 H 9.750159 8.557824 8.798248 10.735744 13.276483 48 H 7.809697 7.143656 6.524959 8.104747 11.936002 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473567 7.597250 0.000000 44 H 5.767285 4.166342 9.282192 0.000000 45 H 11.639309 9.143330 2.246274 10.010381 0.000000 46 H 8.494878 8.088813 4.796008 7.561383 4.296996 47 H 13.190798 11.066181 4.697555 11.211902 2.451821 48 H 10.536374 10.233464 6.345079 9.105800 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760342 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862309577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2308 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3349 1630. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000002912 -0.000001915 2 9 0.000000284 -0.000002223 -0.000000726 3 9 -0.000000207 0.000001153 -0.000000214 4 8 -0.000000204 0.000001364 0.000000586 5 7 -0.000000042 -0.000001055 0.000002788 6 7 0.000000083 -0.000000164 -0.000001228 7 7 -0.000000249 0.000000211 0.000003513 8 7 -0.000000111 -0.000001129 0.000004817 9 7 -0.000000308 0.000002467 -0.000000011 10 6 -0.000000114 -0.000000014 0.000000105 11 6 0.000000101 -0.000000340 -0.000001542 12 6 0.000000090 -0.000001303 0.000001212 13 6 -0.000000141 0.000000298 -0.000000035 14 6 0.000000026 0.000001015 -0.000002630 15 6 0.000000240 -0.000000980 -0.000001582 16 6 0.000000254 -0.000000746 -0.000000515 17 6 -0.000000106 0.000001745 0.000000494 18 6 0.000000193 -0.000001041 -0.000001396 19 6 0.000000127 -0.000000572 -0.000000376 20 6 -0.000000187 0.000002103 0.000000188 21 6 0.000000070 -0.000001816 0.000003471 22 6 0.000000411 -0.000002558 -0.000001697 23 6 -0.000000131 0.000000879 -0.000000094 24 6 0.000000086 -0.000000316 -0.000001102 25 6 -0.000000375 0.000000255 0.000004749 26 6 0.000000204 -0.000001135 -0.000001174 27 6 -0.000000121 0.000001226 -0.000000659 28 6 0.000000114 -0.000000429 -0.000000873 29 6 -0.000000260 0.000001956 -0.000000442 30 6 -0.000000133 0.000001121 -0.000000492 31 6 -0.000000117 0.000001892 -0.000000300 32 1 0.000000289 -0.000001278 -0.000001996 33 1 0.000000084 -0.000001391 0.000001338 34 1 0.000000253 -0.000002352 0.000000779 35 1 -0.000000097 0.000001915 -0.000002255 36 1 0.000000002 0.000001429 -0.000002689 37 1 0.000000147 0.000000664 -0.000003803 38 1 -0.000000250 0.000001398 0.000001656 39 1 -0.000000384 0.000002657 0.000000602 40 1 0.000000199 -0.000001478 -0.000000759 41 1 -0.000000429 0.000003196 0.000000480 42 1 0.000000173 -0.000002901 0.000003147 43 1 0.000000518 -0.000003463 -0.000001841 44 1 -0.000000445 0.000001017 0.000005622 45 1 0.000000363 -0.000002337 -0.000001461 46 1 -0.000000176 0.000001865 -0.000000612 47 1 0.000000186 -0.000001060 -0.000000989 48 1 -0.000000358 0.000003167 -0.000000140 ------------------------------------------------------------------- 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 0.000000149 RMS 0.000000024 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 74 150 DE= 2.68D-11 DEPred=-3.38D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00223 0.00302 0.00355 0.00464 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01542 Eigenvalues --- 0.01648 0.01797 0.01918 0.01965 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02935 0.03250 0.03831 0.04820 Eigenvalues --- 0.04935 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05735 0.05923 0.06490 0.06755 0.07278 Eigenvalues --- 0.07450 0.08198 0.09213 0.09293 0.12307 Eigenvalues --- 0.12858 0.14605 0.15076 0.15857 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16038 Eigenvalues --- 0.16079 0.16203 0.16272 0.16835 0.17073 Eigenvalues --- 0.17889 0.18421 0.20651 0.21514 0.22020 Eigenvalues --- 0.22494 0.22811 0.23336 0.23909 0.24088 Eigenvalues --- 0.24242 0.24539 0.24719 0.25001 0.25010 Eigenvalues --- 0.25086 0.25942 0.26585 0.26804 0.27259 Eigenvalues --- 0.28329 0.29183 0.29483 0.31098 0.31541 Eigenvalues --- 0.32517 0.33390 0.33904 0.34409 0.34507 Eigenvalues --- 0.34535 0.34582 0.34826 0.35377 0.35413 Eigenvalues --- 0.35416 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35702 0.35961 0.35996 0.36198 0.36592 Eigenvalues --- 0.37307 0.41274 0.42294 0.42647 0.42834 Eigenvalues --- 0.43151 0.44418 0.45234 0.45804 0.46393 Eigenvalues --- 0.46817 0.47194 0.47667 0.47707 0.48025 Eigenvalues --- 0.48705 0.49253 0.50675 0.51362 0.52816 Eigenvalues --- 0.53370 0.55334 0.56370 0.57748 0.61728 Eigenvalues --- 0.63882 0.66511 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.02929323D-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= 5.41159590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 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0.00000 -0.00044 D121 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000013 0.000004 NO Predicted change in Energy=-1.762495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701235 2.561136 2 9 0 -3.564275 -1.136565 1.728027 3 9 0 -6.998698 -1.092968 -1.444086 4 8 0 -0.864837 0.296949 -1.249645 5 7 0 -2.136039 2.031914 0.742861 6 7 0 1.551060 -1.019856 0.226877 7 7 0 -1.834021 2.740206 -0.365477 8 7 0 -3.515856 3.729758 0.760048 9 7 0 8.659866 0.910521 -1.678156 10 6 0 -1.554995 -0.206808 -0.135053 11 6 0 -0.884039 -1.559998 0.254993 12 6 0 -1.434371 0.798745 1.032771 13 6 0 -3.029968 -0.450539 -0.476200 14 6 0 -0.801516 -2.504259 -0.945473 15 6 0 0.479774 -1.381615 0.865113 16 6 0 -3.962329 -0.899201 0.459710 17 6 0 -3.507839 -0.231884 -1.769787 18 6 0 2.651015 -0.965471 1.052710 19 6 0 -5.296968 -1.122630 0.166480 20 6 0 -4.838916 -0.442207 -2.115265 21 6 0 -3.140288 2.632356 1.397657 22 6 0 2.402192 -1.304153 2.359764 23 6 0 -5.712395 -0.884572 -1.134750 24 6 0 3.947894 -0.566656 0.487968 25 6 0 -2.691351 3.746108 -0.312040 26 6 0 5.110696 -0.517352 1.271345 27 6 0 4.034037 -0.224410 -0.869258 28 6 0 6.322846 -0.138500 0.720288 29 6 0 5.241326 0.155956 -1.432142 30 6 0 6.395161 0.201107 -0.638446 31 6 0 7.643593 0.592202 -1.211627 32 1 0 -1.525262 -2.012118 1.017879 33 1 0 -0.377241 1.029857 1.187203 34 1 0 -1.850605 0.392105 1.954387 35 1 0 -0.146628 -2.086548 -1.711585 36 1 0 -1.792512 -2.664850 -1.377644 37 1 0 -0.401230 -3.472204 -0.633139 38 1 0 -1.066731 1.250792 -1.305411 39 1 0 -2.801724 0.106035 -2.519870 40 1 0 -5.983992 -1.469829 0.928906 41 1 0 -5.197448 -0.269345 -3.123677 42 1 0 -3.552950 2.246164 2.319378 43 1 0 3.084806 -1.343941 3.196539 44 1 0 -2.712769 4.514245 -1.073011 45 1 0 5.075757 -0.777939 2.323899 46 1 0 3.135987 -0.261189 -1.475369 47 1 0 7.215816 -0.104236 1.335114 48 1 0 5.296909 0.418876 -2.483171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057225 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711822 3.122604 4.813963 7 N 5.913713 4.733486 6.521542 2.773188 1.349557 8 N 7.137417 4.961898 6.344059 4.780266 2.187891 9 N 9.346041 12.853881 15.787951 9.554060 11.120719 10 C 3.849516 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655152 2.960624 6.377706 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906509 14 C 3.917957 4.080566 6.375377 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222210 1.350340 3.589083 3.734585 3.465104 17 C 6.249053 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968311 4.388138 5.656519 19 C 6.530154 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647118 21 C 5.939119 3.807057 6.069668 4.200001 1.340823 22 C 1.710497 6.002158 10.143501 5.124923 5.859971 23 C 7.489829 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635130 11.128240 5.189170 6.620556 25 C 7.055217 5.363242 6.576581 4.013970 2.087977 26 C 4.698414 8.709024 12.423459 6.536472 7.700208 27 C 4.972847 8.081599 11.081789 4.941201 6.764596 28 C 6.072904 9.988334 13.529932 7.465456 8.732922 29 C 6.289798 9.444357 12.303583 6.110517 7.916778 30 C 6.761410 10.323755 13.480324 7.286310 8.834095 31 C 8.185730 11.715224 14.740777 8.513636 10.076407 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258635 3.891408 7.434633 2.590970 2.072421 34 H 3.393637 2.307539 6.344913 3.353597 2.058699 35 H 4.382890 4.941022 6.928898 2.531851 5.190740 36 H 4.786464 3.888442 5.438714 3.106319 5.164701 37 H 3.829695 4.586410 7.060098 3.847275 5.932811 38 H 5.193028 4.597711 6.379709 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846759 40 H 6.933484 2.569960 2.608207 5.837237 5.206108 41 H 8.351487 5.192143 2.596899 4.754387 5.442254 42 H 5.844777 3.434047 6.098085 4.874763 2.130481 43 H 2.445334 6.812475 11.102948 6.169340 6.683873 44 H 7.989651 6.364160 7.067370 4.607780 3.129213 45 H 4.428912 8.667976 12.652645 7.015430 7.899680 46 H 4.904784 7.478070 10.168809 4.045870 6.162233 47 H 6.771398 10.836532 14.517367 8.493461 9.610987 48 H 7.113952 9.933486 12.431706 6.285186 8.261832 6 7 8 9 10 6 N 0.000000 7 N 5.093891 0.000000 8 N 6.965396 2.252685 0.000000 9 N 7.608589 10.732778 12.733465 0.000000 10 C 3.231040 2.969148 4.488065 10.391005 0.000000 11 C 2.494444 4.447381 5.929845 10.046226 1.559949 12 C 3.587419 2.425714 3.605245 10.452523 1.545800 13 C 4.669504 3.409311 4.386260 11.830022 1.533406 14 C 3.018687 5.376512 7.009951 10.085400 2.550058 15 C 1.298410 4.884404 6.488623 8.867695 2.553583 16 C 5.519623 4.296035 4.660130 12.929245 2.574570 17 C 5.495456 3.688777 4.700504 12.221560 2.546877 18 C 1.376538 5.988225 7.756360 6.861724 4.435862 19 C 6.849066 5.215025 5.202918 14.224261 3.864196 20 C 6.830162 4.713694 5.236717 13.573433 3.841978 21 C 6.059549 2.196954 1.323589 12.315396 3.594886 22 C 2.313969 6.459820 7.932379 7.769688 4.804957 23 C 7.391219 5.364008 5.450421 14.494121 4.329288 24 C 2.453237 6.715224 8.616308 5.392293 5.549724 25 C 6.403351 1.322766 1.352570 11.779515 4.116816 26 C 3.743585 7.843466 9.628954 4.830630 6.819518 27 C 2.828324 6.593697 8.677036 4.831220 5.637077 28 C 4.877518 8.717815 10.571899 3.509222 7.924434 29 C 4.213424 7.607671 9.709068 3.509459 6.928494 30 C 5.069994 8.616320 10.612983 2.590976 7.976514 31 C 6.464284 9.754745 11.758616 1.162664 9.295776 32 H 3.327767 4.959192 6.082605 10.933767 2.142261 33 H 2.973532 2.730992 4.162071 9.481235 2.159816 34 H 4.068077 3.300852 3.916559 11.132570 2.193591 35 H 2.788837 5.287424 7.161709 9.302574 2.828847 36 H 4.057088 5.499166 6.959213 11.051054 2.764492 37 H 3.250396 6.381110 7.969324 10.119476 3.498868 38 H 3.789008 1.921084 4.050877 9.739682 1.932029 39 H 5.268679 3.537897 4.939556 11.520578 2.709161 40 H 7.581051 6.051619 5.758118 15.063380 4.726864 41 H 7.571779 5.289395 5.822705 13.982373 4.712032 42 H 6.410645 3.226026 2.152659 12.919640 4.004139 43 H 3.358020 7.318680 8.674541 7.741224 5.824117 44 H 7.106070 2.102384 2.149528 11.945286 4.950611 45 H 4.108468 8.207016 9.827551 5.631446 7.095034 46 H 2.446469 5.911109 8.072903 5.650422 4.879008 47 H 5.844314 9.637551 11.410477 3.492106 8.893764 48 H 4.842075 7.792519 9.957169 3.492742 7.270057 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905616 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832642 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168760 21 C 4.896139 2.530894 3.609398 6.111050 5.431428 22 C 3.910861 4.571904 6.187060 4.756951 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938480 5.579418 7.045116 5.325970 3.582492 25 C 5.634063 3.474977 4.213485 6.560473 6.142903 26 C 6.169030 6.680339 8.326391 6.619390 4.728363 27 C 5.218736 5.879459 7.078545 5.346596 4.120673 28 C 7.360458 7.819878 9.434198 7.689480 5.975600 29 C 6.581111 7.145202 8.348412 6.620388 5.505805 30 C 7.542312 8.028182 9.449023 7.694506 6.305355 31 C 8.916470 9.353577 10.749561 8.998820 7.715510 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743845 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726980 3.781574 3.745986 39 H 3.762053 3.869206 2.130366 3.645983 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391070 7.026979 42 H 5.086417 2.870323 3.919308 6.387187 5.615917 43 H 4.944806 5.449400 7.188717 5.797077 3.496164 44 H 6.481071 4.457977 5.010577 7.275202 6.979242 45 H 6.356977 6.821635 8.581988 6.943436 4.859582 46 H 4.565267 5.320000 6.249256 4.562464 3.713310 47 H 8.300214 8.702443 10.410422 8.674030 6.872180 48 H 7.043976 7.603701 8.609338 6.935418 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814406 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745317 4.286219 6.826606 4.501888 4.967786 22 C 6.654422 7.289130 1.372956 8.007529 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917261 7.797274 1.469653 9.267143 9.165170 25 C 4.877487 4.314637 7.252751 5.542818 5.040401 26 C 9.117255 9.143802 2.509709 10.483633 10.510450 27 C 8.134087 7.595452 2.481104 9.431182 8.962659 28 C 10.316559 10.141576 3.778455 11.674557 11.520310 29 C 9.455144 8.764264 3.760558 10.735270 10.121055 30 C 10.473501 9.976814 4.270777 11.794323 11.348980 31 C 11.820113 11.195762 5.699069 13.126231 12.557850 32 H 2.736683 3.856284 4.305575 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466150 5.742805 34 H 2.891524 4.123744 4.787548 4.167548 5.117436 35 H 4.547954 3.839389 4.089614 5.566172 4.988425 36 H 3.346863 3.002574 5.342232 4.128434 3.842500 37 H 4.527261 4.630623 4.294414 5.488911 5.574105 38 H 4.015297 2.893611 4.928913 5.068975 4.213253 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676857 4.781635 7.099876 4.361805 5.342949 43 H 7.572988 8.328508 2.219779 8.915401 9.581950 44 H 5.763335 4.862445 7.957145 6.323669 5.493015 45 H 9.229134 9.525469 2.744169 10.600316 10.868286 46 H 7.384963 6.650411 2.668781 8.634377 8.002582 47 H 11.240517 11.164832 4.653910 12.608433 12.543361 48 H 9.804660 8.857538 4.628133 11.028468 10.178987 21 22 23 24 25 21 C 0.000000 22 C 6.865919 0.000000 23 C 5.039604 8.845010 0.000000 24 C 7.829657 2.537068 9.800789 0.000000 25 C 2.089270 7.654270 5.589880 7.957356 0.000000 26 C 8.832629 3.023194 11.093396 1.402932 9.030843 27 C 8.048040 3.775625 9.772371 1.402361 7.829837 28 C 9.883692 4.406603 12.200197 2.424394 9.869733 29 C 9.186500 4.956929 11.007051 2.425275 8.779020 30 C 10.048954 5.215253 12.166262 2.801318 9.759010 31 C 11.281076 6.619915 13.437603 4.229629 10.842852 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201050 3.814151 6.125388 4.663107 3.870511 34 H 2.644231 4.596510 5.107455 6.057408 4.134354 35 H 6.395111 4.866673 5.723220 4.890114 6.515690 36 H 6.130187 5.780593 4.312061 6.390241 6.560777 37 H 6.992298 4.638651 5.929244 5.349203 7.579696 38 H 3.676266 5.656383 5.115770 5.627236 3.138914 39 H 4.673751 7.271877 3.372220 7.420036 4.258735 40 H 5.013413 8.508989 2.162167 9.982610 6.291854 41 H 5.752759 9.428333 2.144646 9.837156 5.505423 42 H 1.081205 6.933260 5.137676 8.217583 3.149055 43 H 7.602547 1.080620 9.816407 2.947109 8.460657 44 H 3.135041 8.473519 6.176471 8.521540 1.081467 45 H 8.943792 2.725093 11.329512 2.165031 9.367131 46 H 7.484551 4.041592 8.876851 2.146438 7.167261 47 H 10.711757 5.065637 13.185135 3.407463 10.755939 48 H 9.547073 5.899341 11.167900 3.408633 8.921691 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137018 8.074144 7.515975 8.388974 33 H 5.702489 5.026091 6.817201 6.260429 7.062949 34 H 7.053606 6.556071 8.283106 7.862559 8.645919 35 H 6.244974 4.653496 7.180737 5.842685 7.012845 36 H 7.699556 6.337418 8.754587 7.578575 8.706211 37 H 6.537548 5.502318 7.626175 6.755768 7.725553 38 H 6.922904 5.327690 7.787132 6.403617 7.564820 39 H 8.795925 7.039981 9.685876 8.116422 9.387837 40 H 11.140762 10.254041 12.380397 11.585573 12.589363 41 H 11.208726 9.502880 12.145384 10.583486 11.865339 42 H 9.153914 8.592642 10.284700 9.786837 10.578086 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592683 8.247167 10.320189 9.076965 10.086942 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383299 3.255800 0.000000 34 H 10.010168 2.600612 1.779354 0.000000 35 H 8.253072 3.058782 4.262409 4.742005 0.000000 36 H 9.983788 2.497201 4.715112 4.522253 1.776199 37 H 9.031789 2.474098 4.856210 4.871228 1.774236 38 H 8.735689 4.031688 2.595637 3.460937 3.485600 39 H 10.538145 4.316433 4.524815 4.583169 3.536987 40 H 13.947936 4.492468 6.144169 4.647935 6.436409 41 H 13.011169 5.802990 6.595908 6.117647 5.550406 42 H 11.856060 4.892686 3.584181 2.543370 6.828183 43 H 6.630468 5.142544 4.653829 5.377274 5.923117 44 H 11.075011 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841224 5.856226 7.034204 6.728365 46 H 4.595253 5.568598 4.593349 6.087373 3.763415 47 H 2.674679 8.952491 7.678708 9.101090 8.210817 48 H 2.674657 8.044197 6.785345 8.413060 6.041903 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162434 4.703819 2.407401 0.000000 40 H 4.931202 6.133248 6.047596 4.950175 0.000000 41 H 4.514495 6.282101 4.762324 2.498997 4.299214 42 H 6.394151 7.165921 4.506789 5.344419 4.653169 43 H 6.815877 5.598963 6.650974 8.332526 9.348856 44 H 7.244244 8.325868 3.662455 4.640434 7.107582 45 H 8.027139 6.782368 7.417398 9.289683 11.168830 46 H 5.484271 4.850966 4.469654 6.040053 9.508699 47 H 9.750167 8.557839 8.798241 10.735744 13.276475 48 H 7.809702 7.143662 6.524960 8.104755 11.936004 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473568 7.597241 0.000000 44 H 5.767286 4.166342 9.282203 0.000000 45 H 11.639308 9.143292 2.246273 10.010362 0.000000 46 H 8.494888 8.088807 4.796008 7.561389 4.296996 47 H 13.190799 11.066141 4.697554 11.211879 2.451821 48 H 10.536385 10.233448 6.345079 9.105796 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863775141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3408 488. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1281 572. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000002889 -0.000001907 2 9 0.000000288 -0.000002229 -0.000000754 3 9 -0.000000187 0.000001146 -0.000000211 4 8 -0.000000146 0.000001340 0.000000557 5 7 -0.000000101 -0.000001019 0.000002768 6 7 0.000000133 -0.000000229 -0.000001230 7 7 -0.000000109 0.000000276 0.000003420 8 7 -0.000000116 -0.000001203 0.000004808 9 7 -0.000000282 0.000002465 -0.000000039 10 6 -0.000000094 0.000000034 0.000000059 11 6 0.000000128 -0.000000393 -0.000001538 12 6 0.000000103 -0.000001286 0.000001159 13 6 -0.000000135 0.000000316 -0.000000048 14 6 0.000000023 0.000000998 -0.000002658 15 6 0.000000246 -0.000000942 -0.000001550 16 6 0.000000220 -0.000000784 -0.000000380 17 6 -0.000000155 0.000001761 0.000000423 18 6 0.000000152 -0.000001029 -0.000001426 19 6 0.000000139 -0.000000582 -0.000000366 20 6 -0.000000234 0.000002093 0.000000213 21 6 -0.000000025 -0.000001750 0.000003501 22 6 0.000000440 -0.000002535 -0.000001703 23 6 -0.000000091 0.000000905 -0.000000166 24 6 0.000000108 -0.000000310 -0.000001053 25 6 -0.000000388 0.000000185 0.000004855 26 6 0.000000173 -0.000001140 -0.000001181 27 6 -0.000000097 0.000001252 -0.000000697 28 6 0.000000099 -0.000000442 -0.000000887 29 6 -0.000000213 0.000001962 -0.000000409 30 6 -0.000000099 0.000001132 -0.000000578 31 6 -0.000000237 0.000001861 -0.000000218 32 1 0.000000277 -0.000001287 -0.000001982 33 1 0.000000099 -0.000001398 0.000001339 34 1 0.000000224 -0.000002378 0.000000825 35 1 -0.000000096 0.000001922 -0.000002249 36 1 -0.000000001 0.000001437 -0.000002682 37 1 0.000000137 0.000000680 -0.000003796 38 1 -0.000000266 0.000001405 0.000001688 39 1 -0.000000372 0.000002672 0.000000611 40 1 0.000000201 -0.000001489 -0.000000760 41 1 -0.000000426 0.000003197 0.000000502 42 1 0.000000155 -0.000002903 0.000003135 43 1 0.000000521 -0.000003461 -0.000001830 44 1 -0.000000426 0.000001010 0.000005625 45 1 0.000000372 -0.000002348 -0.000001472 46 1 -0.000000180 0.000001889 -0.000000605 47 1 0.000000195 -0.000001085 -0.000000988 48 1 -0.000000368 0.000003172 -0.000000125 ------------------------------------------------------------------- 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 0.000000112 RMS 0.000000029 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 74 151 DE= 1.36D-11 DEPred=-1.76D-12 R=-7.74D+00 Trust test=-7.74D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00221 0.00313 0.00356 0.00467 Eigenvalues --- 0.00584 0.00994 0.01239 0.01482 0.01541 Eigenvalues --- 0.01650 0.01799 0.01921 0.01972 0.02072 Eigenvalues --- 0.02110 0.02135 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02937 0.03249 0.03831 0.04826 Eigenvalues --- 0.04935 0.05009 0.05458 0.05589 0.05639 Eigenvalues --- 0.05734 0.05922 0.06494 0.06754 0.07278 Eigenvalues --- 0.07452 0.08199 0.09213 0.09292 0.12309 Eigenvalues --- 0.12862 0.14605 0.15077 0.15848 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16013 0.16039 Eigenvalues --- 0.16079 0.16197 0.16272 0.16824 0.17068 Eigenvalues --- 0.17886 0.18422 0.20657 0.21513 0.22019 Eigenvalues --- 0.22495 0.22812 0.23336 0.23907 0.24086 Eigenvalues --- 0.24243 0.24536 0.24722 0.25002 0.25012 Eigenvalues --- 0.25086 0.25942 0.26587 0.26805 0.27261 Eigenvalues --- 0.28334 0.29162 0.29481 0.31091 0.31548 Eigenvalues --- 0.32517 0.33394 0.33900 0.34409 0.34507 Eigenvalues --- 0.34535 0.34582 0.34826 0.35378 0.35412 Eigenvalues --- 0.35415 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35705 0.35961 0.35995 0.36196 0.36593 Eigenvalues --- 0.37282 0.41277 0.42294 0.42650 0.42843 Eigenvalues --- 0.43152 0.44401 0.45233 0.45803 0.46394 Eigenvalues --- 0.46815 0.47184 0.47668 0.47707 0.48018 Eigenvalues --- 0.48705 0.49259 0.50651 0.51316 0.52814 Eigenvalues --- 0.53364 0.55288 0.56360 0.57738 0.61722 Eigenvalues --- 0.63885 0.66465 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.86755905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08193 0.91807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 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0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D87 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D88 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00192 D89 -3.11938 0.00000 0.00001 0.00000 0.00002 -3.11937 D90 0.02245 0.00000 0.00001 0.00000 0.00002 0.02247 D91 0.02102 0.00000 0.00001 0.00000 0.00002 0.02103 D92 -3.12033 0.00000 0.00001 0.00000 0.00002 -3.12032 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D102 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.736594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701228 2.561140 2 9 0 -3.564276 -1.136565 1.728027 3 9 0 -6.998696 -1.092972 -1.444090 4 8 0 -0.864836 0.296949 -1.249642 5 7 0 -2.136041 2.031915 0.742860 6 7 0 1.551061 -1.019855 0.226880 7 7 0 -1.834021 2.740207 -0.365478 8 7 0 -3.515860 3.729758 0.760042 9 7 0 8.659866 0.910518 -1.678160 10 6 0 -1.554995 -0.206807 -0.135051 11 6 0 -0.884039 -1.559996 0.254997 12 6 0 -1.434373 0.798747 1.032772 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801515 -2.504260 -0.945467 15 6 0 0.479774 -1.381612 0.865117 16 6 0 -3.962329 -0.899202 0.459709 17 6 0 -3.507837 -0.231885 -1.769788 18 6 0 2.651016 -0.965469 1.052712 19 6 0 -5.296968 -1.122632 0.166478 20 6 0 -4.838914 -0.442210 -2.115267 21 6 0 -3.140293 2.632357 1.397653 22 6 0 2.402193 -1.304147 2.359766 23 6 0 -5.712393 -0.884575 -1.134753 24 6 0 3.947895 -0.566655 0.487969 25 6 0 -2.691353 3.746108 -0.312043 26 6 0 5.110701 -0.517368 1.271341 27 6 0 4.034033 -0.224395 -0.869254 28 6 0 6.322850 -0.138518 0.720282 29 6 0 5.241322 0.155971 -1.432139 30 6 0 6.395161 0.201105 -0.638448 31 6 0 7.643592 0.592199 -1.211630 32 1 0 -1.525262 -2.012115 1.017884 33 1 0 -0.377243 1.029860 1.187205 34 1 0 -1.850608 0.392107 1.954388 35 1 0 -0.146628 -2.086549 -1.711581 36 1 0 -1.792511 -2.664852 -1.377638 37 1 0 -0.401228 -3.472204 -0.633132 38 1 0 -1.066729 1.250792 -1.305409 39 1 0 -2.801721 0.106033 -2.519869 40 1 0 -5.983992 -1.469831 0.928904 41 1 0 -5.197444 -0.269349 -3.123679 42 1 0 -3.552957 2.246164 2.319373 43 1 0 3.084807 -1.343932 3.196543 44 1 0 -2.712770 4.514244 -1.073016 45 1 0 5.075765 -0.777970 2.323892 46 1 0 3.135980 -0.261161 -1.475361 47 1 0 7.215824 -0.104266 1.335104 48 1 0 5.296901 0.418904 -2.483165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596149 4.267136 6.292371 0.000000 5 N 5.057225 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332329 8.711821 3.122603 4.813965 7 N 5.913712 4.733487 6.521544 2.773188 1.349557 8 N 7.137417 4.961898 6.344058 4.780265 2.187891 9 N 9.346041 12.853882 15.787948 9.554058 11.120722 10 C 3.849515 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655152 2.960624 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080565 6.375375 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302279 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613355 3.610214 2.745118 3.649659 18 C 2.535363 6.254213 9.968311 4.388137 5.656521 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647118 21 C 5.939119 3.807056 6.069667 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124922 5.859972 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635132 11.128239 5.189169 6.620559 25 C 7.055216 5.363242 6.576582 4.013969 2.087977 26 C 4.698414 8.709029 12.423460 6.536475 7.700221 27 C 4.972847 8.081597 11.081785 4.941195 6.764588 28 C 6.072905 9.988339 13.529933 7.465458 8.732933 29 C 6.289797 9.444356 12.303579 6.110511 7.916772 30 C 6.761410 10.323756 13.480322 7.286309 8.834097 31 C 8.185730 11.715226 14.740775 8.513634 10.076410 32 H 2.767326 2.329908 6.071624 3.302971 4.099131 33 H 3.258634 3.891408 7.434633 2.590970 2.072421 34 H 3.393637 2.307539 6.344913 3.353597 2.058699 35 H 4.382891 4.941021 6.928895 2.531852 5.190740 36 H 4.786464 3.888440 5.438711 3.106321 5.164701 37 H 3.829695 4.586409 7.060097 3.847276 5.932811 38 H 5.193026 4.597711 6.379709 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846759 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351487 5.192143 2.596899 4.754388 5.442254 42 H 5.844779 3.434046 6.098082 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169338 6.683873 44 H 7.989650 6.364161 7.067372 4.607780 3.129213 45 H 4.428912 8.667984 12.652649 7.015435 7.899700 46 H 4.904784 7.478065 10.168802 4.045857 6.162216 47 H 6.771399 10.836539 14.517370 8.493465 9.611004 48 H 7.113952 9.933482 12.431699 6.285177 8.261820 6 7 8 9 10 6 N 0.000000 7 N 5.093892 0.000000 8 N 6.965398 2.252685 0.000000 9 N 7.608589 10.732779 12.733469 0.000000 10 C 3.231041 2.969148 4.488065 10.391005 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587421 2.425714 3.605245 10.452526 1.545800 13 C 4.669504 3.409312 4.386259 11.830021 1.533405 14 C 3.018686 5.376512 7.009950 10.085398 2.550058 15 C 1.298410 4.884403 6.488623 8.867695 2.553583 16 C 5.519623 4.296036 4.660129 12.929245 2.574570 17 C 5.495455 3.688777 4.700502 12.221557 2.546877 18 C 1.376538 5.988226 7.756363 6.861724 4.435863 19 C 6.849066 5.215026 5.202917 14.224260 3.864196 20 C 6.830161 4.713695 5.236715 13.573429 3.841977 21 C 6.059551 2.196954 1.323589 12.315401 3.594885 22 C 2.313969 6.459819 7.932381 7.769688 4.804957 23 C 7.391219 5.364010 5.450420 14.494119 4.329288 24 C 2.453236 6.715225 8.616311 5.392293 5.549724 25 C 6.403352 1.322766 1.352570 11.779516 4.116815 26 C 3.743585 7.843477 9.628970 4.830630 6.819522 27 C 2.828324 6.593687 8.677028 4.831220 5.637073 28 C 4.877517 8.717825 10.571914 3.509222 7.924437 29 C 4.213424 7.607662 9.709060 3.509459 6.928490 30 C 5.069994 8.616321 10.612987 2.590976 7.976514 31 C 6.464284 9.754745 11.758620 1.162664 9.295775 32 H 3.327766 4.959192 6.082604 10.933767 2.142261 33 H 2.973535 2.730991 4.162071 9.481239 2.159816 34 H 4.068080 3.300852 3.916559 11.132574 2.193591 35 H 2.788837 5.287424 7.161708 9.302572 2.828847 36 H 4.057088 5.499168 6.959212 11.051052 2.764492 37 H 3.250394 6.381111 7.969323 10.119474 3.498868 38 H 3.789007 1.921084 4.050876 9.739681 1.932029 39 H 5.268678 3.537897 4.939554 11.520574 2.709161 40 H 7.581052 6.051620 5.758117 15.063380 4.726864 41 H 7.571778 5.289396 5.822703 13.982369 4.712032 42 H 6.410648 3.226026 2.152659 12.919646 4.004137 43 H 3.358020 7.318678 8.674542 7.741224 5.824117 44 H 7.106071 2.102384 2.149528 11.945287 4.950611 45 H 4.108468 8.207034 9.827576 5.631446 7.095041 46 H 2.446468 5.911088 8.072883 5.650422 4.878999 47 H 5.844313 9.637567 11.410498 3.492106 8.893769 48 H 4.842075 7.792502 9.957153 3.492742 7.270050 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450085 5.905616 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832640 5.824596 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609397 6.111049 5.431429 22 C 3.910861 4.571905 6.187061 4.756951 2.436324 23 C 5.069577 5.082637 2.795977 5.174547 6.526060 24 C 4.938479 5.579421 7.045116 5.325968 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680349 8.326394 6.619386 4.728362 27 C 5.218735 5.879454 7.078541 5.346598 4.120673 28 C 7.360458 7.819887 9.434200 7.689476 5.975600 29 C 6.581111 7.145198 8.348408 6.620389 5.505805 30 C 7.542312 8.028185 9.449022 7.694505 6.305355 31 C 8.916470 9.353580 10.749560 8.998818 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130366 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615918 43 H 4.944806 5.449401 7.188717 5.797077 3.496164 44 H 6.481070 4.457977 5.010577 7.275202 6.979241 45 H 6.356976 6.821651 8.581994 6.943429 4.859582 46 H 4.565267 5.319987 6.249248 4.562471 3.713310 47 H 8.300214 8.702456 10.410426 8.674024 6.872180 48 H 7.043976 7.603693 8.609331 6.935422 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286217 6.826609 4.501886 4.967784 22 C 6.654423 7.289130 1.372956 8.007530 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917261 7.797273 1.469653 9.267143 9.165169 25 C 4.877487 4.314637 7.252753 5.542818 5.040401 26 C 9.117259 9.143804 2.509709 10.483636 10.510451 27 C 8.134084 7.595447 2.481104 9.431179 8.962654 28 C 10.316562 10.141577 3.778455 11.674560 11.520310 29 C 9.455141 8.764258 3.760558 10.735267 10.121050 30 C 10.473501 9.976812 4.270777 11.794323 11.348977 31 C 11.820113 11.195759 5.699069 13.126230 12.557847 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629019 5.466150 5.742805 34 H 2.891524 4.123744 4.787552 4.167548 5.117436 35 H 4.547952 3.839387 4.089614 5.566169 4.988423 36 H 3.346860 3.002574 5.342231 4.128432 3.842499 37 H 4.527260 4.630623 4.294413 5.488909 5.574104 38 H 4.015298 2.893611 4.928913 5.068975 4.213253 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650612 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676855 4.781632 7.099880 4.361802 5.342946 43 H 7.572990 8.328508 2.219779 8.915403 9.581950 44 H 5.763336 4.862445 7.957146 6.323670 5.493016 45 H 9.229140 9.525473 2.744169 10.600321 10.868290 46 H 7.384957 6.650402 2.668780 8.634371 8.002574 47 H 11.240522 11.164835 4.653910 12.608438 12.543363 48 H 9.804655 8.857530 4.628133 11.028463 10.178979 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039602 8.845011 0.000000 24 C 7.829662 2.537068 9.800789 0.000000 25 C 2.089270 7.654270 5.589880 7.957358 0.000000 26 C 8.832645 3.023194 11.093398 1.402932 9.030857 27 C 8.048033 3.775624 9.772367 1.402361 7.829827 28 C 9.883706 4.406603 12.200199 2.424394 9.869745 29 C 9.186494 4.956929 11.007046 2.425275 8.779011 30 C 10.048958 5.215253 12.166260 2.801318 9.759012 31 C 11.281080 6.619915 13.437601 4.229629 10.842854 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814152 6.125388 4.663111 3.870511 34 H 2.644231 4.596513 5.107455 6.057412 4.134354 35 H 6.395110 4.866673 5.723217 4.890113 6.515690 36 H 6.130185 5.780592 4.312059 6.390240 6.560778 37 H 6.992297 4.638651 5.929243 5.349200 7.579696 38 H 3.676266 5.656382 5.115771 5.627235 3.138913 39 H 4.673748 7.271876 3.372220 7.420034 4.258734 40 H 5.013412 8.508991 2.162167 9.982611 6.291855 41 H 5.752757 9.428333 2.144646 9.837154 5.505423 42 H 1.081205 6.933265 5.137672 8.217589 3.149055 43 H 7.602549 1.080620 9.816408 2.947109 8.460656 44 H 3.135041 8.473519 6.176472 8.521541 1.081467 45 H 8.943816 2.725094 11.329517 2.165031 9.367153 46 H 7.484534 4.041592 8.876845 2.146438 7.167239 47 H 10.711777 5.065638 13.185138 3.407463 10.755958 48 H 9.547060 5.899341 11.167893 3.408633 8.921673 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074144 7.515975 8.388974 33 H 5.702501 5.026085 6.817212 6.260425 7.062953 34 H 7.053617 6.556068 8.283115 7.862557 8.645923 35 H 6.244970 4.653499 7.180733 5.842687 7.012843 36 H 7.699552 6.337420 8.754583 7.578576 8.706209 37 H 6.537540 5.502323 7.626167 6.755771 7.725550 38 H 6.922909 5.327681 7.787137 6.403609 7.564819 39 H 8.795926 7.039975 9.685876 8.116415 9.387834 40 H 11.140766 10.254039 12.380400 11.585571 12.589363 41 H 11.208727 9.502874 12.145383 10.583480 11.865335 42 H 9.153931 8.592637 10.284715 9.786833 10.578092 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592696 8.247155 10.320200 9.076954 10.086943 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383302 3.255799 0.000000 34 H 10.010172 2.600611 1.779354 0.000000 35 H 8.253070 3.058782 4.262410 4.742005 0.000000 36 H 9.983786 2.497200 4.715113 4.522253 1.776199 37 H 9.031786 2.474098 4.856210 4.871228 1.774236 38 H 8.735688 4.031688 2.595636 3.460937 3.485600 39 H 10.538141 4.316434 4.524815 4.583169 3.536986 40 H 13.947936 4.492468 6.144169 4.647935 6.436406 41 H 13.011165 5.802991 6.595908 6.117647 5.550404 42 H 11.856066 4.892685 3.584182 2.543370 6.828182 43 H 6.630469 5.142544 4.653828 5.377276 5.923118 44 H 11.075012 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856245 7.034220 6.728358 46 H 4.595253 5.568598 4.593335 6.087363 3.763423 47 H 2.674679 8.952491 7.678722 9.101103 8.210811 48 H 2.674657 8.044197 6.785337 8.413054 6.041907 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816798 0.000000 39 H 3.162436 4.703820 2.407402 0.000000 40 H 4.931199 6.133246 6.047596 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344416 4.653166 43 H 6.815877 5.598963 6.650971 8.332525 9.348859 44 H 7.244245 8.325868 3.662455 4.640434 7.107583 45 H 8.027133 6.782355 7.417408 9.289686 11.168836 46 H 5.484277 4.850977 4.469637 6.040043 9.508694 47 H 9.750162 8.557829 8.798249 10.735746 13.276479 48 H 7.809705 7.143670 6.524947 8.104746 11.936000 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473567 7.597245 0.000000 44 H 5.767286 4.166342 9.282201 0.000000 45 H 11.639310 9.143317 2.246274 10.010384 0.000000 46 H 8.494879 8.088792 4.796008 7.561366 4.296996 47 H 13.190800 11.066162 4.697555 11.211897 2.451821 48 H 10.536376 10.233437 6.345079 9.105776 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863938489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000440 -0.000002894 -0.000001938 2 9 0.000000308 -0.000002231 -0.000000708 3 9 -0.000000120 0.000001163 -0.000000188 4 8 -0.000000152 0.000001326 0.000000524 5 7 -0.000000082 -0.000000999 0.000002717 6 7 0.000000106 -0.000000201 -0.000001264 7 7 -0.000000166 0.000000257 0.000003429 8 7 -0.000000141 -0.000001127 0.000004838 9 7 -0.000000315 0.000002461 -0.000000022 10 6 -0.000000012 0.000000043 0.000000112 11 6 0.000000134 -0.000000384 -0.000001535 12 6 0.000000079 -0.000001275 0.000001187 13 6 -0.000000058 0.000000331 -0.000000045 14 6 0.000000033 0.000000991 -0.000002665 15 6 0.000000219 -0.000000955 -0.000001522 16 6 0.000000098 -0.000000822 -0.000000340 17 6 -0.000000232 0.000001765 0.000000313 18 6 0.000000170 -0.000001037 -0.000001355 19 6 0.000000108 -0.000000564 -0.000000433 20 6 -0.000000277 0.000002068 0.000000265 21 6 0.000000011 -0.000001807 0.000003538 22 6 0.000000431 -0.000002553 -0.000001708 23 6 -0.000000082 0.000000911 -0.000000166 24 6 0.000000118 -0.000000312 -0.000001046 25 6 -0.000000334 0.000000136 0.000004812 26 6 0.000000167 -0.000001135 -0.000001178 27 6 -0.000000104 0.000001241 -0.000000723 28 6 0.000000083 -0.000000444 -0.000000821 29 6 -0.000000267 0.000001946 -0.000000442 30 6 -0.000000133 0.000001127 -0.000000546 31 6 -0.000000103 0.000001898 -0.000000279 32 1 0.000000273 -0.000001288 -0.000001983 33 1 0.000000088 -0.000001404 0.000001333 34 1 0.000000233 -0.000002376 0.000000811 35 1 -0.000000095 0.000001925 -0.000002250 36 1 -0.000000012 0.000001438 -0.000002685 37 1 0.000000133 0.000000682 -0.000003795 38 1 -0.000000270 0.000001414 0.000001691 39 1 -0.000000348 0.000002666 0.000000609 40 1 0.000000215 -0.000001478 -0.000000763 41 1 -0.000000414 0.000003196 0.000000506 42 1 0.000000154 -0.000002890 0.000003150 43 1 0.000000519 -0.000003472 -0.000001840 44 1 -0.000000439 0.000001015 0.000005620 45 1 0.000000373 -0.000002320 -0.000001471 46 1 -0.000000176 0.000001863 -0.000000610 47 1 0.000000196 -0.000001053 -0.000000984 48 1 -0.000000359 0.000003157 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 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 0.000000087 RMS 0.000000017 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 74 152 DE= -2.27D-11 DEPred=-5.74D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00055 0.00226 0.00306 0.00356 0.00464 Eigenvalues --- 0.00581 0.00994 0.01240 0.01482 0.01541 Eigenvalues --- 0.01648 0.01796 0.01917 0.01964 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02935 0.03250 0.03831 0.04818 Eigenvalues --- 0.04936 0.05008 0.05458 0.05589 0.05640 Eigenvalues --- 0.05735 0.05923 0.06491 0.06754 0.07278 Eigenvalues --- 0.07450 0.08197 0.09213 0.09293 0.12308 Eigenvalues --- 0.12852 0.14606 0.15079 0.15856 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16038 Eigenvalues --- 0.16078 0.16203 0.16272 0.16840 0.17073 Eigenvalues --- 0.17890 0.18421 0.20648 0.21514 0.22023 Eigenvalues --- 0.22495 0.22810 0.23336 0.23909 0.24087 Eigenvalues --- 0.24243 0.24547 0.24716 0.25000 0.25010 Eigenvalues --- 0.25086 0.25942 0.26590 0.26805 0.27256 Eigenvalues --- 0.28329 0.29180 0.29481 0.31101 0.31546 Eigenvalues --- 0.32517 0.33393 0.33906 0.34409 0.34507 Eigenvalues --- 0.34535 0.34583 0.34826 0.35377 0.35413 Eigenvalues --- 0.35416 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35703 0.35961 0.35996 0.36197 0.36592 Eigenvalues --- 0.37309 0.41262 0.42290 0.42649 0.42823 Eigenvalues --- 0.43150 0.44409 0.45233 0.45803 0.46391 Eigenvalues --- 0.46819 0.47193 0.47668 0.47707 0.48027 Eigenvalues --- 0.48710 0.49254 0.50679 0.51343 0.52815 Eigenvalues --- 0.53370 0.55336 0.56369 0.57748 0.61729 Eigenvalues --- 0.63888 0.66509 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.71829590D-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: 0.63879 0.36121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 -0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 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D115 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.488193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701217 2.561142 2 9 0 -3.564276 -1.136574 1.728023 3 9 0 -6.998694 -1.092975 -1.444096 4 8 0 -0.864836 0.296955 -1.249638 5 7 0 -2.136047 2.031915 0.742865 6 7 0 1.551062 -1.019854 0.226879 7 7 0 -1.834023 2.740210 -0.365469 8 7 0 -3.515869 3.729755 0.760047 9 7 0 8.659871 0.910501 -1.678167 10 6 0 -1.554996 -0.206805 -0.135049 11 6 0 -0.884037 -1.559994 0.254997 12 6 0 -1.434378 0.798747 1.032777 13 6 0 -3.029968 -0.450539 -0.476200 14 6 0 -0.801512 -2.504255 -0.945469 15 6 0 0.479775 -1.381607 0.865117 16 6 0 -3.962329 -0.899207 0.459706 17 6 0 -3.507836 -0.231880 -1.769788 18 6 0 2.651017 -0.965465 1.052711 19 6 0 -5.296967 -1.122638 0.166473 20 6 0 -4.838912 -0.442206 -2.115269 21 6 0 -3.140302 2.632352 1.397656 22 6 0 2.402194 -1.304138 2.359767 23 6 0 -5.712392 -0.884577 -1.134757 24 6 0 3.947896 -0.566655 0.487967 25 6 0 -2.691358 3.746109 -0.312035 26 6 0 5.110700 -0.517357 1.271342 27 6 0 4.034037 -0.224408 -0.869259 28 6 0 6.322851 -0.138511 0.720282 29 6 0 5.241328 0.155953 -1.432145 30 6 0 6.395164 0.201097 -0.638452 31 6 0 7.643597 0.592186 -1.211635 32 1 0 -1.525260 -2.012115 1.017883 33 1 0 -0.377249 1.029861 1.187213 34 1 0 -1.850614 0.392105 1.954391 35 1 0 -0.146625 -2.086542 -1.711581 36 1 0 -1.792508 -2.664847 -1.377640 37 1 0 -0.401225 -3.472199 -0.633135 38 1 0 -1.066729 1.250798 -1.305402 39 1 0 -2.801720 0.106042 -2.519867 40 1 0 -5.983992 -1.469842 0.928896 41 1 0 -5.197442 -0.269342 -3.123681 42 1 0 -3.552970 2.246156 2.319373 43 1 0 3.084807 -1.343920 3.196544 44 1 0 -2.712772 4.514248 -1.073004 45 1 0 5.075762 -0.777947 2.323895 46 1 0 3.135986 -0.261182 -1.475367 47 1 0 7.215822 -0.104252 1.335106 48 1 0 5.296909 0.418875 -2.483174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596145 4.267136 6.292371 0.000000 5 N 5.057218 3.612436 6.180054 2.931916 0.000000 6 N 2.560017 5.332330 8.711821 3.122603 4.813970 7 N 5.913704 4.733491 6.521547 2.773189 1.349557 8 N 7.137411 4.961902 6.344055 4.780264 2.187891 9 N 9.346041 12.853887 15.787949 9.554062 11.120737 10 C 3.849512 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655146 2.960625 6.377705 2.405325 1.448133 13 C 5.008269 2.369542 4.135255 2.417592 2.906508 14 C 3.917960 4.080561 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832195 3.016246 4.302279 16 C 5.222211 1.350340 3.589083 3.734585 3.465106 17 C 6.249053 3.613355 3.610214 2.745118 3.649657 18 C 2.535363 6.254214 9.968311 4.388136 5.656524 19 C 6.530156 2.332563 2.343221 4.864607 4.502760 20 C 7.395755 4.108252 2.353429 4.133880 4.647116 21 C 5.939115 3.807059 6.069663 4.200000 1.340823 22 C 1.710497 6.002161 10.143503 5.124918 5.859970 23 C 7.489830 3.587954 1.339288 4.990793 4.982131 24 C 3.975881 7.635135 11.128239 5.189169 6.620566 25 C 7.055208 5.363247 6.576583 4.013969 2.087977 26 C 4.698414 8.709030 12.423460 6.536472 7.700222 27 C 4.972847 8.081602 11.081787 4.941200 6.764604 28 C 6.072904 9.988341 13.529933 7.465457 8.732938 29 C 6.289797 9.444361 12.303580 6.110517 7.916790 30 C 6.761410 10.323760 13.480323 7.286311 8.834110 31 C 8.185730 11.715230 14.740776 8.513638 10.076424 32 H 2.767327 2.329906 6.071626 3.302971 4.099131 33 H 3.258625 3.891408 7.434632 2.590971 2.072420 34 H 3.393634 2.307539 6.344911 3.353597 2.058699 35 H 4.382893 4.941018 6.928893 2.531852 5.190741 36 H 4.786467 3.888435 5.438710 3.106321 5.164700 37 H 3.829701 4.586405 7.060096 3.847276 5.932811 38 H 5.193019 4.597712 6.379711 0.976569 2.439053 39 H 6.457725 4.491120 4.495499 2.324102 3.846756 40 H 6.933487 2.569960 2.608207 5.837238 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442251 42 H 5.844776 3.434048 6.098075 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169334 6.683870 44 H 7.989641 6.364166 7.067375 4.607779 3.129213 45 H 4.428912 8.667984 12.652648 7.015430 7.899694 46 H 4.904784 7.478070 10.168805 4.045867 6.162238 47 H 6.771398 10.836540 14.517369 8.493462 9.611005 48 H 7.113952 9.933489 12.431702 6.285186 8.261843 6 7 8 9 10 6 N 0.000000 7 N 5.093895 0.000000 8 N 6.965404 2.252685 0.000000 9 N 7.608589 10.732792 12.733488 0.000000 10 C 3.231043 2.969149 4.488064 10.391010 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587427 2.425713 3.605245 10.452538 1.545800 13 C 4.669505 3.409314 4.386258 11.830024 1.533406 14 C 3.018684 5.376513 7.009950 10.085394 2.550058 15 C 1.298410 4.884402 6.488624 8.867695 2.553583 16 C 5.519624 4.296039 4.660130 12.929249 2.574569 17 C 5.495456 3.688778 4.700498 12.221559 2.546877 18 C 1.376538 5.988226 7.756367 6.861724 4.435863 19 C 6.849067 5.215030 5.202918 14.224263 3.864196 20 C 6.830162 4.713696 5.236711 13.573430 3.841978 21 C 6.059558 2.196954 1.323589 12.315419 3.594885 22 C 2.313969 6.459814 7.932380 7.769688 4.804955 23 C 7.391219 5.364013 5.450418 14.494120 4.329288 24 C 2.453237 6.715229 8.616319 5.392293 5.549726 25 C 6.403356 1.322766 1.352570 11.779532 4.116816 26 C 3.743585 7.843473 9.628971 4.830630 6.819522 27 C 2.828324 6.593701 8.677046 4.831220 5.637079 28 C 4.877517 8.717826 10.571919 3.509223 7.924438 29 C 4.213424 7.607679 9.709081 3.509459 6.928497 30 C 5.069994 8.616330 10.613002 2.590976 7.976518 31 C 6.464284 9.754757 11.758637 1.162664 9.295780 32 H 3.327766 4.959193 6.082604 10.933767 2.142261 33 H 2.973543 2.730990 4.162071 9.481254 2.159816 34 H 4.068087 3.300852 3.916560 11.132587 2.193591 35 H 2.788834 5.287425 7.161708 9.302567 2.828847 36 H 4.057085 5.499169 6.959210 11.051047 2.764492 37 H 3.250391 6.381112 7.969323 10.119466 3.498868 38 H 3.789008 1.921084 4.050875 9.739687 1.932029 39 H 5.268678 3.537896 4.939548 11.520576 2.709161 40 H 7.581052 6.051624 5.758120 15.063383 4.726864 41 H 7.571778 5.289397 5.822697 13.982369 4.712032 42 H 6.410656 3.226026 2.152659 12.919667 4.004136 43 H 3.358020 7.318671 8.674539 7.741224 5.824115 44 H 7.106073 2.102384 2.149528 11.945301 4.950611 45 H 4.108468 8.207024 9.827570 5.631446 7.095038 46 H 2.446469 5.911110 8.072907 5.650422 4.879008 47 H 5.844314 9.637563 11.410500 3.492107 8.893769 48 H 4.842075 7.792526 9.957181 3.492742 7.270059 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813327 4.486576 17 C 3.570429 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450089 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744328 4.800105 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571904 6.187060 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579428 7.045118 5.325966 3.582492 25 C 5.634063 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680351 8.326394 6.619385 4.728362 27 C 5.218735 5.879468 7.078545 5.346592 4.120673 28 C 7.360458 7.819891 9.434201 7.689474 5.975600 29 C 6.581111 7.145213 8.348413 6.620383 5.505805 30 C 7.542312 8.028195 9.449025 7.694500 6.305355 31 C 8.916470 9.353592 10.749564 8.998814 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762770 1.089947 2.829963 4.230685 3.124626 35 H 2.165285 4.185056 3.537844 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869204 2.130365 3.645986 4.943625 40 H 5.145075 5.084906 3.426300 5.607259 6.464684 41 H 5.629095 5.707679 3.426358 5.391071 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615921 43 H 4.944806 5.449399 7.188717 5.797079 3.496164 44 H 6.481071 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821648 8.581992 6.943431 4.859582 46 H 4.565267 5.320006 6.249254 4.562462 3.713310 47 H 8.300214 8.702458 10.410425 8.674024 6.872180 48 H 7.043976 7.603711 8.609338 6.935413 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286212 6.826614 4.501885 4.967779 22 C 6.654423 7.289130 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645124 1.386525 1.385663 24 C 7.917263 7.797273 1.469653 9.267144 9.165169 25 C 4.877490 4.314636 7.252753 5.542822 5.040400 26 C 9.117260 9.143803 2.509709 10.483636 10.510450 27 C 8.134087 7.595450 2.481104 9.431182 8.962656 28 C 10.316564 10.141576 3.778455 11.674561 11.520309 29 C 9.455145 8.764262 3.760558 10.735270 10.121052 30 C 10.473504 9.976813 4.270777 11.794325 11.348978 31 C 11.820116 11.195761 5.699070 13.126233 12.557848 32 H 2.736683 3.856288 4.305575 3.967599 4.823023 33 H 4.135622 4.487362 3.629023 5.466149 5.742805 34 H 2.891523 4.123742 4.787557 4.167546 5.117434 35 H 4.547950 3.839387 4.089612 5.566167 4.988423 36 H 3.346857 3.002575 5.342230 4.128428 3.842500 37 H 4.527257 4.630624 4.294412 5.488907 5.574105 38 H 4.015299 2.893612 4.928910 5.068977 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781626 7.099887 4.361798 5.342939 43 H 7.572990 8.328507 2.219779 8.915404 9.581950 44 H 5.763340 4.862445 7.957145 6.323674 5.493016 45 H 9.229139 9.525471 2.744169 10.600320 10.868287 46 H 7.384962 6.650407 2.668781 8.634375 8.002577 47 H 11.240523 11.164833 4.653910 12.608438 12.543362 48 H 9.804660 8.857535 4.628133 11.028467 10.178982 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039599 8.845011 0.000000 24 C 7.829670 2.537068 9.800789 0.000000 25 C 2.089270 7.654266 5.589882 7.957363 0.000000 26 C 8.832648 3.023194 11.093398 1.402932 9.030854 27 C 8.048052 3.775624 9.772369 1.402361 7.829843 28 C 9.883713 4.406603 12.200199 2.424394 9.869747 29 C 9.186515 4.956929 11.007048 2.425275 8.779030 30 C 10.048973 5.215253 12.166262 2.801318 9.759024 31 C 11.281098 6.619915 13.437603 4.229629 10.842868 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814149 6.125387 4.663120 3.870510 34 H 2.644231 4.596514 5.107453 6.057420 4.134354 35 H 6.395109 4.866673 5.723216 4.890110 6.515690 36 H 6.130183 5.780594 4.312058 6.390238 6.560778 37 H 6.992296 4.638654 5.929242 5.349197 7.579696 38 H 3.676265 5.656376 5.115772 5.627235 3.138913 39 H 4.673743 7.271874 3.372220 7.420034 4.258731 40 H 5.013412 8.508992 2.162167 9.982613 6.291859 41 H 5.752751 9.428333 2.144646 9.837154 5.505421 42 H 1.081205 6.933267 5.137666 8.217600 3.149054 43 H 7.602548 1.080620 9.816408 2.947109 8.460650 44 H 3.135040 8.473512 6.176475 8.521544 1.081467 45 H 8.943812 2.725093 11.329515 2.165031 9.367143 46 H 7.484557 4.041592 8.876848 2.146438 7.167263 47 H 10.711780 5.065637 13.185138 3.407463 10.755955 48 H 9.547086 5.899341 11.167896 3.408633 8.921700 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702503 5.026103 6.817217 6.260444 7.062965 34 H 7.053621 6.556082 8.283122 7.862572 8.645934 35 H 6.244969 4.653492 7.180731 5.842680 7.012839 36 H 7.699552 6.337414 8.754581 7.578570 8.706205 37 H 6.537540 5.502313 7.626165 6.755761 7.725544 38 H 6.922905 5.327689 7.787135 6.403619 7.564823 39 H 8.795924 7.039977 9.685874 8.116418 9.387835 40 H 11.140767 10.254042 12.380401 11.585574 12.589365 41 H 11.208725 9.502876 12.145382 10.583481 11.865336 42 H 9.153937 8.592657 10.284725 9.786854 10.578108 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592692 8.247170 10.320200 9.076972 10.086953 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383316 3.255798 0.000000 34 H 10.010185 2.600611 1.779354 0.000000 35 H 8.253065 3.058782 4.262412 4.742006 0.000000 36 H 9.983781 2.497201 4.715113 4.522251 1.776199 37 H 9.031779 2.474098 4.856211 4.871228 1.774236 38 H 8.735694 4.031688 2.595636 3.460936 3.485601 39 H 10.538142 4.316436 4.524814 4.583167 3.536987 40 H 13.947939 4.492468 6.144168 4.647934 6.436403 41 H 13.011165 5.802993 6.595907 6.117645 5.550405 42 H 11.856085 4.892685 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653824 5.377277 5.923118 44 H 11.075024 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856240 7.034220 6.728360 46 H 4.595253 5.568597 4.593358 6.087381 3.763412 47 H 2.674679 8.952491 7.678725 9.101108 8.210810 48 H 2.674657 8.044196 6.785359 8.413072 6.041898 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162439 4.703823 2.407402 0.000000 40 H 4.931195 6.133243 6.047598 4.950175 0.000000 41 H 4.514497 6.282103 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344410 4.653164 43 H 6.815879 5.598966 6.650965 8.332524 9.348860 44 H 7.244246 8.325868 3.662454 4.640432 7.107589 45 H 8.027135 6.782360 7.417399 9.289683 11.168836 46 H 5.484269 4.850963 4.469652 6.040048 9.508698 47 H 9.750161 8.557829 8.798244 10.735744 13.276480 48 H 7.809697 7.143656 6.524962 8.104751 11.936004 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473567 7.597247 0.000000 44 H 5.767286 4.166341 9.282193 0.000000 45 H 11.639308 9.143317 2.246273 10.010371 0.000000 46 H 8.494882 8.088815 4.796008 7.561389 4.296996 47 H 13.190798 11.066169 4.697554 11.211892 2.451821 48 H 10.536379 10.233463 6.345079 9.105803 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760342 0.0623240 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3862431135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2397 710. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000002911 -0.000001917 2 9 0.000000296 -0.000002220 -0.000000704 3 9 -0.000000148 0.000001163 -0.000000198 4 8 -0.000000215 0.000001367 0.000000563 5 7 -0.000000041 -0.000001002 0.000002735 6 7 0.000000098 -0.000000156 -0.000001230 7 7 -0.000000280 0.000000254 0.000003496 8 7 -0.000000139 -0.000001123 0.000004851 9 7 -0.000000372 0.000002448 0.000000022 10 6 -0.000000045 0.000000010 0.000000105 11 6 0.000000129 -0.000000356 -0.000001562 12 6 0.000000076 -0.000001312 0.000001251 13 6 -0.000000039 0.000000312 0.000000005 14 6 0.000000038 0.000001023 -0.000002627 15 6 0.000000205 -0.000000984 -0.000001569 16 6 0.000000171 -0.000000787 -0.000000420 17 6 -0.000000201 0.000001754 0.000000354 18 6 0.000000233 -0.000001037 -0.000001372 19 6 0.000000067 -0.000000563 -0.000000456 20 6 -0.000000225 0.000002080 0.000000234 21 6 0.000000039 -0.000001845 0.000003544 22 6 0.000000394 -0.000002559 -0.000001722 23 6 -0.000000103 0.000000886 -0.000000098 24 6 0.000000105 -0.000000315 -0.000001091 25 6 -0.000000281 0.000000191 0.000004691 26 6 0.000000140 -0.000001156 -0.000001195 27 6 -0.000000140 0.000001211 -0.000000592 28 6 0.000000085 -0.000000483 -0.000000698 29 6 -0.000000402 0.000001965 -0.000000545 30 6 -0.000000257 0.000001093 -0.000000442 31 6 0.000000203 0.000001989 -0.000000455 32 1 0.000000265 -0.000001281 -0.000001981 33 1 0.000000086 -0.000001399 0.000001327 34 1 0.000000250 -0.000002360 0.000000785 35 1 -0.000000101 0.000001915 -0.000002251 36 1 -0.000000016 0.000001426 -0.000002695 37 1 0.000000146 0.000000667 -0.000003800 38 1 -0.000000255 0.000001391 0.000001663 39 1 -0.000000365 0.000002660 0.000000594 40 1 0.000000215 -0.000001470 -0.000000760 41 1 -0.000000412 0.000003193 0.000000498 42 1 0.000000175 -0.000002903 0.000003150 43 1 0.000000505 -0.000003462 -0.000001852 44 1 -0.000000455 0.000001028 0.000005613 45 1 0.000000379 -0.000002349 -0.000001486 46 1 -0.000000170 0.000001882 -0.000000618 47 1 0.000000230 -0.000001068 -0.000000999 48 1 -0.000000333 0.000003195 -0.000000149 ------------------------------------------------------------------- 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 0.000000379 RMS 0.000000040 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 153 DE= -1.86D-11 DEPred=-1.49D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00213 0.00291 0.00355 0.00463 Eigenvalues --- 0.00580 0.00994 0.01239 0.01482 0.01542 Eigenvalues --- 0.01650 0.01797 0.01919 0.01966 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02935 0.03250 0.03831 0.04826 Eigenvalues --- 0.04934 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05923 0.06486 0.06755 0.07278 Eigenvalues --- 0.07452 0.08199 0.09219 0.09293 0.12306 Eigenvalues --- 0.12872 0.14604 0.15082 0.15882 0.15989 Eigenvalues --- 0.15994 0.16003 0.16009 0.16013 0.16037 Eigenvalues --- 0.16080 0.16218 0.16271 0.16843 0.17073 Eigenvalues --- 0.17890 0.18423 0.20666 0.21513 0.22015 Eigenvalues --- 0.22494 0.22810 0.23336 0.23909 0.24091 Eigenvalues --- 0.24245 0.24543 0.24721 0.25002 0.25011 Eigenvalues --- 0.25086 0.25942 0.26589 0.26806 0.27271 Eigenvalues --- 0.28335 0.29220 0.29488 0.31112 0.31557 Eigenvalues --- 0.32517 0.33403 0.33906 0.34410 0.34507 Eigenvalues --- 0.34535 0.34585 0.34826 0.35378 0.35412 Eigenvalues --- 0.35418 0.35479 0.35495 0.35559 0.35586 Eigenvalues --- 0.35708 0.35961 0.35995 0.36194 0.36592 Eigenvalues --- 0.37363 0.41227 0.42276 0.42650 0.42818 Eigenvalues --- 0.43149 0.44465 0.45232 0.45803 0.46409 Eigenvalues --- 0.46825 0.47200 0.47671 0.47711 0.48035 Eigenvalues --- 0.48744 0.49278 0.50717 0.51465 0.52814 Eigenvalues --- 0.53371 0.55411 0.56376 0.57748 0.61742 Eigenvalues --- 0.63902 0.66628 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.57561669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36436 0.63564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.497609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701239 2.561137 2 9 0 -3.564274 -1.136561 1.728029 3 9 0 -6.998699 -1.092968 -1.444082 4 8 0 -0.864837 0.296945 -1.249647 5 7 0 -2.136036 2.031915 0.742856 6 7 0 1.551060 -1.019857 0.226879 7 7 0 -1.834018 2.740204 -0.365483 8 7 0 -3.515851 3.729760 0.760041 9 7 0 8.659863 0.910531 -1.678154 10 6 0 -1.554995 -0.206809 -0.135054 11 6 0 -0.884040 -1.559999 0.254995 12 6 0 -1.434369 0.798746 1.032768 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801517 -2.504263 -0.945470 15 6 0 0.479773 -1.381616 0.865114 16 6 0 -3.962329 -0.899199 0.459711 17 6 0 -3.507839 -0.231887 -1.769787 18 6 0 2.651015 -0.965473 1.052711 19 6 0 -5.296968 -1.122628 0.166482 20 6 0 -4.838917 -0.442210 -2.115264 21 6 0 -3.140284 2.632359 1.397652 22 6 0 2.402192 -1.304157 2.359764 23 6 0 -5.712396 -0.884572 -1.134748 24 6 0 3.947893 -0.566656 0.487969 25 6 0 -2.691348 3.746107 -0.312047 26 6 0 5.110698 -0.517366 1.271343 27 6 0 4.034032 -0.224395 -0.869253 28 6 0 6.322847 -0.138512 0.720286 29 6 0 5.241321 0.155974 -1.432137 30 6 0 6.395159 0.201111 -0.638444 31 6 0 7.643590 0.592209 -1.211625 32 1 0 -1.525264 -2.012117 1.017881 33 1 0 -0.377239 1.029857 1.187199 34 1 0 -1.850603 0.392108 1.954385 35 1 0 -0.146629 -2.086553 -1.711583 36 1 0 -1.792513 -2.664853 -1.377640 37 1 0 -0.401232 -3.472207 -0.633134 38 1 0 -1.066730 1.250788 -1.305414 39 1 0 -2.801724 0.106029 -2.519871 40 1 0 -5.983992 -1.469824 0.928910 41 1 0 -5.197448 -0.269350 -3.123676 42 1 0 -3.552946 2.246169 2.319374 43 1 0 3.084807 -1.343945 3.196540 44 1 0 -2.712765 4.514243 -1.073020 45 1 0 5.075762 -0.777967 2.323894 46 1 0 3.135980 -0.261164 -1.475361 47 1 0 7.215820 -0.104258 1.335109 48 1 0 5.296900 0.418907 -2.483163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430750 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596153 4.267136 6.292371 0.000000 5 N 5.057229 3.612432 6.180055 2.931916 0.000000 6 N 2.560017 5.332327 8.711821 3.122603 4.813960 7 N 5.913717 4.733485 6.521542 2.773188 1.349557 8 N 7.137421 4.961897 6.344059 4.780266 2.187891 9 N 9.346041 12.853878 15.787950 9.554057 11.120711 10 C 3.849518 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655156 2.960624 6.377706 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080567 6.375377 2.818386 5.020786 15 C 1.747005 4.142341 7.832194 3.016249 4.302278 16 C 5.222210 1.350340 3.589083 3.734585 3.465104 17 C 6.249054 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254210 9.968310 4.388138 5.656518 19 C 6.530154 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647119 21 C 5.939123 3.807055 6.069669 4.200001 1.340823 22 C 1.710497 6.002158 10.143501 5.124925 5.859972 23 C 7.489829 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635129 11.128239 5.189170 6.620553 25 C 7.055221 5.363241 6.576581 4.013970 2.087977 26 C 4.698414 8.709024 12.423459 6.536475 7.700213 27 C 4.972847 8.081595 11.081787 4.941195 6.764581 28 C 6.072904 9.988334 13.529932 7.465457 8.732924 29 C 6.289797 9.444353 12.303580 6.110510 7.916763 30 C 6.761410 10.323752 13.480323 7.286308 8.834088 31 C 8.185730 11.715222 14.740776 8.513633 10.076399 32 H 2.767325 2.329908 6.071622 3.302971 4.099131 33 H 3.258640 3.891408 7.434633 2.590970 2.072421 34 H 3.393640 2.307538 6.344913 3.353597 2.058699 35 H 4.382889 4.941023 6.928898 2.531851 5.190740 36 H 4.786463 3.888444 5.438714 3.106319 5.164701 37 H 3.829692 4.586411 7.060099 3.847275 5.932811 38 H 5.193031 4.597710 6.379708 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846760 40 H 6.933484 2.569960 2.608207 5.837237 5.206108 41 H 8.351487 5.192143 2.596899 4.754388 5.442255 42 H 5.844781 3.434046 6.098086 4.874763 2.130481 43 H 2.445334 6.812474 11.102948 6.169342 6.683875 44 H 7.989655 6.364159 7.067370 4.607780 3.129213 45 H 4.428912 8.667979 12.652647 7.015435 7.899692 46 H 4.904784 7.478063 10.168805 4.045858 6.162211 47 H 6.771399 10.836533 14.517369 8.493464 9.610993 48 H 7.113952 9.933480 12.431702 6.285176 8.261811 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965394 2.252685 0.000000 9 N 7.608589 10.732769 12.733454 0.000000 10 C 3.231039 2.969148 4.488065 10.391002 0.000000 11 C 2.494444 4.447381 5.929845 10.046226 1.559949 12 C 3.587417 2.425714 3.605245 10.452517 1.545800 13 C 4.669503 3.409311 4.386260 11.830019 1.533405 14 C 3.018688 5.376511 7.009951 10.085403 2.550058 15 C 1.298410 4.884404 6.488623 8.867695 2.553583 16 C 5.519622 4.296034 4.660129 12.929243 2.574570 17 C 5.495455 3.688777 4.700505 12.221558 2.546877 18 C 1.376538 5.988225 7.756359 6.861725 4.435862 19 C 6.849065 5.215024 5.202918 14.224259 3.864196 20 C 6.830162 4.713694 5.236718 13.573431 3.841977 21 C 6.059546 2.196954 1.323589 12.315386 3.594886 22 C 2.313969 6.459822 7.932381 7.769689 4.804958 23 C 7.391219 5.364008 5.450421 14.494119 4.329288 24 C 2.453236 6.715221 8.616304 5.392294 5.549722 25 C 6.403349 1.322766 1.352570 11.779504 4.116815 26 C 3.743585 7.843471 9.628959 4.830631 6.819520 27 C 2.828324 6.593682 8.677020 4.831220 5.637072 28 C 4.877517 8.717818 10.571901 3.509223 7.924434 29 C 4.213424 7.607655 9.709050 3.509460 6.928488 30 C 5.069994 8.616313 10.612975 2.590976 7.976512 31 C 6.464285 9.754737 11.758606 1.162664 9.295773 32 H 3.327767 4.959192 6.082605 10.933768 2.142261 33 H 2.973529 2.730992 4.162071 9.481228 2.159816 34 H 4.068074 3.300852 3.916559 11.132564 2.193591 35 H 2.788838 5.287424 7.161709 9.302576 2.828847 36 H 4.057089 5.499166 6.959213 11.051056 2.764492 37 H 3.250398 6.381110 7.969324 10.119481 3.498868 38 H 3.789006 1.921084 4.050877 9.739677 1.932029 39 H 5.268679 3.537898 4.939557 11.520576 2.709161 40 H 7.581051 6.051618 5.758117 15.063378 4.726864 41 H 7.571779 5.289396 5.822706 13.982372 4.712032 42 H 6.410642 3.226026 2.152659 12.919631 4.004139 43 H 3.358020 7.318683 8.674543 7.741224 5.824118 44 H 7.106068 2.102384 2.149528 11.945275 4.950610 45 H 4.108468 8.207029 9.827566 5.631446 7.095039 46 H 2.446468 5.911084 8.072878 5.650423 4.878998 47 H 5.844314 9.637559 11.410485 3.492106 8.893766 48 H 4.842075 7.792495 9.957144 3.492742 7.270048 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870957 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450082 5.905615 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431428 22 C 3.910861 4.571906 6.187061 4.756951 2.436324 23 C 5.069577 5.082637 2.795977 5.174549 6.526060 24 C 4.938480 5.579415 7.045115 5.325970 3.582492 25 C 5.634062 3.474977 4.213485 6.560473 6.142903 26 C 6.169029 6.680342 8.326393 6.619388 4.728362 27 C 5.218735 5.879448 7.078540 5.346601 4.120673 28 C 7.360458 7.819878 9.434198 7.689479 5.975600 29 C 6.581111 7.145191 8.348407 6.620393 5.505805 30 C 7.542312 8.028177 9.449021 7.694508 6.305355 31 C 8.916470 9.353571 10.749559 8.998823 7.715510 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124621 35 H 2.165285 4.185055 3.537846 1.091004 2.743845 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726980 3.781574 3.745987 39 H 3.762053 3.869207 2.130366 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607264 6.464682 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919308 6.387187 5.615917 43 H 4.944806 5.449402 7.188717 5.797076 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821644 8.581992 6.943431 4.859582 46 H 4.565267 5.319982 6.249248 4.562473 3.713310 47 H 8.300214 8.702447 10.410424 8.674027 6.872180 48 H 7.043976 7.603686 8.609331 6.935425 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814406 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286219 6.826604 4.501887 4.967787 22 C 6.654421 7.289131 1.372956 8.007528 8.555845 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797274 1.469653 9.267142 9.165170 25 C 4.877486 4.314638 7.252750 5.542817 5.040401 26 C 9.117256 9.143804 2.509709 10.483633 10.510451 27 C 8.134082 7.595448 2.481104 9.431179 8.962656 28 C 10.316559 10.141577 3.778455 11.674557 11.520310 29 C 9.455139 8.764260 3.760558 10.735266 10.121051 30 C 10.473499 9.976812 4.270777 11.794321 11.348978 31 C 11.820111 11.195760 5.699070 13.126229 12.557848 32 H 2.736682 3.856284 4.305575 3.967597 4.823018 33 H 4.135622 4.487363 3.629015 5.466149 5.742805 34 H 2.891524 4.123744 4.787547 4.167548 5.117436 35 H 4.547955 3.839389 4.089615 5.566172 4.988425 36 H 3.346864 3.002573 5.342232 4.128435 3.842500 37 H 4.527262 4.630622 4.294415 5.488911 5.574104 38 H 4.015297 2.893611 4.928914 5.068974 4.213253 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676857 4.781635 7.099874 4.361805 5.342950 43 H 7.572988 8.328509 2.219779 8.915401 9.581951 44 H 5.763334 4.862445 7.957145 6.323668 5.493015 45 H 9.229136 9.525473 2.744169 10.600318 10.868289 46 H 7.384957 6.650404 2.668780 8.634372 8.002576 47 H 11.240519 11.164834 4.653910 12.608435 12.543363 48 H 9.804654 8.857532 4.628133 11.028463 10.178981 21 22 23 24 25 21 C 0.000000 22 C 6.865920 0.000000 23 C 5.039604 8.845010 0.000000 24 C 7.829653 2.537068 9.800789 0.000000 25 C 2.089270 7.654273 5.589880 7.957353 0.000000 26 C 8.832634 3.023194 11.093397 1.402932 9.030849 27 C 8.048025 3.775624 9.772368 1.402361 7.829821 28 C 9.883694 4.406603 12.200198 2.424394 9.869736 29 C 9.186484 4.956929 11.007047 2.425275 8.779003 30 C 10.048946 5.215253 12.166260 2.801318 9.759002 31 C 11.281067 6.619915 13.437602 4.229630 10.842843 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814153 6.125388 4.663104 3.870511 34 H 2.644231 4.596511 5.107455 6.057405 4.134354 35 H 6.395111 4.866672 5.723221 4.890115 6.515690 36 H 6.130187 5.780592 4.312062 6.390242 6.560777 37 H 6.992298 4.638650 5.929244 5.349204 7.579696 38 H 3.676266 5.656385 5.115770 5.627234 3.138914 39 H 4.673752 7.271878 3.372220 7.420036 4.258736 40 H 5.013412 8.508988 2.162167 9.982609 6.291853 41 H 5.752760 9.428334 2.144646 9.837156 5.505424 42 H 1.081205 6.933262 5.137676 8.217579 3.149054 43 H 7.602549 1.080620 9.816407 2.947109 8.460660 44 H 3.135041 8.473522 6.176471 8.521537 1.081467 45 H 8.943805 2.725094 11.329515 2.165031 9.367145 46 H 7.484528 4.041592 8.876846 2.146438 7.167235 47 H 10.711763 5.065638 13.185137 3.407463 10.755947 48 H 9.547051 5.899341 11.167895 3.408633 8.921665 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137018 8.074144 7.515975 8.388974 33 H 5.702493 5.026077 6.817202 6.260416 7.062942 34 H 7.053608 6.556061 8.283106 7.862549 8.645914 35 H 6.244972 4.653502 7.180736 5.842690 7.012847 36 H 7.699554 6.337422 8.754586 7.578579 8.706212 37 H 6.537545 5.502327 7.626173 6.755776 7.725556 38 H 6.922908 5.327679 7.787134 6.403607 7.564816 39 H 8.795927 7.039977 9.685877 8.116417 9.387835 40 H 11.140762 10.254038 12.380396 11.585570 12.589361 41 H 11.208728 9.502877 12.145385 10.583483 11.865338 42 H 9.153918 8.592628 10.284701 9.786822 10.578078 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592690 8.247150 10.320192 9.076947 10.086934 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383292 3.255800 0.000000 34 H 10.010163 2.600612 1.779354 0.000000 35 H 8.253074 3.058782 4.262408 4.742004 0.000000 36 H 9.983790 2.497200 4.715112 4.522254 1.776199 37 H 9.031793 2.474098 4.856209 4.871228 1.774236 38 H 8.735685 4.031688 2.595636 3.460937 3.485599 39 H 10.538143 4.316432 4.524815 4.583169 3.536986 40 H 13.947934 4.492467 6.144168 4.647935 6.436410 41 H 13.011168 5.802989 6.595908 6.117647 5.550406 42 H 11.856051 4.892686 3.584181 2.543370 6.828183 43 H 6.630469 5.142544 4.653831 5.377275 5.923117 44 H 11.075001 6.955243 4.764895 5.186570 7.110789 45 H 4.579412 6.841223 5.856237 7.034212 6.728360 46 H 4.595253 5.568598 4.593328 6.087358 3.763425 47 H 2.674679 8.952491 7.678713 9.101093 8.210814 48 H 2.674657 8.044197 6.785327 8.413046 6.041910 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703819 2.407402 0.000000 40 H 4.931203 6.133248 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762324 2.498997 4.299214 42 H 6.394151 7.165921 4.506789 5.344420 4.653168 43 H 6.815876 5.598961 6.650976 8.332527 9.348856 44 H 7.244244 8.325868 3.662455 4.640435 7.107581 45 H 8.027135 6.782360 7.417406 9.289687 11.168832 46 H 5.484279 4.850981 4.469636 6.040046 9.508695 47 H 9.750165 8.557835 8.798246 10.735747 13.276476 48 H 7.809708 7.143675 6.524945 8.104749 11.936000 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473568 7.597243 0.000000 44 H 5.767287 4.166342 9.282206 0.000000 45 H 11.639310 9.143304 2.246274 10.010377 0.000000 46 H 8.494883 8.088786 4.796008 7.561363 4.296996 47 H 13.190801 11.066147 4.697555 11.211888 2.451821 48 H 10.536380 10.233427 6.345079 9.105768 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864992212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 759. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002881 -0.000001939 2 9 0.000000325 -0.000002238 -0.000000668 3 9 -0.000000055 0.000001171 -0.000000173 4 8 -0.000000166 0.000001318 0.000000537 5 7 -0.000000053 -0.000001022 0.000002719 6 7 0.000000095 -0.000000216 -0.000001292 7 7 -0.000000183 0.000000286 0.000003454 8 7 -0.000000183 -0.000001116 0.000004840 9 7 -0.000000258 0.000002474 -0.000000049 10 6 0.000000057 0.000000058 0.000000126 11 6 0.000000144 -0.000000394 -0.000001541 12 6 0.000000078 -0.000001273 0.000001191 13 6 0.000000016 0.000000337 -0.000000011 14 6 0.000000044 0.000000994 -0.000002661 15 6 0.000000195 -0.000000959 -0.000001515 16 6 -0.000000031 -0.000000853 -0.000000342 17 6 -0.000000302 0.000001779 0.000000210 18 6 0.000000160 -0.000001032 -0.000001326 19 6 0.000000106 -0.000000553 -0.000000488 20 6 -0.000000313 0.000002050 0.000000312 21 6 0.000000007 -0.000001828 0.000003549 22 6 0.000000414 -0.000002556 -0.000001701 23 6 -0.000000099 0.000000902 -0.000000158 24 6 0.000000107 -0.000000313 -0.000001049 25 6 -0.000000288 0.000000133 0.000004770 26 6 0.000000245 -0.000001119 -0.000001173 27 6 -0.000000086 0.000001261 -0.000000775 28 6 0.000000115 -0.000000403 -0.000000986 29 6 -0.000000116 0.000001961 -0.000000366 30 6 -0.000000042 0.000001147 -0.000000560 31 6 -0.000000406 0.000001806 -0.000000144 32 1 0.000000271 -0.000001283 -0.000001983 33 1 0.000000080 -0.000001401 0.000001332 34 1 0.000000234 -0.000002377 0.000000805 35 1 -0.000000096 0.000001924 -0.000002252 36 1 -0.000000019 0.000001437 -0.000002687 37 1 0.000000132 0.000000682 -0.000003796 38 1 -0.000000268 0.000001424 0.000001685 39 1 -0.000000327 0.000002674 0.000000620 40 1 0.000000230 -0.000001477 -0.000000768 41 1 -0.000000402 0.000003199 0.000000509 42 1 0.000000153 -0.000002893 0.000003145 43 1 0.000000517 -0.000003466 -0.000001843 44 1 -0.000000443 0.000001022 0.000005623 45 1 0.000000374 -0.000002339 -0.000001457 46 1 -0.000000192 0.000001868 -0.000000607 47 1 0.000000161 -0.000001073 -0.000000991 48 1 -0.000000381 0.000003159 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000023 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 74 154 DE= 1.09D-11 DEPred=-6.50D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00223 0.00307 0.00356 0.00465 Eigenvalues --- 0.00582 0.00994 0.01239 0.01482 0.01541 Eigenvalues --- 0.01649 0.01797 0.01918 0.01966 0.02072 Eigenvalues --- 0.02110 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02936 0.03250 0.03831 0.04821 Eigenvalues --- 0.04936 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05736 0.05923 0.06492 0.06755 0.07278 Eigenvalues --- 0.07449 0.08198 0.09215 0.09293 0.12308 Eigenvalues --- 0.12858 0.14606 0.15078 0.15865 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16038 Eigenvalues --- 0.16079 0.16207 0.16272 0.16838 0.17072 Eigenvalues --- 0.17889 0.18421 0.20654 0.21514 0.22021 Eigenvalues --- 0.22495 0.22810 0.23336 0.23908 0.24089 Eigenvalues --- 0.24242 0.24545 0.24722 0.25001 0.25011 Eigenvalues --- 0.25086 0.25942 0.26590 0.26805 0.27261 Eigenvalues --- 0.28329 0.29184 0.29485 0.31107 0.31549 Eigenvalues --- 0.32517 0.33393 0.33907 0.34409 0.34507 Eigenvalues --- 0.34535 0.34582 0.34826 0.35378 0.35412 Eigenvalues --- 0.35417 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35703 0.35961 0.35995 0.36196 0.36592 Eigenvalues --- 0.37311 0.41269 0.42294 0.42651 0.42821 Eigenvalues --- 0.43150 0.44426 0.45248 0.45805 0.46392 Eigenvalues --- 0.46818 0.47198 0.47667 0.47706 0.48029 Eigenvalues --- 0.48706 0.49259 0.50685 0.51370 0.52816 Eigenvalues --- 0.53377 0.55370 0.56378 0.57751 0.61729 Eigenvalues --- 0.63891 0.66530 1.27030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.76200363D-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= 5.46595535D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 -0.00000 0.00000 -0.00000 -0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12404 -0.00000 0.00000 -0.00000 -0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A78 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A79 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A80 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00000 -0.00000 -0.98475 D11 1.10158 -0.00000 0.00000 -0.00000 -0.00000 1.10157 D12 -3.12223 -0.00000 0.00000 -0.00000 -0.00000 -3.12223 D13 2.11196 -0.00000 0.00000 -0.00000 -0.00000 2.11195 D14 -2.08490 -0.00000 0.00000 -0.00000 -0.00000 -2.08491 D15 -0.02552 -0.00000 0.00000 -0.00000 -0.00000 -0.02552 D16 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D17 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 -0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D21 -3.12409 0.00000 0.00000 -0.00000 -0.00000 -3.12409 D22 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D23 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00000 -0.00000 -0.92406 D31 1.24446 -0.00000 0.00000 -0.00000 -0.00000 1.24446 D32 -2.99049 -0.00000 0.00000 -0.00000 -0.00000 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00000 -0.00000 -2.99458 D34 -0.82606 -0.00000 0.00000 -0.00000 -0.00000 -0.82607 D35 1.22217 -0.00000 0.00000 -0.00000 -0.00000 1.22217 D36 1.17256 -0.00000 0.00000 -0.00000 -0.00000 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00000 -0.00000 -2.94211 D38 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09566 D49 0.04991 -0.00000 0.00000 -0.00000 -0.00000 0.04991 D50 1.12691 -0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 -0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91779 -0.00000 0.00000 -0.00001 -0.00001 1.91778 D64 -1.25111 -0.00000 0.00000 -0.00001 -0.00001 -1.25112 D65 -2.18523 -0.00000 0.00000 -0.00001 -0.00001 -2.18524 D66 0.92906 -0.00000 0.00000 -0.00001 -0.00001 0.92905 D67 -0.12012 -0.00000 0.00000 -0.00001 -0.00001 -0.12013 D68 2.99417 -0.00000 0.00000 -0.00001 -0.00001 2.99416 D69 -0.00179 -0.00000 0.00000 0.00000 0.00000 -0.00179 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D87 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11937 0.00000 0.00000 0.00001 0.00001 -3.11937 D90 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D91 0.02103 -0.00000 0.00000 0.00001 0.00001 0.02104 D92 -3.12032 -0.00000 0.00000 0.00001 0.00001 -3.12032 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.343259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701219 2.561143 2 9 0 -3.564277 -1.136570 1.728025 3 9 0 -6.998694 -1.092975 -1.444096 4 8 0 -0.864835 0.296953 -1.249638 5 7 0 -2.136045 2.031915 0.742863 6 7 0 1.551062 -1.019855 0.226880 7 7 0 -1.834022 2.740209 -0.365472 8 7 0 -3.515867 3.729756 0.760042 9 7 0 8.659868 0.910507 -1.678166 10 6 0 -1.554995 -0.206806 -0.135049 11 6 0 -0.884038 -1.559994 0.254999 12 6 0 -1.434377 0.798747 1.032775 13 6 0 -3.029967 -0.450540 -0.476199 14 6 0 -0.801513 -2.504257 -0.945466 15 6 0 0.479775 -1.381608 0.865118 16 6 0 -3.962329 -0.899205 0.459707 17 6 0 -3.507835 -0.231883 -1.769788 18 6 0 2.651017 -0.965466 1.052712 19 6 0 -5.296967 -1.122637 0.166474 20 6 0 -4.838912 -0.442209 -2.115269 21 6 0 -3.140301 2.632354 1.397653 22 6 0 2.402194 -1.304140 2.359768 23 6 0 -5.712392 -0.884577 -1.134757 24 6 0 3.947896 -0.566655 0.487968 25 6 0 -2.691356 3.746108 -0.312040 26 6 0 5.110702 -0.517367 1.271340 27 6 0 4.034034 -0.224397 -0.869256 28 6 0 6.322852 -0.138520 0.720280 29 6 0 5.241324 0.155966 -1.432142 30 6 0 6.395163 0.201100 -0.638451 31 6 0 7.643594 0.592191 -1.211635 32 1 0 -1.525260 -2.012115 1.017885 33 1 0 -0.377248 1.029861 1.187211 34 1 0 -1.850613 0.392106 1.954390 35 1 0 -0.146626 -2.086545 -1.711579 36 1 0 -1.792509 -2.664849 -1.377637 37 1 0 -0.401226 -3.472201 -0.633131 38 1 0 -1.066728 1.250796 -1.305404 39 1 0 -2.801719 0.106038 -2.519868 40 1 0 -5.983992 -1.469838 0.928898 41 1 0 -5.197441 -0.269345 -3.123681 42 1 0 -3.552968 2.246159 2.319371 43 1 0 3.084808 -1.343922 3.196545 44 1 0 -2.712770 4.514246 -1.073010 45 1 0 5.075767 -0.777966 2.323891 46 1 0 3.135981 -0.261164 -1.475362 47 1 0 7.215826 -0.104268 1.335101 48 1 0 5.296902 0.418896 -2.483168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596146 4.267136 6.292371 0.000000 5 N 5.057220 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332331 8.711821 3.122603 4.813969 7 N 5.913706 4.733490 6.521546 2.773188 1.349557 8 N 7.137413 4.961901 6.344055 4.780264 2.187891 9 N 9.346041 12.853886 15.787947 9.554059 11.120732 10 C 3.849513 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655148 2.960625 6.377705 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917960 4.080562 6.375374 2.818387 5.020786 15 C 1.747005 4.142343 7.832194 3.016246 4.302279 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249053 3.613356 3.610214 2.745118 3.649658 18 C 2.535363 6.254215 9.968311 4.388135 5.656524 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133880 4.647116 21 C 5.939117 3.807058 6.069663 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124918 5.859971 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635135 11.128239 5.189168 6.620564 25 C 7.055211 5.363246 6.576583 4.013969 2.087977 26 C 4.698414 8.709032 12.423460 6.536474 7.700225 27 C 4.972847 8.081600 11.081784 4.941195 6.764595 28 C 6.072905 9.988342 13.529933 7.465458 8.732940 29 C 6.289797 9.444358 12.303577 6.110512 7.916780 30 C 6.761410 10.323759 13.480322 7.286309 8.834105 31 C 8.185730 11.715229 14.740774 8.513635 10.076419 32 H 2.767327 2.329906 6.071626 3.302971 4.099131 33 H 3.258628 3.891409 7.434632 2.590971 2.072420 34 H 3.393636 2.307539 6.344912 3.353597 2.058699 35 H 4.382892 4.941019 6.928893 2.531852 5.190741 36 H 4.786466 3.888436 5.438710 3.106321 5.164700 37 H 3.829700 4.586406 7.060096 3.847276 5.932811 38 H 5.193020 4.597712 6.379711 0.976569 2.439054 39 H 6.457726 4.491120 4.495499 2.324102 3.846756 40 H 6.933488 2.569960 2.608207 5.837238 5.206110 41 H 8.351488 5.192143 2.596899 4.754388 5.442252 42 H 5.844778 3.434047 6.098075 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169334 6.683871 44 H 7.989643 6.364165 7.067374 4.607779 3.129213 45 H 4.428912 8.667988 12.652650 7.015434 7.899703 46 H 4.904784 7.478066 10.168801 4.045858 6.162223 47 H 6.771399 10.836542 14.517370 8.493464 9.611010 48 H 7.113952 9.933485 12.431698 6.285179 8.261829 6 7 8 9 10 6 N 0.000000 7 N 5.093894 0.000000 8 N 6.965402 2.252685 0.000000 9 N 7.608589 10.732786 12.733481 0.000000 10 C 3.231042 2.969149 4.488064 10.391007 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587426 2.425713 3.605245 10.452534 1.545800 13 C 4.669504 3.409314 4.386258 11.830022 1.533406 14 C 3.018684 5.376513 7.009949 10.085395 2.550058 15 C 1.298410 4.884402 6.488624 8.867695 2.553583 16 C 5.519624 4.296039 4.660129 12.929247 2.574570 17 C 5.495455 3.688778 4.700498 12.221557 2.546878 18 C 1.376538 5.988225 7.756366 6.861724 4.435863 19 C 6.849067 5.215030 5.202917 14.224261 3.864196 20 C 6.830161 4.713697 5.236711 13.573428 3.841978 21 C 6.059556 2.196954 1.323589 12.315413 3.594885 22 C 2.313969 6.459815 7.932381 7.769689 4.804956 23 C 7.391219 5.364012 5.450417 14.494118 4.329288 24 C 2.453236 6.715227 8.616317 5.392293 5.549725 25 C 6.403354 1.322766 1.352570 11.779525 4.116815 26 C 3.743585 7.843478 9.628976 4.830630 6.819523 27 C 2.828324 6.593691 8.677035 4.831220 5.637075 28 C 4.877517 8.717828 10.571922 3.509223 7.924439 29 C 4.213424 7.607668 9.709070 3.509459 6.928492 30 C 5.069994 8.616325 10.612997 2.590976 7.976516 31 C 6.464284 9.754751 11.758631 1.162664 9.295778 32 H 3.327766 4.959193 6.082604 10.933767 2.142261 33 H 2.973541 2.730990 4.162071 9.481249 2.159816 34 H 4.068085 3.300852 3.916560 11.132583 2.193591 35 H 2.788834 5.287425 7.161707 9.302568 2.828847 36 H 4.057086 5.499168 6.959210 11.051048 2.764492 37 H 3.250392 6.381111 7.969322 10.119469 3.498868 38 H 3.789007 1.921084 4.050875 9.739683 1.932029 39 H 5.268678 3.537897 4.939549 11.520573 2.709161 40 H 7.581052 6.051624 5.758119 15.063382 4.726864 41 H 7.571778 5.289397 5.822697 13.982367 4.712032 42 H 6.410654 3.226026 2.152659 12.919661 4.004136 43 H 3.358020 7.318672 8.674540 7.741224 5.824115 44 H 7.106072 2.102384 2.149528 11.945294 4.950611 45 H 4.108468 8.207034 9.827581 5.631446 7.095042 46 H 2.446468 5.911093 8.072890 5.650422 4.879001 47 H 5.844313 9.637569 11.410506 3.492107 8.893771 48 H 4.842075 7.792510 9.957164 3.492742 7.270053 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066590 0.000000 15 C 1.504677 2.906207 3.870958 2.486012 0.000000 16 C 3.155064 3.098709 1.395178 3.813327 4.486576 17 C 3.570428 3.635353 1.396259 3.628687 4.915856 18 C 3.672386 4.450088 5.905616 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832638 5.824596 20 C 4.744328 4.800105 2.441085 4.681994 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571905 6.187061 4.756952 2.436324 23 C 5.069577 5.082636 2.795977 5.174546 6.526061 24 C 4.938479 5.579426 7.045117 5.325966 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680354 8.326395 6.619384 4.728362 27 C 5.218735 5.879461 7.078541 5.346595 4.120673 28 C 7.360458 7.819893 9.434201 7.689473 5.975600 29 C 6.581111 7.145206 8.348409 6.620386 5.505805 30 C 7.542312 8.028192 9.449023 7.694502 6.305355 31 C 8.916469 9.353588 10.749562 8.998815 7.715510 32 H 1.094338 2.812370 2.633429 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149494 2.579422 34 H 2.762770 1.089947 2.829964 4.230685 3.124626 35 H 2.165285 4.185056 3.537843 1.091004 2.743844 36 H 2.170604 4.234955 2.692036 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718730 38 H 3.220058 2.409688 2.726982 3.781576 3.745983 39 H 3.762055 3.869205 2.130365 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607259 6.464684 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919302 6.387184 5.615921 43 H 4.944806 5.449399 7.188717 5.797078 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356976 6.821655 8.581995 6.943428 4.859582 46 H 4.565266 5.319994 6.249248 4.562468 3.713310 47 H 8.300213 8.702462 10.410427 8.674022 6.872180 48 H 7.043975 7.603701 8.609332 6.935418 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640210 6.814405 0.000000 19 C 1.384617 2.782722 7.998785 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286212 6.826613 4.501885 4.967780 22 C 6.654424 7.289130 1.372956 8.007531 8.555845 23 C 2.367540 2.385234 8.645124 1.386524 1.385663 24 C 7.917263 7.797273 1.469653 9.267144 9.165168 25 C 4.877489 4.314636 7.252753 5.542821 5.040400 26 C 9.117261 9.143804 2.509709 10.483637 10.510451 27 C 8.134085 7.595447 2.481104 9.431179 8.962653 28 C 10.316564 10.141576 3.778455 11.674561 11.520310 29 C 9.455142 8.764258 3.760558 10.735267 10.121049 30 C 10.473503 9.976812 4.270777 11.794324 11.348976 31 C 11.820115 11.195759 5.699069 13.126231 12.557846 32 H 2.736683 3.856287 4.305575 3.967599 4.823022 33 H 4.135622 4.487362 3.629023 5.466149 5.742805 34 H 2.891524 4.123742 4.787557 4.167547 5.117434 35 H 4.547951 3.839387 4.089612 5.566167 4.988422 36 H 3.346857 3.002574 5.342230 4.128429 3.842499 37 H 4.527258 4.630623 4.294412 5.488907 5.574104 38 H 4.015299 2.893612 4.928910 5.068977 4.213254 39 H 3.351925 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781626 7.099887 4.361798 5.342939 43 H 7.572991 8.328507 2.219779 8.915405 9.581950 44 H 5.763339 4.862445 7.957145 6.323673 5.493016 45 H 9.229142 9.525473 2.744169 10.600323 10.868290 46 H 7.384957 6.650401 2.668780 8.634371 8.002573 47 H 11.240524 11.164834 4.653911 12.608439 12.543363 48 H 9.804656 8.857530 4.628133 11.028463 10.178977 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829669 2.537068 9.800789 0.000000 25 C 2.089270 7.654267 5.589881 7.957361 0.000000 26 C 8.832652 3.023194 11.093399 1.402932 9.030859 27 C 8.048042 3.775624 9.772366 1.402361 7.829832 28 C 9.883715 4.406603 12.200199 2.424394 9.869750 29 C 9.186505 4.956929 11.007045 2.425275 8.779018 30 C 10.048969 5.215253 12.166260 2.801318 9.759018 31 C 11.281092 6.619915 13.437601 4.229629 10.842862 32 H 4.931903 4.210318 4.841206 5.685561 6.023754 33 H 3.201052 3.814150 6.125387 4.663118 3.870510 34 H 2.644231 4.596515 5.107454 6.057419 4.134354 35 H 6.395109 4.866673 5.723216 4.890110 6.515690 36 H 6.130182 5.780593 4.312057 6.390238 6.560777 37 H 6.992296 4.638653 5.929242 5.349198 7.579696 38 H 3.676265 5.656377 5.115772 5.627234 3.138913 39 H 4.673744 7.271875 3.372220 7.420033 4.258732 40 H 5.013412 8.508993 2.162167 9.982613 6.291858 41 H 5.752751 9.428333 2.144646 9.837153 5.505421 42 H 1.081205 6.933268 5.137666 8.217598 3.149054 43 H 7.602549 1.080620 9.816409 2.947109 8.460652 44 H 3.135041 8.473514 6.176475 8.521542 1.081467 45 H 8.943823 2.725094 11.329518 2.165031 9.367154 46 H 7.484542 4.041592 8.876843 2.146438 7.167245 47 H 10.711786 5.065638 13.185139 3.407463 10.755962 48 H 9.547071 5.899341 11.167892 3.408633 8.921682 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806945 6.137018 8.074144 7.515974 8.388973 33 H 5.702507 5.026094 6.817219 6.260435 7.062962 34 H 7.053624 6.556075 8.283123 7.862565 8.645931 35 H 6.244967 4.653495 7.180730 5.842683 7.012840 36 H 7.699550 6.337417 8.754580 7.578573 8.706206 37 H 6.537538 5.502319 7.626164 6.755766 7.725546 38 H 6.922908 5.327682 7.787136 6.403611 7.564820 39 H 8.795925 7.039974 9.685874 8.116414 9.387832 40 H 11.140768 10.254040 12.380402 11.585571 12.589364 41 H 11.208726 9.502873 12.145382 10.583478 11.865334 42 H 9.153941 8.592647 10.284727 9.786845 10.578104 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592697 8.247159 10.320203 9.076960 10.086948 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383312 3.255798 0.000000 34 H 10.010181 2.600611 1.779354 0.000000 35 H 8.253066 3.058782 4.262412 4.742005 0.000000 36 H 9.983782 2.497201 4.715113 4.522251 1.776199 37 H 9.031782 2.474098 4.856211 4.871228 1.774236 38 H 8.735690 4.031688 2.595636 3.460936 3.485601 39 H 10.538140 4.316436 4.524814 4.583167 3.536987 40 H 13.947938 4.492468 6.144169 4.647935 6.436404 41 H 13.011163 5.802993 6.595907 6.117645 5.550404 42 H 11.856080 4.892685 3.584183 2.543371 6.828181 43 H 6.630469 5.142545 4.653826 5.377278 5.923118 44 H 11.075018 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856248 7.034226 6.728356 46 H 4.595253 5.568598 4.593344 6.087370 3.763419 47 H 2.674679 8.952491 7.678729 9.101111 8.210808 48 H 2.674657 8.044196 6.785348 8.413063 6.041903 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816798 0.000000 39 H 3.162438 4.703822 2.407402 0.000000 40 H 4.931195 6.133243 6.047598 4.950175 0.000000 41 H 4.514496 6.282102 4.762326 2.498997 4.299214 42 H 6.394145 7.165919 4.506787 5.344411 4.653164 43 H 6.815879 5.598966 6.650966 8.332524 9.348861 44 H 7.244245 8.325868 3.662454 4.640432 7.107588 45 H 8.027132 6.782354 7.417405 9.289685 11.168839 46 H 5.484274 4.850973 4.469639 6.040042 9.508694 47 H 9.750160 8.557826 8.798248 10.735745 13.276482 48 H 7.809701 7.143664 6.524951 8.104745 11.936000 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473567 7.597248 0.000000 44 H 5.767286 4.166342 9.282195 0.000000 45 H 11.639310 9.143327 2.246274 10.010383 0.000000 46 H 8.494878 8.088801 4.796008 7.561370 4.296996 47 H 13.190799 11.066174 4.697555 11.211899 2.451821 48 H 10.536374 10.233449 6.345079 9.105784 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760341 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3863189838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3077 1998. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000491 -0.000002903 -0.000001946 2 9 0.000000350 -0.000002235 -0.000000605 3 9 -0.000000021 0.000001186 -0.000000169 4 8 -0.000000223 0.000001342 0.000000546 5 7 -0.000000020 -0.000000978 0.000002673 6 7 0.000000056 -0.000000127 -0.000001287 7 7 -0.000000314 0.000000265 0.000003515 8 7 -0.000000185 -0.000001054 0.000004877 9 7 -0.000000305 0.000002470 -0.000000008 10 6 0.000000107 0.000000046 0.000000129 11 6 0.000000147 -0.000000359 -0.000001577 12 6 0.000000062 -0.000001295 0.000001239 13 6 0.000000111 0.000000333 0.000000088 14 6 0.000000047 0.000001013 -0.000002620 15 6 0.000000192 -0.000000991 -0.000001538 16 6 -0.000000078 -0.000000842 -0.000000418 17 6 -0.000000336 0.000001775 0.000000148 18 6 0.000000206 -0.000001080 -0.000001296 19 6 0.000000039 -0.000000533 -0.000000589 20 6 -0.000000320 0.000002036 0.000000324 21 6 0.000000054 -0.000001901 0.000003566 22 6 0.000000372 -0.000002568 -0.000001690 23 6 -0.000000100 0.000000881 -0.000000067 24 6 0.000000082 -0.000000325 -0.000001084 25 6 -0.000000215 0.000000128 0.000004650 26 6 0.000000291 -0.000001125 -0.000001149 27 6 -0.000000127 0.000001238 -0.000000724 28 6 0.000000116 -0.000000393 -0.000001010 29 6 -0.000000126 0.000001976 -0.000000401 30 6 -0.000000087 0.000001129 -0.000000466 31 6 -0.000000245 0.000001853 -0.000000257 32 1 0.000000247 -0.000001285 -0.000001974 33 1 0.000000077 -0.000001411 0.000001325 34 1 0.000000238 -0.000002373 0.000000797 35 1 -0.000000098 0.000001922 -0.000002255 36 1 -0.000000033 0.000001425 -0.000002700 37 1 0.000000142 0.000000671 -0.000003800 38 1 -0.000000271 0.000001397 0.000001679 39 1 -0.000000322 0.000002666 0.000000598 40 1 0.000000252 -0.000001460 -0.000000765 41 1 -0.000000382 0.000003198 0.000000509 42 1 0.000000164 -0.000002897 0.000003162 43 1 0.000000513 -0.000003465 -0.000001855 44 1 -0.000000465 0.000001034 0.000005619 45 1 0.000000344 -0.000002342 -0.000001458 46 1 -0.000000203 0.000001863 -0.000000621 47 1 0.000000159 -0.000001067 -0.000000986 48 1 -0.000000381 0.000003164 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000029 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 74 155 DE= 2.05D-11 DEPred=-1.34D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00219 0.00290 0.00356 0.00463 Eigenvalues --- 0.00580 0.00994 0.01239 0.01482 0.01542 Eigenvalues --- 0.01649 0.01795 0.01916 0.01963 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02934 0.03251 0.03831 0.04822 Eigenvalues --- 0.04935 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05738 0.05924 0.06488 0.06755 0.07278 Eigenvalues --- 0.07445 0.08199 0.09217 0.09293 0.12307 Eigenvalues --- 0.12855 0.14607 0.15080 0.15882 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16015 0.16040 Eigenvalues --- 0.16079 0.16219 0.16272 0.16851 0.17077 Eigenvalues --- 0.17893 0.18421 0.20658 0.21514 0.22017 Eigenvalues --- 0.22494 0.22811 0.23337 0.23910 0.24092 Eigenvalues --- 0.24241 0.24548 0.24725 0.25001 0.25010 Eigenvalues --- 0.25086 0.25942 0.26594 0.26804 0.27265 Eigenvalues --- 0.28328 0.29208 0.29493 0.31123 0.31551 Eigenvalues --- 0.32517 0.33392 0.33913 0.34409 0.34508 Eigenvalues --- 0.34535 0.34583 0.34826 0.35377 0.35412 Eigenvalues --- 0.35418 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35701 0.35961 0.35996 0.36197 0.36592 Eigenvalues --- 0.37339 0.41276 0.42301 0.42640 0.42822 Eigenvalues --- 0.43149 0.44468 0.45272 0.45808 0.46394 Eigenvalues --- 0.46818 0.47217 0.47665 0.47706 0.48039 Eigenvalues --- 0.48705 0.49266 0.50702 0.51469 0.52822 Eigenvalues --- 0.53398 0.55463 0.56405 0.57769 0.61741 Eigenvalues --- 0.63900 0.66644 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.31198013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46704149D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 -0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 -0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 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-0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000025 0.000004 NO Predicted change in Energy=-5.824853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701264 2.561132 2 9 0 -3.564272 -1.136546 1.728035 3 9 0 -6.998704 -1.092957 -1.444068 4 8 0 -0.864837 0.296933 -1.249655 5 7 0 -2.136023 2.031914 0.742846 6 7 0 1.551056 -1.019861 0.226879 7 7 0 -1.834010 2.740197 -0.365499 8 7 0 -3.515831 3.729766 0.760033 9 7 0 8.659852 0.910567 -1.678140 10 6 0 -1.554993 -0.206815 -0.135058 11 6 0 -0.884043 -1.560006 0.254993 12 6 0 -1.434359 0.798744 1.032760 13 6 0 -3.029968 -0.450541 -0.476199 14 6 0 -0.801523 -2.504273 -0.945469 15 6 0 0.479771 -1.381627 0.865112 16 6 0 -3.962329 -0.899190 0.459717 17 6 0 -3.507841 -0.231895 -1.769787 18 6 0 2.651012 -0.965483 1.052710 19 6 0 -5.296970 -1.122614 0.166493 20 6 0 -4.838921 -0.442214 -2.115259 21 6 0 -3.140263 2.632366 1.397647 22 6 0 2.402192 -1.304179 2.359761 23 6 0 -5.712399 -0.884566 -1.134738 24 6 0 3.947889 -0.566658 0.487971 25 6 0 -2.691336 3.746104 -0.312061 26 6 0 5.110695 -0.517373 1.271344 27 6 0 4.034025 -0.224382 -0.869248 28 6 0 6.322842 -0.138509 0.720290 29 6 0 5.241313 0.155997 -1.432128 30 6 0 6.395151 0.201129 -0.638437 31 6 0 7.643580 0.592237 -1.211614 32 1 0 -1.525268 -2.012120 1.017880 33 1 0 -0.377227 1.029851 1.187185 34 1 0 -1.850590 0.392110 1.954380 35 1 0 -0.146634 -2.086567 -1.711583 36 1 0 -1.792520 -2.664861 -1.377640 37 1 0 -0.401241 -3.472218 -0.633132 38 1 0 -1.066729 1.250776 -1.305427 39 1 0 -2.801726 0.106013 -2.519875 40 1 0 -5.983994 -1.469803 0.928924 41 1 0 -5.197454 -0.269359 -3.123671 42 1 0 -3.552920 2.246182 2.319374 43 1 0 3.084807 -1.343974 3.196536 44 1 0 -2.712756 4.514236 -1.073038 45 1 0 5.075760 -0.777985 2.323892 46 1 0 3.135973 -0.261147 -1.475355 47 1 0 7.215815 -0.104259 1.335112 48 1 0 5.296890 0.418941 -2.483151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744383 4.675410 0.000000 4 O 4.596162 4.267137 6.292370 0.000000 5 N 5.057242 3.612427 6.180055 2.931917 0.000000 6 N 2.560017 5.332323 8.711820 3.122601 4.813949 7 N 5.913733 4.733479 6.521537 2.773188 1.349557 8 N 7.137433 4.961891 6.344062 4.780268 2.187891 9 N 9.346041 12.853868 15.787947 9.554048 11.120679 10 C 3.849524 2.893566 5.668576 1.404423 2.473908 11 C 2.830277 3.087524 6.363492 2.390096 3.835016 12 C 3.655167 2.960622 6.377707 2.405325 1.448134 13 C 5.008273 2.369542 4.135255 2.417591 2.906509 14 C 3.917950 4.080574 6.375380 2.818384 5.020786 15 C 1.747005 4.142341 7.832193 3.016252 4.302277 16 C 5.222211 1.350340 3.589083 3.734585 3.465102 17 C 6.249056 3.613356 3.610214 2.745117 3.649664 18 C 2.535363 6.254206 9.968309 4.388141 5.656510 19 C 6.530154 2.332563 2.343221 4.864606 4.502757 20 C 7.395755 4.108252 2.353429 4.133879 4.647121 21 C 5.939133 3.807051 6.069674 4.200003 1.340823 22 C 1.710497 6.002155 10.143499 5.124931 5.859976 23 C 7.489828 3.587954 1.339288 4.990792 4.982133 24 C 3.975881 7.635123 11.128238 5.189168 6.620538 25 C 7.055236 5.363234 6.576577 4.013970 2.087977 26 C 4.698414 8.709018 12.423458 6.536475 7.700200 27 C 4.972846 8.081587 11.081785 4.941187 6.764556 28 C 6.072905 9.988326 13.529931 7.465455 8.732906 29 C 6.289797 9.444344 12.303579 6.110501 7.916733 30 C 6.761410 10.323743 13.480321 7.286302 8.834061 31 C 8.185730 11.715212 14.740774 8.513625 10.076369 32 H 2.767324 2.329912 6.071619 3.302971 4.099131 33 H 3.258656 3.891408 7.434633 2.590969 2.072421 34 H 3.393647 2.307537 6.344916 3.353597 2.058699 35 H 4.382885 4.941029 6.928903 2.531850 5.190739 36 H 4.786458 3.888453 5.438717 3.106316 5.164702 37 H 3.829681 4.586419 7.060100 3.847274 5.932811 38 H 5.193044 4.597708 6.379705 0.976569 2.439055 39 H 6.457731 4.491121 4.495499 2.324102 3.846765 40 H 6.933482 2.569959 2.608207 5.837237 5.206105 41 H 8.351487 5.192143 2.596899 4.754387 5.442259 42 H 5.844787 3.434044 6.098096 4.874765 2.130481 43 H 2.445334 6.812472 11.102946 6.169350 6.683881 44 H 7.989671 6.364151 7.067363 4.607781 3.129214 45 H 4.428912 8.667974 12.652645 7.015439 7.899687 46 H 4.904783 7.478056 10.168804 4.045846 6.162181 47 H 6.771399 10.836526 14.517367 8.493463 9.610978 48 H 7.113952 9.933471 12.431701 6.285164 8.261776 6 7 8 9 10 6 N 0.000000 7 N 5.093881 0.000000 8 N 6.965382 2.252685 0.000000 9 N 7.608589 10.732741 12.733414 0.000000 10 C 3.231034 2.969146 4.488066 10.390991 0.000000 11 C 2.494445 4.447381 5.929845 10.046226 1.559949 12 C 3.587404 2.425714 3.605245 10.452491 1.545800 13 C 4.669500 3.409308 4.386262 11.830012 1.533406 14 C 3.018693 5.376510 7.009953 10.085413 2.550058 15 C 1.298410 4.884406 6.488622 8.867695 2.553584 16 C 5.519619 4.296028 4.660127 12.929235 2.574570 17 C 5.495454 3.688776 4.700511 12.221554 2.546878 18 C 1.376538 5.988223 7.756351 6.861724 4.435860 19 C 6.849064 5.215018 5.202916 14.224253 3.864197 20 C 6.830161 4.713692 5.236725 13.573428 3.841978 21 C 6.059533 2.196954 1.323589 12.315347 3.594887 22 C 2.313969 6.459832 7.932384 7.769688 4.804960 23 C 7.391217 5.364004 5.450424 14.494116 4.329288 24 C 2.453236 6.715211 8.616286 5.392293 5.549717 25 C 6.403340 1.322766 1.352570 11.779469 4.116815 26 C 3.743585 7.843465 9.628944 4.830630 6.819516 27 C 2.828324 6.593659 8.676991 4.831220 5.637062 28 C 4.877517 8.717805 10.571879 3.509222 7.924429 29 C 4.213424 7.607627 9.709015 3.509459 6.928477 30 C 5.069994 8.616290 10.612943 2.590976 7.976503 31 C 6.464284 9.754710 11.758569 1.162664 9.295763 32 H 3.327767 4.959191 6.082605 10.933769 2.142261 33 H 2.973514 2.730994 4.162070 9.481198 2.159815 34 H 4.068061 3.300852 3.916559 11.132537 2.193591 35 H 2.788844 5.287422 7.161711 9.302587 2.828847 36 H 4.057094 5.499163 6.959216 11.051066 2.764492 37 H 3.250406 6.381109 7.969325 10.119499 3.498868 38 H 3.789004 1.921084 4.050879 9.739662 1.932029 39 H 5.268678 3.537899 4.939567 11.520573 2.709161 40 H 7.581049 6.051610 5.758113 15.063372 4.726865 41 H 7.571779 5.289395 5.822716 13.982371 4.712032 42 H 6.410627 3.226026 2.152659 12.919589 4.004141 43 H 3.358020 7.318695 8.674548 7.741224 5.824121 44 H 7.106061 2.102384 2.149528 11.945241 4.950610 45 H 4.108468 8.207031 9.827559 5.631446 7.095038 46 H 2.446468 5.911056 8.072845 5.650423 4.878986 47 H 5.844313 9.637549 11.410464 3.492106 8.893761 48 H 4.842075 7.792460 9.957101 3.492742 7.270035 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066594 0.000000 15 C 1.504677 2.906203 3.870957 2.486012 0.000000 16 C 3.155066 3.098708 1.395178 3.813336 4.486574 17 C 3.570425 3.635356 1.396260 3.628686 4.915855 18 C 3.672387 4.450073 5.905613 4.275581 2.218706 19 C 4.435434 4.400205 2.450312 4.832648 5.824594 20 C 4.744325 4.800108 2.441085 4.681994 6.168760 21 C 4.896139 2.530894 3.609401 6.111052 5.431425 22 C 3.910861 4.571907 6.187061 4.756949 2.436324 23 C 5.069576 5.082638 2.795977 5.174551 6.526059 24 C 4.938480 5.579400 7.045112 5.325976 3.582492 25 C 5.634062 3.474977 4.213483 6.560472 6.142904 26 C 6.169030 6.680330 8.326390 6.619392 4.728363 27 C 5.218736 5.879426 7.078534 5.346610 4.120673 28 C 7.360458 7.819863 9.434194 7.689485 5.975600 29 C 6.581111 7.145166 8.348400 6.620403 5.505804 30 C 7.542312 8.028155 9.449014 7.694517 6.305355 31 C 8.916470 9.353547 10.749552 8.998832 7.715510 32 H 1.094338 2.812373 2.633425 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762768 1.089946 2.829966 4.230686 3.124617 35 H 2.165285 4.185053 3.537849 1.091004 2.743845 36 H 2.170605 4.234957 2.692041 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718729 38 H 3.220059 2.409689 2.726978 3.781573 3.745991 39 H 3.762050 3.869209 2.130366 3.645978 4.943626 40 H 5.145078 5.084905 3.426300 5.607270 6.464681 41 H 5.629091 5.707683 3.426359 5.391067 7.026978 42 H 5.086417 2.870323 3.919314 6.387191 5.615912 43 H 4.944806 5.449406 7.188718 5.797073 3.496164 44 H 6.481070 4.457977 5.010574 7.275201 6.979244 45 H 6.356976 6.821638 8.581991 6.943433 4.859582 46 H 4.565267 5.319957 6.249241 4.562485 3.713310 47 H 8.300214 8.702433 10.410420 8.674032 6.872180 48 H 7.043976 7.603657 8.609323 6.935438 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640205 6.814406 0.000000 19 C 1.384617 2.782722 7.998781 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286227 6.826593 4.501889 4.967795 22 C 6.654420 7.289133 1.372956 8.007527 8.555846 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917255 7.797272 1.469653 9.267139 9.165169 25 C 4.877481 4.314640 7.252747 5.542811 5.040402 26 C 9.117252 9.143804 2.509709 10.483630 10.510451 27 C 8.134077 7.595445 2.481104 9.431175 8.962654 28 C 10.316554 10.141575 3.778455 11.674553 11.520310 29 C 9.455133 8.764256 3.760558 10.735262 10.121049 30 C 10.473492 9.976809 4.270777 11.794317 11.348977 31 C 11.820103 11.195756 5.699069 13.126223 12.557846 32 H 2.736682 3.856280 4.305576 3.967596 4.823014 33 H 4.135622 4.487364 3.629005 5.466150 5.742806 34 H 2.891525 4.123747 4.787535 4.167549 5.117439 35 H 4.547960 3.839390 4.089618 5.566178 4.988427 36 H 3.346871 3.002571 5.342234 4.128443 3.842499 37 H 4.527266 4.630620 4.294419 5.488916 5.574103 38 H 4.015295 2.893609 4.928916 5.068972 4.213250 39 H 3.351925 1.084164 6.606348 3.866825 2.148122 40 H 2.152413 3.866108 8.650607 1.083441 3.410892 41 H 3.842251 2.165455 8.917689 3.400460 1.084122 42 H 3.676860 4.781646 7.099860 4.361811 5.342962 43 H 7.572987 8.328511 2.219779 8.915399 9.581951 44 H 5.763328 4.862445 7.957144 6.323660 5.493014 45 H 9.229133 9.525474 2.744169 10.600315 10.868289 46 H 7.384951 6.650400 2.668781 8.634368 8.002574 47 H 11.240514 11.164833 4.653910 12.608430 12.543362 48 H 9.804647 8.857527 4.628133 11.028458 10.178979 21 22 23 24 25 21 C 0.000000 22 C 6.865920 0.000000 23 C 5.039610 8.845009 0.000000 24 C 7.829634 2.537068 9.800787 0.000000 25 C 2.089270 7.654280 5.589877 7.957340 0.000000 26 C 8.832617 3.023194 11.093396 1.402932 9.030840 27 C 8.047996 3.775624 9.772365 1.402361 7.829795 28 C 9.883670 4.406604 12.200196 2.424394 9.869720 29 C 9.186450 4.956929 11.007045 2.425275 8.778971 30 C 10.048914 5.215253 12.166258 2.801318 9.758976 31 C 11.281031 6.619915 13.437598 4.229629 10.842811 32 H 4.931905 4.210316 4.841200 5.685562 6.023753 33 H 3.201050 3.814158 6.125388 4.663086 3.870512 34 H 2.644230 4.596508 5.107457 6.057388 4.134354 35 H 6.395112 4.866671 5.723225 4.890121 6.515690 36 H 6.130191 5.780590 4.312065 6.390247 6.560776 37 H 6.992299 4.638646 5.929246 5.349214 7.579695 38 H 3.676268 5.656395 5.115767 5.627231 3.138914 39 H 4.673761 7.271881 3.372220 7.420036 4.258742 40 H 5.013411 8.508985 2.162167 9.982605 6.291846 41 H 5.752770 9.428335 2.144646 9.837156 5.505427 42 H 1.081205 6.933257 5.137686 8.217557 3.149055 43 H 7.602550 1.080620 9.816406 2.947109 8.460671 44 H 3.135041 8.473532 6.176465 8.521527 1.081467 45 H 8.943795 2.725094 11.329513 2.165031 9.367145 46 H 7.484497 4.041592 8.876844 2.146438 7.167205 47 H 10.711741 5.065638 13.185135 3.407463 10.755934 48 H 9.547011 5.899341 11.167892 3.408633 8.921625 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806946 6.137019 8.074145 7.515976 8.388975 33 H 5.702479 5.026048 6.817183 6.260385 7.062916 34 H 7.053594 6.556038 8.283087 7.862524 8.645890 35 H 6.244977 4.653512 7.180742 5.842701 7.012856 36 H 7.699558 6.337431 8.754591 7.578589 8.706221 37 H 6.537551 5.502343 7.626183 6.755794 7.725572 38 H 6.922908 5.327667 7.787130 6.403591 7.564806 39 H 8.795929 7.039974 9.685877 8.116414 9.387833 40 H 11.140758 10.254034 12.380391 11.585565 12.589355 41 H 11.208729 9.502876 12.145385 10.583482 11.865338 42 H 9.153897 8.592598 10.284673 9.786786 10.578044 43 H 2.914422 4.322626 4.250861 5.322120 5.296483 44 H 9.592684 8.247126 10.320179 9.076916 10.086909 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409400 2.159084 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788826 0.000000 33 H 8.383263 3.255803 0.000000 34 H 10.010137 2.600614 1.779354 0.000000 35 H 8.253084 3.058782 4.262404 4.742003 0.000000 36 H 9.983799 2.497200 4.715111 4.522256 1.776199 37 H 9.031810 2.474098 4.856208 4.871228 1.774236 38 H 8.735671 4.031688 2.595637 3.460937 3.485598 39 H 10.538140 4.316428 4.524816 4.583172 3.536984 40 H 13.947928 4.492467 6.144168 4.647936 6.436416 41 H 13.011167 5.802983 6.595909 6.117650 5.550407 42 H 11.856012 4.892688 3.584179 2.543369 6.828185 43 H 6.630469 5.142543 4.653838 5.377274 5.923115 44 H 11.074971 6.955242 4.764896 5.186570 7.110789 45 H 4.579412 6.841223 5.856232 7.034202 6.728362 46 H 4.595253 5.568599 4.593296 6.087334 3.763438 47 H 2.674679 8.952492 7.678697 9.101076 8.210819 48 H 2.674657 8.044199 6.785292 8.413019 6.041924 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982989 4.816796 0.000000 39 H 3.162426 4.703814 2.407401 0.000000 40 H 4.931212 6.133255 6.047592 4.950175 0.000000 41 H 4.514491 6.282097 4.762322 2.498997 4.299214 42 H 6.394158 7.165924 4.506791 5.344431 4.653172 43 H 6.815874 5.598956 6.650988 8.332531 9.348852 44 H 7.244242 8.325867 3.662456 4.640439 7.107571 45 H 8.027136 6.782361 7.417412 9.289689 11.168828 46 H 5.484289 4.851000 4.469618 6.040041 9.508691 47 H 9.750170 8.557843 8.798244 10.735748 13.276470 48 H 7.809720 7.143696 6.524924 8.104744 11.935995 41 42 43 44 45 41 H 0.000000 42 H 6.217651 0.000000 43 H 10.473569 7.597239 0.000000 44 H 5.767287 4.166342 9.282220 0.000000 45 H 11.639312 9.143289 2.246274 10.010381 0.000000 46 H 8.494882 8.088755 4.796008 7.561333 4.296996 47 H 13.190802 11.066120 4.697555 11.211878 2.451821 48 H 10.536379 10.233387 6.345079 9.105728 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868429474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3516 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3484. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2716 1893. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000002872 -0.000001936 2 9 0.000000238 -0.000002219 -0.000000879 3 9 -0.000000330 0.000001116 -0.000000237 4 8 -0.000000098 0.000001313 0.000000577 5 7 -0.000000111 -0.000001088 0.000002841 6 7 0.000000170 -0.000000275 -0.000001233 7 7 -0.000000021 0.000000244 0.000003396 8 7 -0.000000114 -0.000001226 0.000004782 9 7 -0.000000269 0.000002464 -0.000000071 10 6 -0.000000221 -0.000000005 0.000000077 11 6 0.000000094 -0.000000397 -0.000001487 12 6 0.000000128 -0.000001271 0.000001113 13 6 -0.000000374 0.000000303 -0.000000227 14 6 0.000000018 0.000000959 -0.000002711 15 6 0.000000244 -0.000000948 -0.000001489 16 6 0.000000424 -0.000000741 -0.000000379 17 6 -0.000000015 0.000001748 0.000000666 18 6 0.000000158 -0.000000979 -0.000001482 19 6 0.000000286 -0.000000614 -0.000000132 20 6 -0.000000142 0.000002137 0.000000152 21 6 -0.000000009 -0.000001692 0.000003429 22 6 0.000000473 -0.000002528 -0.000001719 23 6 -0.000000145 0.000000929 -0.000000303 24 6 0.000000141 -0.000000299 -0.000001028 25 6 -0.000000489 0.000000217 0.000004974 26 6 0.000000049 -0.000001143 -0.000001184 27 6 -0.000000080 0.000001259 -0.000000736 28 6 0.000000058 -0.000000500 -0.000000661 29 6 -0.000000404 0.000001916 -0.000000453 30 6 -0.000000095 0.000001143 -0.000000683 31 6 -0.000000110 0.000001901 -0.000000224 32 1 0.000000333 -0.000001264 -0.000002014 33 1 0.000000100 -0.000001371 0.000001362 34 1 0.000000236 -0.000002370 0.000000794 35 1 -0.000000097 0.000001919 -0.000002248 36 1 0.000000041 0.000001456 -0.000002656 37 1 0.000000127 0.000000687 -0.000003796 38 1 -0.000000254 0.000001441 0.000001680 39 1 -0.000000397 0.000002662 0.000000657 40 1 0.000000146 -0.000001516 -0.000000742 41 1 -0.000000466 0.000003201 0.000000471 42 1 0.000000153 -0.000002883 0.000003109 43 1 0.000000534 -0.000003467 -0.000001813 44 1 -0.000000410 0.000000999 0.000005630 45 1 0.000000416 -0.000002318 -0.000001488 46 1 -0.000000143 0.000001877 -0.000000578 47 1 0.000000235 -0.000001068 -0.000000968 48 1 -0.000000358 0.000003159 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 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 0.000000331 RMS 0.000000062 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 74 156 DE= -2.41D-11 DEPred=-5.82D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00226 0.00318 0.00357 0.00469 Eigenvalues --- 0.00584 0.00994 0.01240 0.01482 0.01541 Eigenvalues --- 0.01649 0.01799 0.01920 0.01969 0.02072 Eigenvalues --- 0.02110 0.02135 0.02159 0.02173 0.02197 Eigenvalues --- 0.02203 0.02210 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02937 0.03251 0.03831 0.04822 Eigenvalues --- 0.04936 0.05009 0.05458 0.05589 0.05639 Eigenvalues --- 0.05735 0.05923 0.06494 0.06754 0.07278 Eigenvalues --- 0.07452 0.08198 0.09216 0.09293 0.12311 Eigenvalues --- 0.12861 0.14606 0.15077 0.15864 0.15990 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16038 Eigenvalues --- 0.16079 0.16205 0.16272 0.16833 0.17071 Eigenvalues --- 0.17888 0.18422 0.20652 0.21514 0.22024 Eigenvalues --- 0.22496 0.22811 0.23336 0.23909 0.24084 Eigenvalues --- 0.24242 0.24544 0.24726 0.25001 0.25012 Eigenvalues --- 0.25087 0.25942 0.26588 0.26805 0.27259 Eigenvalues --- 0.28327 0.29190 0.29482 0.31101 0.31551 Eigenvalues --- 0.32517 0.33397 0.33905 0.34410 0.34507 Eigenvalues --- 0.34535 0.34584 0.34826 0.35378 0.35413 Eigenvalues --- 0.35417 0.35479 0.35495 0.35557 0.35586 Eigenvalues --- 0.35706 0.35961 0.35994 0.36197 0.36593 Eigenvalues --- 0.37318 0.41264 0.42291 0.42672 0.42828 Eigenvalues --- 0.43151 0.44419 0.45230 0.45807 0.46396 Eigenvalues --- 0.46820 0.47188 0.47669 0.47708 0.48028 Eigenvalues --- 0.48714 0.49271 0.50682 0.51340 0.52817 Eigenvalues --- 0.53377 0.55342 0.56366 0.57748 0.61736 Eigenvalues --- 0.63891 0.66493 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.28692194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46704179D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 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A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 -0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 -0.00000 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D102 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.888926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701193 2.561148 2 9 0 -3.564279 -1.136589 1.728017 3 9 0 -6.998688 -1.092984 -1.444111 4 8 0 -0.864834 0.296966 -1.249628 5 7 0 -2.136059 2.031915 0.742875 6 7 0 1.551065 -1.019852 0.226879 7 7 0 -1.834028 2.740216 -0.365454 8 7 0 -3.515887 3.729750 0.760052 9 7 0 8.659879 0.910468 -1.678182 10 6 0 -1.554997 -0.206800 -0.135044 11 6 0 -0.884035 -1.559988 0.255000 12 6 0 -1.434388 0.798748 1.032785 13 6 0 -3.029967 -0.450538 -0.476200 14 6 0 -0.801506 -2.504246 -0.945468 15 6 0 0.479777 -1.381598 0.865120 16 6 0 -3.962329 -0.899216 0.459701 17 6 0 -3.507833 -0.231873 -1.769788 18 6 0 2.651019 -0.965455 1.052712 19 6 0 -5.296965 -1.122651 0.166462 20 6 0 -4.838908 -0.442202 -2.115274 21 6 0 -3.140322 2.632346 1.397660 22 6 0 2.402195 -1.304116 2.359771 23 6 0 -5.712388 -0.884583 -1.134767 24 6 0 3.947899 -0.566653 0.487965 25 6 0 -2.691367 3.746112 -0.312022 26 6 0 5.110703 -0.517350 1.271340 27 6 0 4.034042 -0.224420 -0.869264 28 6 0 6.322855 -0.138513 0.720277 29 6 0 5.241334 0.155933 -1.432153 30 6 0 6.395170 0.201081 -0.638460 31 6 0 7.643604 0.592161 -1.211647 32 1 0 -1.525256 -2.012113 1.017885 33 1 0 -0.377260 1.029865 1.187228 34 1 0 -1.850627 0.392102 1.954396 35 1 0 -0.146620 -2.086530 -1.711579 36 1 0 -1.792502 -2.664840 -1.377640 37 1 0 -0.401217 -3.472190 -0.633136 38 1 0 -1.066729 1.250809 -1.305389 39 1 0 -2.801716 0.106057 -2.519863 40 1 0 -5.983991 -1.469863 0.928882 41 1 0 -5.197436 -0.269332 -3.123685 42 1 0 -3.552996 2.246145 2.319372 43 1 0 3.084808 -1.343893 3.196548 44 1 0 -2.712778 4.514255 -1.072988 45 1 0 5.075764 -0.777929 2.323896 46 1 0 3.135991 -0.261197 -1.475373 47 1 0 7.215826 -0.104250 1.335101 48 1 0 5.296916 0.418844 -2.483185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744390 4.675411 0.000000 4 O 4.596136 4.267136 6.292372 0.000000 5 N 5.057206 3.612442 6.180054 2.931915 0.000000 6 N 2.560017 5.332334 8.711822 3.122604 4.813981 7 N 5.913688 4.733498 6.521552 2.773189 1.349557 8 N 7.137400 4.961910 6.344053 4.780262 2.187891 9 N 9.346041 12.853897 15.787949 9.554068 11.120766 10 C 3.849506 2.893564 5.668576 1.404423 2.473907 11 C 2.830277 3.087516 6.363494 2.390095 3.835016 12 C 3.655136 2.960627 6.377704 2.405325 1.448133 13 C 5.008267 2.369542 4.135255 2.417593 2.906508 14 C 3.917966 4.080554 6.375372 2.818388 5.020786 15 C 1.747005 4.142344 7.832196 3.016242 4.302280 16 C 5.222211 1.350340 3.589083 3.734586 3.465109 17 C 6.249051 3.613355 3.610214 2.745119 3.649654 18 C 2.535363 6.254219 9.968312 4.388132 5.656531 19 C 6.530158 2.332563 2.343222 4.864608 4.502762 20 C 7.395756 4.108252 2.353429 4.133881 4.647113 21 C 5.939106 3.807066 6.069657 4.199998 1.340823 22 C 1.710497 6.002165 10.143505 5.124910 5.859966 23 C 7.489832 3.587954 1.339288 4.990794 4.982131 24 C 3.975881 7.635141 11.128240 5.189169 6.620580 25 C 7.055194 5.363255 6.576587 4.013968 2.087977 26 C 4.698414 8.709037 12.423461 6.536470 7.700233 27 C 4.972847 8.081609 11.081787 4.941206 6.764627 28 C 6.072904 9.988349 13.529934 7.465457 8.732954 29 C 6.289798 9.444369 12.303580 6.110524 7.916816 30 C 6.761410 10.323769 13.480324 7.286315 8.834133 31 C 8.185730 11.715240 14.740776 8.513643 10.076450 32 H 2.767328 2.329902 6.071630 3.302971 4.099131 33 H 3.258609 3.891409 7.434631 2.590972 2.072420 34 H 3.393628 2.307541 6.344908 3.353597 2.058699 35 H 4.382897 4.941012 6.928890 2.531854 5.190742 36 H 4.786472 3.888425 5.438706 3.106323 5.164699 37 H 3.829712 4.586397 7.060094 3.847277 5.932811 38 H 5.193006 4.597714 6.379714 0.976569 2.439052 39 H 6.457722 4.491120 4.495500 2.324103 3.846750 40 H 6.933490 2.569960 2.608207 5.837238 5.206114 41 H 8.351488 5.192143 2.596899 4.754389 5.442247 42 H 5.844772 3.434052 6.098064 4.874759 2.130481 43 H 2.445334 6.812482 11.102953 6.169325 6.683864 44 H 7.989625 6.364175 7.067382 4.607778 3.129213 45 H 4.428912 8.667990 12.652650 7.015425 7.899699 46 H 4.904784 7.478077 10.168804 4.045876 6.162264 47 H 6.771398 10.836548 14.517370 8.493461 9.611019 48 H 7.113952 9.933497 12.431701 6.285196 8.261875 6 7 8 9 10 6 N 0.000000 7 N 5.093901 0.000000 8 N 6.965414 2.252685 0.000000 9 N 7.608589 10.732815 12.733524 0.000000 10 C 3.231047 2.969150 4.488063 10.391018 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587439 2.425713 3.605245 10.452562 1.545800 13 C 4.669507 3.409318 4.386257 11.830030 1.533406 14 C 3.018678 5.376514 7.009948 10.085383 2.550058 15 C 1.298410 4.884400 6.488625 8.867695 2.553583 16 C 5.519627 4.296046 4.660133 12.929255 2.574569 17 C 5.495457 3.688779 4.700491 12.221561 2.546878 18 C 1.376538 5.988226 7.756374 6.861725 4.435865 19 C 6.849068 5.215037 5.202921 14.224267 3.864196 20 C 6.830162 4.713699 5.236704 13.573430 3.841978 21 C 6.059570 2.196954 1.323589 12.315454 3.594883 22 C 2.313969 6.459804 7.932377 7.769689 4.804953 23 C 7.391220 5.364018 5.450415 14.494122 4.329288 24 C 2.453237 6.715236 8.616335 5.392293 5.549730 25 C 6.403363 1.322766 1.352570 11.779561 4.116816 26 C 3.743585 7.843477 9.628984 4.830631 6.819525 27 C 2.828324 6.593720 8.677071 4.831220 5.637087 28 C 4.877517 8.717835 10.571939 3.509223 7.924443 29 C 4.213424 7.607702 9.709112 3.509459 6.928505 30 C 5.069994 8.616348 10.613030 2.590976 7.976526 31 C 6.464285 9.754779 11.758670 1.162664 9.295789 32 H 3.327765 4.959194 6.082605 10.933765 2.142262 33 H 2.973558 2.730988 4.162071 9.481282 2.159817 34 H 4.068100 3.300852 3.916560 11.132613 2.193590 35 H 2.788828 5.287427 7.161707 9.302555 2.828847 36 H 4.057081 5.499170 6.959207 11.051037 2.764491 37 H 3.250384 6.381113 7.969322 10.119450 3.498868 38 H 3.789009 1.921083 4.050873 9.739697 1.932030 39 H 5.268678 3.537894 4.939538 11.520576 2.709161 40 H 7.581054 6.051632 5.758125 15.063389 4.726864 41 H 7.571779 5.289398 5.822687 13.982367 4.712032 42 H 6.410671 3.226026 2.152659 12.919705 4.004135 43 H 3.358021 7.318658 8.674534 7.741224 5.824111 44 H 7.106078 2.102384 2.149528 11.945328 4.950612 45 H 4.108468 8.207021 9.827576 5.631447 7.095039 46 H 2.446469 5.911133 8.072935 5.650422 4.879018 47 H 5.844314 9.637570 11.410518 3.492107 8.893773 48 H 4.842075 7.792556 9.957218 3.492742 7.270070 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523997 2.526585 0.000000 14 C 1.529562 3.901769 3.066589 0.000000 15 C 1.504677 2.906209 3.870959 2.486012 0.000000 16 C 3.155063 3.098709 1.395178 3.813322 4.486577 17 C 3.570431 3.635351 1.396259 3.628690 4.915857 18 C 3.672386 4.450097 5.905618 4.275574 2.218706 19 C 4.435432 4.400204 2.450312 4.832633 5.824597 20 C 4.744330 4.800103 2.441085 4.681996 6.168762 21 C 4.896138 2.530894 3.609392 6.111046 5.431433 22 C 3.910861 4.571903 6.187060 4.756955 2.436324 23 C 5.069578 5.082635 2.795977 5.174544 6.526062 24 C 4.938479 5.579441 7.045121 5.325961 3.582492 25 C 5.634063 3.474976 4.213488 6.560473 6.142901 26 C 6.169029 6.680362 8.326396 6.619382 4.728362 27 C 5.218735 5.879489 7.078549 5.346583 4.120673 28 C 7.360457 7.819906 9.434204 7.689469 5.975600 29 C 6.581110 7.145236 8.348418 6.620373 5.505805 30 C 7.542312 8.028216 9.449029 7.694492 6.305355 31 C 8.916469 9.353614 10.749569 8.998805 7.715510 32 H 1.094338 2.812369 2.633432 2.149596 2.107378 33 H 2.798787 1.093063 3.463444 4.149496 2.579423 34 H 2.762771 1.089947 2.829962 4.230685 3.124631 35 H 2.165285 4.185058 3.537841 1.091003 2.743844 36 H 2.170604 4.234954 2.692033 1.092993 3.440920 37 H 2.162965 4.699324 4.008159 1.093023 2.718731 38 H 3.220058 2.409687 2.726984 3.781577 3.745979 39 H 3.762058 3.869201 2.130365 3.645990 4.943625 40 H 5.145074 5.084907 3.426300 5.607253 6.464685 41 H 5.629098 5.707677 3.426358 5.391073 7.026980 42 H 5.086416 2.870324 3.919296 6.387182 5.615926 43 H 4.944806 5.449395 7.188716 5.797082 3.496164 44 H 6.481071 4.457976 5.010582 7.275203 6.979237 45 H 6.356977 6.821654 8.581994 6.943430 4.859582 46 H 4.565266 5.320029 6.249259 4.562451 3.713310 47 H 8.300213 8.702471 10.410428 8.674019 6.872180 48 H 7.043975 7.603737 8.609344 6.935401 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640213 6.814405 0.000000 19 C 1.384617 2.782722 7.998788 0.000000 20 C 2.758214 1.391172 8.149168 2.424695 0.000000 21 C 3.745316 4.286204 6.826624 4.501884 4.967770 22 C 6.654425 7.289128 1.372956 8.007534 8.555845 23 C 2.367540 2.385234 8.645125 1.386525 1.385663 24 C 7.917267 7.797274 1.469653 9.267147 9.165169 25 C 4.877496 4.314634 7.252755 5.542828 5.040399 26 C 9.117264 9.143802 2.509709 10.483640 10.510450 27 C 8.134092 7.595452 2.481104 9.431185 8.962657 28 C 10.316569 10.141576 3.778455 11.674565 11.520309 29 C 9.455150 8.764264 3.760558 10.735273 10.121052 30 C 10.473510 9.976815 4.270777 11.794329 11.348978 31 C 11.820123 11.195763 5.699070 13.126237 12.557848 32 H 2.736684 3.856292 4.305575 3.967601 4.823028 33 H 4.135622 4.487361 3.629032 5.466149 5.742804 34 H 2.891522 4.123739 4.787569 4.167545 5.117431 35 H 4.547946 3.839388 4.089609 5.566162 4.988422 36 H 3.346849 3.002577 5.342227 4.128421 3.842501 37 H 4.527252 4.630626 4.294409 5.488902 5.574106 38 H 4.015302 2.893614 4.928906 5.068980 4.213257 39 H 3.351924 1.084164 6.606342 3.866825 2.148122 40 H 2.152413 3.866108 8.650616 1.083441 3.410892 41 H 3.842251 2.165456 8.917686 3.400460 1.084122 42 H 3.676850 4.781615 7.099902 4.361793 5.342926 43 H 7.572992 8.328505 2.219780 8.915407 9.581950 44 H 5.763348 4.862445 7.957144 6.323683 5.493018 45 H 9.229143 9.525470 2.744169 10.600324 10.868287 46 H 7.384967 6.650409 2.668780 8.634378 8.002578 47 H 11.240528 11.164833 4.653910 12.608442 12.543361 48 H 9.804666 8.857538 4.628133 11.028470 10.178982 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039593 8.845013 0.000000 24 C 7.829688 2.537068 9.800791 0.000000 25 C 2.089270 7.654257 5.589885 7.957373 0.000000 26 C 8.832664 3.023194 11.093399 1.402932 9.030861 27 C 8.048078 3.775625 9.772370 1.402361 7.829864 28 C 9.883735 4.406603 12.200200 2.424394 9.869760 29 C 9.186546 4.956929 11.007049 2.425275 8.779056 30 C 10.049002 5.215253 12.166263 2.801318 9.759045 31 C 11.281130 6.619915 13.437604 4.229629 10.842895 32 H 4.931903 4.210318 4.841210 5.685560 6.023755 33 H 3.201052 3.814144 6.125386 4.663137 3.870509 34 H 2.644232 4.596518 5.107450 6.057437 4.134354 35 H 6.395109 4.866674 5.723213 4.890104 6.515690 36 H 6.130178 5.780595 4.312054 6.390233 6.560778 37 H 6.992295 4.638658 5.929240 5.349190 7.579696 38 H 3.676263 5.656365 5.115776 5.627236 3.138911 39 H 4.673733 7.271871 3.372220 7.420033 4.258725 40 H 5.013414 8.508996 2.162167 9.982617 6.291868 41 H 5.752740 9.428333 2.144646 9.837153 5.505418 42 H 1.081205 6.933273 5.137656 8.217622 3.149054 43 H 7.602547 1.080620 9.816410 2.947109 8.460639 44 H 3.135040 8.473501 6.176481 8.521550 1.081467 45 H 8.943823 2.725094 11.329517 2.165031 9.367142 46 H 7.484585 4.041592 8.876848 2.146438 7.167288 47 H 10.711801 5.065637 13.185139 3.407463 10.755965 48 H 9.547122 5.899341 11.167897 3.408633 8.921734 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137017 8.074143 7.515973 8.388972 33 H 5.702516 5.026130 6.817235 6.260473 7.062991 34 H 7.053636 6.556103 8.283140 7.862596 8.645957 35 H 6.244964 4.653481 7.180724 5.842668 7.012829 36 H 7.699548 6.337406 8.754576 7.578560 8.706197 37 H 6.537535 5.502299 7.626157 6.755745 7.725531 38 H 6.922903 5.327698 7.787136 6.403630 7.564830 39 H 8.795922 7.039978 9.685872 8.116419 9.387834 40 H 11.140771 10.254045 12.380406 11.585578 12.589370 41 H 11.208724 9.502874 12.145380 10.583480 11.865334 42 H 9.153958 8.592685 10.284752 9.786888 10.578141 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592694 8.247188 10.320209 9.076996 10.086972 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871954 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383344 3.255795 0.000000 34 H 10.010209 2.600609 1.779354 0.000000 35 H 8.253055 3.058782 4.262417 4.742007 0.000000 36 H 9.983772 2.497201 4.715114 4.522248 1.776199 37 H 9.031765 2.474097 4.856213 4.871228 1.774236 38 H 8.735703 4.031688 2.595635 3.460935 3.485602 39 H 10.538143 4.316441 4.524813 4.583164 3.536990 40 H 13.947944 4.492469 6.144169 4.647933 6.436397 41 H 13.011163 5.802999 6.595906 6.117641 5.550405 42 H 11.856121 4.892684 3.584185 2.543372 6.828179 43 H 6.630469 5.142545 4.653817 5.377280 5.923120 44 H 11.075048 6.955245 4.764891 5.186570 7.110789 45 H 4.579412 6.841224 5.856246 7.034231 6.728358 46 H 4.595253 5.568596 4.593389 6.087403 3.763399 47 H 2.674679 8.952490 7.678740 9.101125 8.210805 48 H 2.674658 8.044195 6.785393 8.413098 6.041884 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982998 4.816799 0.000000 39 H 3.162445 4.703827 2.407402 0.000000 40 H 4.931186 6.133236 6.047602 4.950175 0.000000 41 H 4.514500 6.282106 4.762328 2.498998 4.299214 42 H 6.394138 7.165917 4.506785 5.344398 4.653161 43 H 6.815882 5.598973 6.650952 8.332519 9.348865 44 H 7.244247 8.325868 3.662453 4.640427 7.107600 45 H 8.027134 6.782360 7.417392 9.289679 11.168842 46 H 5.484258 4.850946 4.469666 6.040050 9.508700 47 H 9.750157 8.557823 8.798244 10.735741 13.276486 48 H 7.809685 7.143637 6.524979 8.104753 11.936007 41 42 43 44 45 41 H 0.000000 42 H 6.217610 0.000000 43 H 10.473566 7.597252 0.000000 44 H 5.767286 4.166341 9.282178 0.000000 45 H 11.639307 9.143334 2.246274 10.010366 0.000000 46 H 8.494881 8.088844 4.796008 7.561412 4.296996 47 H 13.190796 11.066195 4.697554 11.211898 2.451821 48 H 10.536377 10.233500 6.345079 9.105836 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760343 0.0623239 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3859356868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2811 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000538 -0.000002913 -0.000001903 2 9 0.000000315 -0.000002228 -0.000000642 3 9 -0.000000048 0.000001186 -0.000000185 4 8 -0.000000325 0.000001444 0.000000606 5 7 0.000000069 -0.000000914 0.000002567 6 7 0.000000062 -0.000000069 -0.000001232 7 7 -0.000000484 0.000000333 0.000003587 8 7 -0.000000124 -0.000001061 0.000004821 9 7 -0.000000308 0.000002477 0.000000030 10 6 0.000000065 0.000000024 -0.000000051 11 6 0.000000149 -0.000000323 -0.000001601 12 6 0.000000050 -0.000001331 0.000001319 13 6 0.000000186 0.000000306 0.000000239 14 6 0.000000028 0.000001058 -0.000002543 15 6 0.000000168 -0.000001029 -0.000001615 16 6 0.000000085 -0.000000809 -0.000000405 17 6 -0.000000303 0.000001761 0.000000167 18 6 0.000000307 -0.000001090 -0.000001292 19 6 -0.000000072 -0.000000540 -0.000000656 20 6 -0.000000291 0.000002051 0.000000258 21 6 -0.000000019 -0.000001931 0.000003657 22 6 0.000000330 -0.000002573 -0.000001720 23 6 -0.000000064 0.000000860 0.000000023 24 6 0.000000051 -0.000000333 -0.000001145 25 6 -0.000000111 0.000000135 0.000004535 26 6 0.000000281 -0.000001142 -0.000001194 27 6 -0.000000120 0.000001195 -0.000000521 28 6 0.000000146 -0.000000377 -0.000001046 29 6 -0.000000114 0.000002002 -0.000000458 30 6 -0.000000188 0.000001100 -0.000000368 31 6 -0.000000180 0.000001864 -0.000000351 32 1 0.000000208 -0.000001300 -0.000001954 33 1 0.000000099 -0.000001422 0.000001311 34 1 0.000000224 -0.000002381 0.000000851 35 1 -0.000000092 0.000001925 -0.000002267 36 1 -0.000000057 0.000001403 -0.000002727 37 1 0.000000165 0.000000657 -0.000003805 38 1 -0.000000253 0.000001301 0.000001662 39 1 -0.000000349 0.000002678 0.000000542 40 1 0.000000260 -0.000001451 -0.000000769 41 1 -0.000000369 0.000003196 0.000000535 42 1 0.000000166 -0.000002951 0.000003209 43 1 0.000000487 -0.000003443 -0.000001876 44 1 -0.000000478 0.000001035 0.000005630 45 1 0.000000316 -0.000002353 -0.000001455 46 1 -0.000000216 0.000001867 -0.000000662 47 1 0.000000164 -0.000001062 -0.000001010 48 1 -0.000000351 0.000003171 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000047 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 74 157 DE= 4.18D-11 DEPred=-1.89D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00218 0.00294 0.00356 0.00463 Eigenvalues --- 0.00580 0.00994 0.01239 0.01482 0.01544 Eigenvalues --- 0.01649 0.01797 0.01918 0.01966 0.02072 Eigenvalues --- 0.02111 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02934 0.03252 0.03831 0.04822 Eigenvalues --- 0.04935 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05924 0.06490 0.06756 0.07278 Eigenvalues --- 0.07449 0.08200 0.09214 0.09293 0.12305 Eigenvalues --- 0.12866 0.14603 0.15078 0.15872 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16038 Eigenvalues --- 0.16080 0.16213 0.16272 0.16842 0.17076 Eigenvalues --- 0.17894 0.18420 0.20661 0.21514 0.22013 Eigenvalues --- 0.22494 0.22809 0.23336 0.23910 0.24097 Eigenvalues --- 0.24243 0.24543 0.24714 0.25001 0.25011 Eigenvalues --- 0.25087 0.25942 0.26595 0.26804 0.27266 Eigenvalues --- 0.28337 0.29202 0.29488 0.31109 0.31546 Eigenvalues --- 0.32518 0.33396 0.33909 0.34409 0.34508 Eigenvalues --- 0.34535 0.34583 0.34826 0.35377 0.35412 Eigenvalues --- 0.35417 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35703 0.35961 0.35997 0.36196 0.36592 Eigenvalues --- 0.37329 0.41261 0.42295 0.42671 0.42822 Eigenvalues --- 0.43150 0.44453 0.45258 0.45811 0.46396 Eigenvalues --- 0.46819 0.47216 0.47668 0.47707 0.48035 Eigenvalues --- 0.48718 0.49255 0.50698 0.51458 0.52825 Eigenvalues --- 0.53390 0.55410 0.56396 0.57758 0.61725 Eigenvalues --- 0.63887 0.66605 1.27032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.25019917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46317168D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 -0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 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0.00001 -0.98475 D11 1.10157 0.00000 0.00000 0.00001 0.00001 1.10158 D12 -3.12223 0.00000 0.00000 0.00001 0.00001 -3.12222 D13 2.11195 0.00000 0.00000 0.00001 0.00001 2.11195 D14 -2.08491 0.00000 0.00000 0.00001 0.00001 -2.08490 D15 -0.02553 0.00000 0.00000 0.00001 0.00001 -0.02552 D16 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D17 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D18 -3.10571 -0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12409 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D24 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92406 0.00000 0.00000 0.00001 0.00001 -0.92405 D31 1.24446 0.00000 0.00000 0.00001 0.00001 1.24446 D32 -2.99049 0.00000 0.00000 0.00001 0.00001 -2.99049 D33 -2.99459 0.00000 0.00000 0.00001 0.00001 -2.99458 D34 -0.82607 0.00000 0.00000 0.00001 0.00001 -0.82606 D35 1.22216 0.00000 0.00000 0.00001 0.00001 1.22217 D36 1.17255 -0.00000 0.00000 0.00001 0.00001 1.17256 D37 -2.94212 -0.00000 0.00000 0.00001 0.00001 -2.94211 D38 -0.89388 0.00000 0.00000 0.00001 0.00001 -0.89388 D39 1.16666 -0.00000 0.00000 0.00000 0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 0.00000 0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 0.00000 0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 0.00000 0.00000 -3.06530 D43 1.13338 0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 0.00000 0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 0.00000 0.00000 0.00000 0.00000 1.13879 D48 -3.09566 0.00000 0.00000 0.00001 0.00001 -3.09565 D49 0.04990 0.00000 0.00000 0.00001 0.00001 0.04991 D50 1.12690 0.00000 0.00000 0.00001 0.00001 1.12691 D51 -2.01073 0.00000 0.00000 0.00001 0.00001 -2.01072 D52 -0.98611 0.00000 0.00000 0.00001 0.00001 -0.98610 D53 2.15945 0.00000 0.00000 0.00001 0.00001 2.15946 D54 1.12691 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 -0.00000 -0.00000 -3.06440 D57 -1.06922 -0.00000 0.00000 -0.00001 -0.00001 -1.06922 D58 3.11139 -0.00000 0.00000 -0.00001 -0.00001 3.11138 D59 1.02266 -0.00000 0.00000 -0.00001 -0.00001 1.02265 D60 -3.11721 0.00000 0.00000 -0.00001 -0.00001 -3.11721 D61 1.06340 0.00000 0.00000 -0.00001 -0.00001 1.06339 D62 -1.02533 -0.00000 0.00000 -0.00001 -0.00001 -1.02534 D63 1.91776 0.00000 0.00000 0.00003 0.00003 1.91780 D64 -1.25113 0.00000 0.00000 0.00003 0.00003 -1.25110 D65 -2.18525 0.00000 0.00000 0.00003 0.00003 -2.18521 D66 0.92904 0.00000 0.00000 0.00003 0.00003 0.92907 D67 -0.12014 0.00000 0.00000 0.00003 0.00003 -0.12011 D68 2.99415 0.00000 0.00000 0.00003 0.00003 2.99418 D69 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D70 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D74 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D75 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 0.00000 0.00000 0.00001 0.00001 3.13853 D87 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11937 -0.00000 0.00000 0.00006 0.00006 -3.11932 D90 0.02246 0.00000 0.00000 0.00006 0.00006 0.02252 D91 0.02103 0.00000 0.00000 0.00006 0.00006 0.02109 D92 -3.12033 0.00000 0.00000 0.00006 0.00006 -3.12026 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14115 D102 0.00193 0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 -0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14142 D106 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 0.00000 -0.00001 -0.00001 3.13978 D112 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 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 0.000058 0.000004 NO Predicted change in Energy=-1.775793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701244 2.561145 2 9 0 -3.564277 -1.136539 1.728037 3 9 0 -6.998697 -1.092974 -1.444080 4 8 0 -0.864834 0.296933 -1.249651 5 7 0 -2.136029 2.031919 0.742840 6 7 0 1.551058 -1.019857 0.226887 7 7 0 -1.834013 2.740200 -0.365505 8 7 0 -3.515844 3.729765 0.760013 9 7 0 8.659850 0.910562 -1.678151 10 6 0 -1.554993 -0.206812 -0.135054 11 6 0 -0.884041 -1.560000 0.255005 12 6 0 -1.434364 0.798751 1.032761 13 6 0 -3.029966 -0.450542 -0.476198 14 6 0 -0.801521 -2.504274 -0.945451 15 6 0 0.479772 -1.381617 0.865123 16 6 0 -3.962329 -0.899190 0.459716 17 6 0 -3.507835 -0.231903 -1.769789 18 6 0 2.651015 -0.965478 1.052717 19 6 0 -5.296969 -1.122619 0.166488 20 6 0 -4.838913 -0.442227 -2.115265 21 6 0 -3.140276 2.632369 1.397633 22 6 0 2.402194 -1.304163 2.359770 23 6 0 -5.712394 -0.884577 -1.134745 24 6 0 3.947891 -0.566658 0.487974 25 6 0 -2.691342 3.746103 -0.312076 26 6 0 5.110711 -0.517434 1.271329 27 6 0 4.034012 -0.224326 -0.869232 28 6 0 6.322858 -0.138572 0.720271 29 6 0 5.241299 0.156052 -1.432116 30 6 0 6.395151 0.201125 -0.638442 31 6 0 7.643579 0.592232 -1.211623 32 1 0 -1.525267 -2.012111 1.017895 33 1 0 -0.377233 1.029861 1.187188 34 1 0 -1.850597 0.392121 1.954382 35 1 0 -0.146635 -2.086571 -1.711569 36 1 0 -1.792518 -2.664869 -1.377619 37 1 0 -0.401235 -3.472216 -0.633108 38 1 0 -1.066727 1.250775 -1.305427 39 1 0 -2.801719 0.106005 -2.519875 40 1 0 -5.983994 -1.469806 0.928919 41 1 0 -5.197442 -0.269377 -3.123679 42 1 0 -3.552937 2.246186 2.319358 43 1 0 3.084808 -1.343948 3.196546 44 1 0 -2.712760 4.514233 -1.073055 45 1 0 5.075790 -0.778098 2.323865 46 1 0 3.135949 -0.261046 -1.475326 47 1 0 7.215842 -0.104370 1.335079 48 1 0 5.296864 0.419042 -2.483129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596160 4.267136 6.292370 0.000000 5 N 5.057242 3.612427 6.180058 2.931916 0.000000 6 N 2.560017 5.332327 8.711819 3.122600 4.813954 7 N 5.913731 4.733480 6.521542 2.773188 1.349557 8 N 7.137434 4.961888 6.344061 4.780266 2.187891 9 N 9.346041 12.853871 15.787939 9.554044 11.120685 10 C 3.849524 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087524 6.363491 2.390096 3.835015 12 C 3.655168 2.960622 6.377708 2.405325 1.448134 13 C 5.008275 2.369542 4.135255 2.417591 2.906509 14 C 3.917950 4.080571 6.375373 2.818387 5.020786 15 C 1.747005 4.142344 7.832192 3.016250 4.302278 16 C 5.222215 1.350340 3.589083 3.734584 3.465102 17 C 6.249056 3.613355 3.610214 2.745117 3.649664 18 C 2.535363 6.254212 9.968309 4.388140 5.656518 19 C 6.530158 2.332563 2.343221 4.864606 4.502759 20 C 7.395757 4.108252 2.353429 4.133878 4.647122 21 C 5.939135 3.807047 6.069672 4.200001 1.340823 22 C 1.710497 6.002163 10.143502 5.124929 5.859981 23 C 7.489831 3.587954 1.339288 4.990792 4.982135 24 C 3.975881 7.635128 11.128236 5.189167 6.620547 25 C 7.055235 5.363233 6.576580 4.013970 2.087977 26 C 4.698415 8.709035 12.423464 6.536488 7.700243 27 C 4.972845 8.081580 11.081772 4.941167 6.764527 28 C 6.072906 9.988341 13.529934 7.465465 8.732944 29 C 6.289797 9.444338 12.303565 6.110483 7.916709 30 C 6.761410 10.323747 13.480315 7.286298 8.834069 31 C 8.185731 11.715215 14.740766 8.513621 10.076376 32 H 2.767325 2.329911 6.071620 3.302971 4.099129 33 H 3.258655 3.891408 7.434634 2.590969 2.072421 34 H 3.393650 2.307538 6.344918 3.353597 2.058699 35 H 4.382886 4.941025 6.928892 2.531851 5.190739 36 H 4.786457 3.888447 5.438710 3.106323 5.164704 37 H 3.829680 4.586418 7.060097 3.847276 5.932811 38 H 5.193041 4.597708 6.379707 0.976569 2.439055 39 H 6.457731 4.491121 4.495499 2.324101 3.846765 40 H 6.933488 2.569959 2.608208 5.837236 5.206106 41 H 8.351488 5.192143 2.596899 4.754386 5.442260 42 H 5.844791 3.434038 6.098091 4.874763 2.130481 43 H 2.445334 6.812479 11.102949 6.169346 6.683883 44 H 7.989670 6.364151 7.067368 4.607780 3.129214 45 H 4.428914 8.668001 12.652659 7.015463 7.899757 46 H 4.904781 7.478037 10.168782 4.045805 6.162118 47 H 6.771401 10.836547 14.517376 8.493480 9.611034 48 H 7.113951 9.933457 12.431679 6.285134 8.261728 6 7 8 9 10 6 N 0.000000 7 N 5.093884 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608588 10.732742 12.733423 0.000000 10 C 3.231036 2.969147 4.488064 10.390990 0.000000 11 C 2.494445 4.447381 5.929843 10.046225 1.559949 12 C 3.587410 2.425714 3.605245 10.452497 1.545801 13 C 4.669500 3.409310 4.386259 11.830008 1.533405 14 C 3.018692 5.376512 7.009950 10.085410 2.550058 15 C 1.298410 4.884406 6.488623 8.867694 2.553584 16 C 5.519620 4.296030 4.660124 12.929234 2.574570 17 C 5.495451 3.688778 4.700508 12.221546 2.546877 18 C 1.376538 5.988228 7.756361 6.861724 4.435862 19 C 6.849064 5.215022 5.202914 14.224250 3.864197 20 C 6.830158 4.713696 5.236722 13.573419 3.841977 21 C 6.059539 2.196954 1.323589 12.315358 3.594885 22 C 2.313969 6.459833 7.932391 7.769689 4.804961 23 C 7.391216 5.364008 5.450422 14.494109 4.329288 24 C 2.453236 6.715218 8.616299 5.392293 5.549719 25 C 6.403344 1.322766 1.352570 11.779474 4.116815 26 C 3.743584 7.843507 9.628998 4.830630 6.819532 27 C 2.828323 6.593624 8.676958 4.831220 5.637047 28 C 4.877517 8.717842 10.571928 3.509222 7.924441 29 C 4.213423 7.607595 9.708986 3.509460 6.928464 30 C 5.069993 8.616294 10.612954 2.590976 7.976503 31 C 6.464283 9.754713 11.758579 1.162664 9.295762 32 H 3.327767 4.959191 6.082601 10.933768 2.142260 33 H 2.973521 2.730992 4.162072 9.481206 2.159815 34 H 4.068068 3.300852 3.916559 11.132545 2.193591 35 H 2.788844 5.287423 7.161707 9.302585 2.828845 36 H 4.057093 5.499169 6.959214 11.051064 2.764495 37 H 3.250401 6.381110 7.969323 10.119492 3.498868 38 H 3.789004 1.921084 4.050877 9.739659 1.932029 39 H 5.268675 3.537902 4.939563 11.520563 2.709161 40 H 7.581049 6.051614 5.758111 15.063370 4.726864 41 H 7.571774 5.289399 5.822713 13.982358 4.712031 42 H 6.410635 3.226026 2.152659 12.919603 4.004138 43 H 3.358020 7.318693 8.674553 7.741225 5.824121 44 H 7.106064 2.102384 2.149528 11.945243 4.950610 45 H 4.108467 8.207100 9.827646 5.631446 7.095064 46 H 2.446467 5.910981 8.072773 5.650423 4.878955 47 H 5.844313 9.637605 11.410538 3.492105 8.893781 48 H 4.842074 7.792401 9.957042 3.492743 7.270013 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066591 0.000000 15 C 1.504677 2.906205 3.870957 2.486011 0.000000 16 C 3.155065 3.098708 1.395177 3.813332 4.486575 17 C 3.570424 3.635356 1.396260 3.628683 4.915854 18 C 3.672387 4.450081 5.905615 4.275579 2.218706 19 C 4.435433 4.400206 2.450312 4.832642 5.824595 20 C 4.744323 4.800109 2.441085 4.681990 6.168758 21 C 4.896137 2.530894 3.609398 6.111049 5.431427 22 C 3.910861 4.571912 6.187063 4.756947 2.436324 23 C 5.069575 5.082639 2.795977 5.174545 6.526059 24 C 4.938479 5.579409 7.045112 5.325973 3.582492 25 C 5.634062 3.474977 4.213483 6.560473 6.142905 26 C 6.169029 6.680365 8.326401 6.619376 4.728363 27 C 5.218734 5.879405 7.078520 5.346621 4.120671 28 C 7.360457 7.819892 9.434203 7.689471 5.975600 29 C 6.581110 7.145149 8.348387 6.620411 5.505803 30 C 7.542311 8.028161 9.449012 7.694513 6.305354 31 C 8.916469 9.353553 10.749549 8.998828 7.715509 32 H 1.094338 2.812371 2.633425 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579421 34 H 2.762768 1.089947 2.829966 4.230685 3.124620 35 H 2.165285 4.185054 3.537843 1.091004 2.743846 36 H 2.170605 4.234958 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718727 38 H 3.220059 2.409689 2.726979 3.781575 3.745989 39 H 3.762050 3.869209 2.130366 3.645978 4.943624 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629089 5.707684 3.426358 5.391063 7.026976 42 H 5.086414 2.870323 3.919308 6.387186 5.615915 43 H 4.944806 5.449408 7.188719 5.797073 3.496164 44 H 6.481070 4.457978 5.010574 7.275202 6.979244 45 H 6.356976 6.821694 8.582012 6.943407 4.859583 46 H 4.565266 5.319909 6.249214 4.562511 3.713308 47 H 8.300213 8.702476 10.410435 8.674012 6.872180 48 H 7.043975 7.603623 8.609301 6.935455 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814404 0.000000 19 C 1.384618 2.782722 7.998783 0.000000 20 C 2.758213 1.391171 8.149166 2.424695 0.000000 21 C 3.745313 4.286224 6.826604 4.501886 4.967792 22 C 6.654424 7.289132 1.372956 8.007531 8.555846 23 C 2.367540 2.385235 8.645122 1.386524 1.385663 24 C 7.917257 7.797270 1.469653 9.267140 9.165166 25 C 4.877481 4.314640 7.252753 5.542813 5.040403 26 C 9.117265 9.143811 2.509710 10.483641 10.510457 27 C 8.134066 7.595428 2.481103 9.431164 8.962638 28 C 10.316565 10.141580 3.778455 11.674562 11.520312 29 C 9.455122 8.764238 3.760558 10.735251 10.121032 30 C 10.473492 9.976803 4.270777 11.794315 11.348969 31 C 11.820102 11.195748 5.699069 13.126221 12.557837 32 H 2.736682 3.856281 4.305576 3.967597 4.823015 33 H 4.135622 4.487364 3.629014 5.466151 5.742807 34 H 2.891526 4.123747 4.787545 4.167551 5.117440 35 H 4.547953 3.839382 4.089618 5.566169 4.988417 36 H 3.346865 3.002571 5.342233 4.128434 3.842496 37 H 4.527264 4.630620 4.294412 5.488913 5.574101 38 H 4.015295 2.893610 4.928917 5.068972 4.213251 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917686 3.400460 1.084122 42 H 3.676854 4.781640 7.099872 4.361805 5.342956 43 H 7.572991 8.328510 2.219779 8.915404 9.581951 44 H 5.763329 4.862447 7.957149 6.323663 5.493016 45 H 9.229156 9.525490 2.744169 10.600335 10.868303 46 H 7.384928 6.650370 2.668780 8.634348 8.002548 47 H 11.240530 11.164844 4.653911 12.608445 12.543371 48 H 9.804628 8.857501 4.628133 11.028440 10.178953 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039607 8.845011 0.000000 24 C 7.829647 2.537068 9.800786 0.000000 25 C 2.089270 7.654284 5.589879 7.957349 0.000000 26 C 8.832667 3.023196 11.093403 1.402932 9.030889 27 C 8.047969 3.775624 9.772352 1.402361 7.829759 28 C 9.883716 4.406605 12.200201 2.424394 9.869764 29 C 9.186426 4.956929 11.007030 2.425275 8.778937 30 C 10.048926 5.215254 12.166253 2.801318 9.758982 31 C 11.281042 6.619916 13.437592 4.229629 10.842816 32 H 4.931901 4.210317 4.841201 5.685562 6.023751 33 H 3.201051 3.814162 6.125389 4.663097 3.870512 34 H 2.644230 4.596515 5.107459 6.057398 4.134354 35 H 6.395109 4.866672 5.723215 4.890120 6.515689 36 H 6.130188 5.780589 4.312059 6.390245 6.560779 37 H 6.992297 4.638641 5.929243 5.349205 7.579695 38 H 3.676267 5.656394 5.115768 5.627232 3.138914 39 H 4.673757 7.271879 3.372220 7.420032 4.258741 40 H 5.013409 8.508991 2.162167 9.982608 6.291847 41 H 5.752767 9.428333 2.144646 9.837151 5.505428 42 H 1.081205 6.933267 5.137681 8.217572 3.149055 43 H 7.602557 1.080620 9.816408 2.947109 8.460671 44 H 3.135041 8.473534 6.176469 8.521534 1.081467 45 H 8.943877 2.725097 11.329529 2.165031 9.367225 46 H 7.484434 4.041590 8.876821 2.146438 7.167127 47 H 10.711809 5.065640 13.185145 3.407463 10.756001 48 H 9.546961 5.899341 11.167870 3.408633 8.921560 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137020 8.074143 7.515976 8.388974 33 H 5.702520 5.026026 6.817218 6.260367 7.062925 34 H 7.053628 6.556022 8.283117 7.862511 8.645899 35 H 6.244963 4.653526 7.180730 5.842711 7.012854 36 H 7.699544 6.337442 8.754579 7.578598 8.706218 37 H 6.537520 5.502360 7.626155 6.755807 7.725563 38 H 6.922931 5.327638 7.787149 6.403566 7.564803 39 H 8.795934 7.039955 9.685880 8.116394 9.387825 40 H 11.140770 10.254025 12.380401 11.585555 12.589355 41 H 11.208732 9.502859 12.145385 10.583463 11.865327 42 H 9.153948 8.592575 10.284721 9.786767 10.578058 43 H 2.914424 4.322625 4.250863 5.322120 5.296484 44 H 9.592733 8.247086 10.320223 9.076878 10.086914 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159084 48 H 3.873963 2.147878 3.409599 1.084840 2.157913 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383271 3.255800 0.000000 34 H 10.010145 2.600611 1.779354 0.000000 35 H 8.253082 3.058782 4.262407 4.742003 0.000000 36 H 9.983796 2.497199 4.715114 4.522255 1.776199 37 H 9.031802 2.474100 4.856208 4.871227 1.774236 38 H 8.735668 4.031688 2.595637 3.460938 3.485599 39 H 10.538130 4.316429 4.524816 4.583173 3.536978 40 H 13.947927 4.492467 6.144169 4.647937 6.436407 41 H 13.011155 5.802985 6.595909 6.117651 5.550397 42 H 11.856026 4.892682 3.584181 2.543369 6.828181 43 H 6.630470 5.142543 4.653839 5.377279 5.923116 44 H 11.074974 6.955241 4.764896 5.186570 7.110788 45 H 4.579412 6.841221 5.856296 7.034257 6.728340 46 H 4.595253 5.568600 4.593241 6.087295 3.763470 47 H 2.674679 8.952490 7.678746 9.101119 8.210801 48 H 2.674657 8.044199 6.785256 8.412991 6.041943 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982995 4.816797 0.000000 39 H 3.162432 4.703815 2.407402 0.000000 40 H 4.931203 6.133251 6.047593 4.950175 0.000000 41 H 4.514489 6.282095 4.762323 2.498996 4.299214 42 H 6.394151 7.165920 4.506789 5.344426 4.653166 43 H 6.815873 5.598953 6.650984 8.332529 9.348858 44 H 7.244247 8.325868 3.662455 4.640440 7.107573 45 H 8.027113 6.782313 7.417452 9.289704 11.168848 46 H 5.484314 4.851042 4.469558 6.040009 9.508672 47 H 9.750151 8.557805 8.798275 10.735756 13.276486 48 H 7.809737 7.143724 6.524880 8.104714 11.935978 41 42 43 44 45 41 H 0.000000 42 H 6.217645 0.000000 43 H 10.473568 7.597248 0.000000 44 H 5.767290 4.166342 9.282219 0.000000 45 H 11.639323 9.143372 2.246279 10.010462 0.000000 46 H 8.494854 8.088698 4.796006 7.561251 4.296996 47 H 13.190807 11.066189 4.697559 11.211947 2.451822 48 H 10.536351 10.233344 6.345079 9.105657 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760335 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868331120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3473 3050. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000350 -0.000002852 -0.000002014 2 9 0.000000300 -0.000002227 -0.000000774 3 9 -0.000000151 0.000001148 -0.000000171 4 8 0.000000015 0.000001171 0.000000441 5 7 -0.000000197 -0.000001164 0.000002912 6 7 0.000000097 -0.000000332 -0.000001347 7 7 0.000000151 0.000000195 0.000003257 8 7 -0.000000154 -0.000001196 0.000004911 9 7 -0.000000287 0.000002449 -0.000000101 10 6 -0.000000006 0.000000059 0.000000320 11 6 0.000000132 -0.000000450 -0.000001497 12 6 0.000000130 -0.000001234 0.000001097 13 6 -0.000000285 0.000000382 -0.000000372 14 6 0.000000053 0.000000916 -0.000002826 15 6 0.000000288 -0.000000871 -0.000001384 16 6 0.000000011 -0.000000878 -0.000000200 17 6 -0.000000194 0.000001778 0.000000405 18 6 -0.000000013 -0.000001007 -0.000001394 19 6 0.000000297 -0.000000567 -0.000000254 20 6 -0.000000310 0.000002058 0.000000320 21 6 0.000000018 -0.000001625 0.000003379 22 6 0.000000532 -0.000002555 -0.000001657 23 6 -0.000000095 0.000000969 -0.000000372 24 6 0.000000209 -0.000000288 -0.000000928 25 6 -0.000000587 0.000000140 0.000005071 26 6 0.000000080 -0.000001127 -0.000001138 27 6 -0.000000066 0.000001319 -0.000001058 28 6 0.000000030 -0.000000475 -0.000000703 29 6 -0.000000317 0.000001891 -0.000000342 30 6 0.000000034 0.000001205 -0.000000812 31 6 -0.000000263 0.000001865 -0.000000070 32 1 0.000000336 -0.000001276 -0.000002006 33 1 0.000000071 -0.000001385 0.000001355 34 1 0.000000249 -0.000002362 0.000000738 35 1 -0.000000105 0.000001922 -0.000002223 36 1 0.000000034 0.000001476 -0.000002639 37 1 0.000000099 0.000000710 -0.000003787 38 1 -0.000000293 0.000001549 0.000001723 39 1 -0.000000324 0.000002649 0.000000684 40 1 0.000000181 -0.000001500 -0.000000760 41 1 -0.000000454 0.000003198 0.000000469 42 1 0.000000155 -0.000002821 0.000003067 43 1 0.000000578 -0.000003515 -0.000001784 44 1 -0.000000410 0.000001002 0.000005605 45 1 0.000000420 -0.000002298 -0.000001472 46 1 -0.000000149 0.000001872 -0.000000537 47 1 0.000000207 -0.000001065 -0.000000954 48 1 -0.000000397 0.000003146 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005605 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 0.000000258 RMS 0.000000065 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 74 158 DE= -1.23D-11 DEPred=-1.78D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00056 0.00227 0.00309 0.00356 0.00467 Eigenvalues --- 0.00581 0.00995 0.01240 0.01482 0.01543 Eigenvalues --- 0.01648 0.01796 0.01917 0.01964 0.02072 Eigenvalues --- 0.02111 0.02135 0.02160 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02353 0.02482 Eigenvalues --- 0.02521 0.02936 0.03253 0.03832 0.04820 Eigenvalues --- 0.04936 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05924 0.06490 0.06755 0.07278 Eigenvalues --- 0.07446 0.08197 0.09220 0.09293 0.12312 Eigenvalues --- 0.12849 0.14610 0.15086 0.15877 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16078 0.16215 0.16272 0.16857 0.17074 Eigenvalues --- 0.17893 0.18423 0.20654 0.21514 0.22034 Eigenvalues --- 0.22498 0.22812 0.23336 0.23910 0.24088 Eigenvalues --- 0.24243 0.24555 0.24727 0.25001 0.25010 Eigenvalues --- 0.25087 0.25942 0.26588 0.26806 0.27258 Eigenvalues --- 0.28327 0.29191 0.29485 0.31120 0.31556 Eigenvalues --- 0.32518 0.33399 0.33911 0.34409 0.34507 Eigenvalues --- 0.34535 0.34585 0.34826 0.35378 0.35413 Eigenvalues --- 0.35417 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35705 0.35961 0.35995 0.36198 0.36595 Eigenvalues --- 0.37336 0.41274 0.42293 0.42677 0.42820 Eigenvalues --- 0.43149 0.44449 0.45255 0.45810 0.46390 Eigenvalues --- 0.46823 0.47201 0.47668 0.47708 0.48036 Eigenvalues --- 0.48718 0.49266 0.50697 0.51417 0.52821 Eigenvalues --- 0.53387 0.55425 0.56386 0.57758 0.61755 Eigenvalues --- 0.63919 0.66593 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.97311623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25036 0.74964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 -0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94173 0.00000 -0.00000 0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 0.00000 -0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 -0.00000 0.00000 1.90043 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 -0.00000 0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 -0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 -0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21245 -0.00000 -0.00000 0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 -0.00000 0.00000 2.00195 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07367 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-3.14144 D115 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.243930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701240 2.561137 2 9 0 -3.564274 -1.136558 1.728030 3 9 0 -6.998699 -1.092967 -1.444082 4 8 0 -0.864836 0.296943 -1.249647 5 7 0 -2.136034 2.031915 0.742854 6 7 0 1.551059 -1.019857 0.226880 7 7 0 -1.834016 2.740203 -0.365486 8 7 0 -3.515850 3.729761 0.760037 9 7 0 8.659861 0.910536 -1.678153 10 6 0 -1.554994 -0.206810 -0.135054 11 6 0 -0.884040 -1.560000 0.254996 12 6 0 -1.434368 0.798746 1.032767 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801518 -2.504264 -0.945468 15 6 0 0.479773 -1.381617 0.865115 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507839 -0.231889 -1.769788 18 6 0 2.651015 -0.965474 1.052711 19 6 0 -5.296968 -1.122626 0.166483 20 6 0 -4.838917 -0.442212 -2.115264 21 6 0 -3.140283 2.632360 1.397650 22 6 0 2.402193 -1.304158 2.359765 23 6 0 -5.712396 -0.884572 -1.134747 24 6 0 3.947893 -0.566656 0.487970 25 6 0 -2.691346 3.746106 -0.312051 26 6 0 5.110699 -0.517372 1.271342 27 6 0 4.034030 -0.224388 -0.869251 28 6 0 6.322848 -0.138517 0.720284 29 6 0 5.241319 0.155982 -1.432135 30 6 0 6.395157 0.201114 -0.638444 31 6 0 7.643588 0.592213 -1.211625 32 1 0 -1.525264 -2.012117 1.017883 33 1 0 -0.377238 1.029857 1.187198 34 1 0 -1.850602 0.392109 1.954385 35 1 0 -0.146630 -2.086555 -1.711581 36 1 0 -1.792514 -2.664855 -1.377638 37 1 0 -0.401233 -3.472209 -0.633131 38 1 0 -1.066729 1.250786 -1.305416 39 1 0 -2.801723 0.106026 -2.519871 40 1 0 -5.983993 -1.469821 0.928911 41 1 0 -5.197448 -0.269353 -3.123676 42 1 0 -3.552945 2.246170 2.319372 43 1 0 3.084807 -1.343946 3.196540 44 1 0 -2.712764 4.514242 -1.073024 45 1 0 5.075764 -0.777979 2.323891 46 1 0 3.135977 -0.261152 -1.475358 47 1 0 7.215821 -0.104268 1.335106 48 1 0 5.296896 0.418921 -2.483159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744385 4.675411 0.000000 4 O 4.596154 4.267136 6.292371 0.000000 5 N 5.057231 3.612432 6.180055 2.931916 0.000000 6 N 2.560017 5.332327 8.711821 3.122602 4.813959 7 N 5.913719 4.733485 6.521542 2.773188 1.349557 8 N 7.137423 4.961896 6.344059 4.780266 2.187891 9 N 9.346041 12.853877 15.787948 9.554055 11.120707 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655157 2.960624 6.377706 2.405325 1.448134 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080568 6.375377 2.818386 5.020786 15 C 1.747005 4.142342 7.832193 3.016249 4.302278 16 C 5.222211 1.350340 3.589083 3.734585 3.465104 17 C 6.249054 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968310 4.388139 5.656518 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395755 4.108252 2.353429 4.133879 4.647119 21 C 5.939124 3.807055 6.069669 4.200001 1.340823 22 C 1.710497 6.002158 10.143501 5.124925 5.859973 23 C 7.489829 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635129 11.128238 5.189169 6.620552 25 C 7.055223 5.363240 6.576581 4.013970 2.087977 26 C 4.698414 8.709025 12.423460 6.536476 7.700215 27 C 4.972846 8.081593 11.081785 4.941192 6.764575 28 C 6.072905 9.988334 13.529932 7.465458 8.732925 29 C 6.289797 9.444351 12.303579 6.110507 7.916757 30 C 6.761410 10.323751 13.480322 7.286306 8.834085 31 C 8.185730 11.715221 14.740775 8.513631 10.076395 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258642 3.891408 7.434633 2.590970 2.072421 34 H 3.393641 2.307538 6.344914 3.353597 2.058699 35 H 4.382889 4.941023 6.928898 2.531851 5.190740 36 H 4.786462 3.888444 5.438713 3.106319 5.164701 37 H 3.829690 4.586412 7.060098 3.847275 5.932811 38 H 5.193032 4.597710 6.379708 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846761 40 H 6.933484 2.569959 2.608207 5.837237 5.206108 41 H 8.351487 5.192143 2.596899 4.754387 5.442255 42 H 5.844782 3.434045 6.098085 4.874763 2.130481 43 H 2.445334 6.812475 11.102948 6.169342 6.683876 44 H 7.989657 6.364158 7.067370 4.607780 3.129213 45 H 4.428912 8.667981 12.652648 7.015438 7.899697 46 H 4.904783 7.478061 10.168802 4.045852 6.162201 47 H 6.771399 10.836534 14.517369 8.493465 9.610996 48 H 7.113952 9.933478 12.431700 6.285172 8.261802 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965393 2.252685 0.000000 9 N 7.608589 10.732765 12.733449 0.000000 10 C 3.231039 2.969148 4.488065 10.391000 0.000000 11 C 2.494444 4.447381 5.929844 10.046226 1.559949 12 C 3.587415 2.425714 3.605245 10.452514 1.545800 13 C 4.669502 3.409311 4.386260 11.830018 1.533405 14 C 3.018689 5.376511 7.009951 10.085404 2.550058 15 C 1.298410 4.884404 6.488623 8.867695 2.553583 16 C 5.519622 4.296034 4.660128 12.929241 2.574570 17 C 5.495455 3.688777 4.700505 12.221556 2.546877 18 C 1.376538 5.988224 7.756359 6.861724 4.435862 19 C 6.849065 5.215024 5.202917 14.224258 3.864196 20 C 6.830161 4.713695 5.236718 13.573429 3.841977 21 C 6.059545 2.196954 1.323589 12.315382 3.594886 22 C 2.313969 6.459823 7.932383 7.769689 4.804958 23 C 7.391218 5.364009 5.450421 14.494118 4.329288 24 C 2.453236 6.715220 8.616302 5.392293 5.549722 25 C 6.403347 1.322766 1.352570 11.779499 4.116815 26 C 3.743585 7.843473 9.628962 4.830630 6.819521 27 C 2.828324 6.593675 8.677013 4.831220 5.637069 28 C 4.877517 8.717819 10.571902 3.509223 7.924435 29 C 4.213424 7.607648 9.709043 3.509460 6.928485 30 C 5.069994 8.616309 10.612971 2.590976 7.976510 31 C 6.464284 9.754732 11.758601 1.162664 9.295771 32 H 3.327767 4.959192 6.082604 10.933768 2.142261 33 H 2.973528 2.730992 4.162071 9.481224 2.159816 34 H 4.068073 3.300852 3.916559 11.132561 2.193591 35 H 2.788839 5.287424 7.161709 9.302578 2.828847 36 H 4.057090 5.499167 6.959213 11.051057 2.764492 37 H 3.250399 6.381110 7.969324 10.119483 3.498868 38 H 3.789006 1.921084 4.050877 9.739674 1.932029 39 H 5.268678 3.537898 4.939558 11.520574 2.709161 40 H 7.581050 6.051618 5.758116 15.063377 4.726864 41 H 7.571778 5.289396 5.822706 13.982370 4.712032 42 H 6.410641 3.226026 2.152659 12.919626 4.004138 43 H 3.358020 7.318684 8.674544 7.741224 5.824118 44 H 7.106067 2.102384 2.149528 11.945269 4.950610 45 H 4.108468 8.207035 9.827573 5.631446 7.095041 46 H 2.446468 5.911073 8.072866 5.650423 4.878993 47 H 5.844313 9.637561 11.410488 3.492106 8.893767 48 H 4.842075 7.792484 9.957132 3.492742 7.270044 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905615 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609398 6.111050 5.431428 22 C 3.910861 4.571906 6.187061 4.756950 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938480 5.579414 7.045115 5.325971 3.582492 25 C 5.634062 3.474977 4.213485 6.560473 6.142903 26 C 6.169029 6.680343 8.326393 6.619387 4.728362 27 C 5.218735 5.879443 7.078538 5.346603 4.120673 28 C 7.360458 7.819879 9.434198 7.689478 5.975600 29 C 6.581111 7.145186 8.348405 6.620395 5.505804 30 C 7.542312 8.028174 9.449019 7.694509 6.305355 31 C 8.916470 9.353568 10.749557 8.998824 7.715510 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089947 2.829965 4.230686 3.124621 35 H 2.165285 4.185055 3.537846 1.091004 2.743845 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220059 2.409689 2.726980 3.781574 3.745987 39 H 3.762052 3.869207 2.130366 3.645982 4.943626 40 H 5.145076 5.084906 3.426300 5.607265 6.464682 41 H 5.629092 5.707681 3.426358 5.391069 7.026978 42 H 5.086416 2.870323 3.919307 6.387187 5.615916 43 H 4.944806 5.449402 7.188718 5.797076 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821648 8.581994 6.943429 4.859582 46 H 4.565267 5.319974 6.249245 4.562477 3.713310 47 H 8.300214 8.702449 10.410424 8.674026 6.872180 48 H 7.043976 7.603679 8.609328 6.935428 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286220 6.826604 4.501887 4.967787 22 C 6.654422 7.289131 1.372956 8.007529 8.555845 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797273 1.469653 9.267141 9.165169 25 C 4.877486 4.314638 7.252750 5.542817 5.040401 26 C 9.117257 9.143804 2.509709 10.483634 10.510451 27 C 8.134081 7.595446 2.481104 9.431177 8.962654 28 C 10.316560 10.141577 3.778455 11.674558 11.520310 29 C 9.455137 8.764257 3.760558 10.735265 10.121049 30 C 10.473498 9.976811 4.270777 11.794321 11.348977 31 C 11.820109 11.195758 5.699070 13.126228 12.557847 32 H 2.736682 3.856283 4.305575 3.967597 4.823018 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123744 4.787546 4.167548 5.117437 35 H 4.547955 3.839388 4.089615 5.566172 4.988424 36 H 3.346864 3.002573 5.342232 4.128435 3.842499 37 H 4.527262 4.630622 4.294415 5.488911 5.574104 38 H 4.015297 2.893611 4.928914 5.068974 4.213252 39 H 3.351925 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676856 4.781635 7.099874 4.361804 5.342950 43 H 7.572989 8.328509 2.219779 8.915401 9.581951 44 H 5.763334 4.862446 7.957145 6.323668 5.493016 45 H 9.229138 9.525474 2.744169 10.600319 10.868290 46 H 7.384954 6.650400 2.668780 8.634370 8.002573 47 H 11.240520 11.164835 4.653910 12.608435 12.543363 48 H 9.804651 8.857529 4.628133 11.028461 10.178978 21 22 23 24 25 21 C 0.000000 22 C 6.865921 0.000000 23 C 5.039604 8.845010 0.000000 24 C 7.829652 2.537068 9.800788 0.000000 25 C 2.089270 7.654274 5.589880 7.957352 0.000000 26 C 8.832636 3.023194 11.093398 1.402932 9.030852 27 C 8.048019 3.775624 9.772366 1.402361 7.829814 28 C 9.883695 4.406603 12.200198 2.424394 9.869737 29 C 9.186477 4.956929 11.007045 2.425275 8.778995 30 C 10.048943 5.215253 12.166259 2.801318 9.758999 31 C 11.281063 6.619915 13.437600 4.229629 10.842838 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814154 6.125388 4.663102 3.870511 34 H 2.644231 4.596511 5.107456 6.057404 4.134354 35 H 6.395110 4.866672 5.723220 4.890116 6.515690 36 H 6.130187 5.780592 4.312061 6.390243 6.560777 37 H 6.992298 4.638649 5.929244 5.349205 7.579696 38 H 3.676266 5.656386 5.115770 5.627234 3.138914 39 H 4.673752 7.271878 3.372220 7.420035 4.258737 40 H 5.013412 8.508989 2.162167 9.982609 6.291853 41 H 5.752760 9.428334 2.144646 9.837155 5.505424 42 H 1.081205 6.933262 5.137676 8.217578 3.149055 43 H 7.602550 1.080620 9.816407 2.947109 8.460661 44 H 3.135041 8.473523 6.176471 8.521535 1.081467 45 H 8.943811 2.725094 11.329516 2.165031 9.367152 46 H 7.484518 4.041592 8.876844 2.146438 7.167224 47 H 10.711766 5.065638 13.185137 3.407463 10.755951 48 H 9.547041 5.899341 11.167892 3.408633 8.921653 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137019 8.074144 7.515975 8.388974 33 H 5.702495 5.026071 6.817202 6.260410 7.062940 34 H 7.053610 6.556057 8.283106 7.862545 8.645911 35 H 6.244972 4.653504 7.180736 5.842692 7.012848 36 H 7.699554 6.337425 8.754585 7.578581 8.706213 37 H 6.537543 5.502331 7.626172 6.755780 7.725558 38 H 6.922910 5.327675 7.787135 6.403602 7.564814 39 H 8.795928 7.039974 9.685877 8.116415 9.387834 40 H 11.140763 10.254037 12.380397 11.585568 12.589360 41 H 11.208728 9.502875 12.145384 10.583481 11.865337 42 H 9.153920 8.592623 10.284702 9.786816 10.578075 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592693 8.247142 10.320193 9.076938 10.086930 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383288 3.255800 0.000000 34 H 10.010160 2.600612 1.779354 0.000000 35 H 8.253075 3.058782 4.262408 4.742004 0.000000 36 H 9.983791 2.497200 4.715112 4.522254 1.776199 37 H 9.031795 2.474098 4.856209 4.871228 1.774236 38 H 8.735682 4.031688 2.595637 3.460937 3.485599 39 H 10.538141 4.316432 4.524815 4.583170 3.536986 40 H 13.947933 4.492467 6.144168 4.647935 6.436409 41 H 13.011166 5.802988 6.595908 6.117648 5.550405 42 H 11.856047 4.892686 3.584181 2.543370 6.828183 43 H 6.630469 5.142544 4.653832 5.377276 5.923117 44 H 11.074996 6.955243 4.764895 5.186570 7.110789 45 H 4.579412 6.841223 5.856242 7.034215 6.728358 46 H 4.595253 5.568599 4.593319 6.087352 3.763430 47 H 2.674679 8.952491 7.678715 9.101095 8.210813 48 H 2.674657 8.044198 6.785319 8.413040 6.041914 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703818 2.407402 0.000000 40 H 4.931203 6.133249 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762324 2.498997 4.299214 42 H 6.394151 7.165921 4.506789 5.344420 4.653168 43 H 6.815876 5.598960 6.650977 8.332528 9.348856 44 H 7.244244 8.325867 3.662455 4.640436 7.107580 45 H 8.027133 6.782356 7.417410 9.289688 11.168833 46 H 5.484283 4.850987 4.469628 6.040042 9.508692 47 H 9.750164 8.557833 8.798248 10.735747 13.276476 48 H 7.809712 7.143681 6.524937 8.104745 11.935997 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473568 7.597244 0.000000 44 H 5.767287 4.166342 9.282207 0.000000 45 H 11.639311 9.143310 2.246274 10.010384 0.000000 46 H 8.494880 8.088777 4.796008 7.561350 4.296996 47 H 13.190801 11.066150 4.697555 11.211892 2.451821 48 H 10.536377 10.233418 6.345079 9.105756 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865562372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1341 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000002889 -0.000001948 2 9 0.000000307 -0.000002225 -0.000000732 3 9 -0.000000127 0.000001159 -0.000000187 4 8 -0.000000141 0.000001325 0.000000554 5 7 -0.000000015 -0.000001051 0.000002691 6 7 0.000000134 -0.000000207 -0.000001299 7 7 -0.000000203 0.000000270 0.000003484 8 7 -0.000000161 -0.000001079 0.000004779 9 7 -0.000000276 0.000002474 -0.000000047 10 6 -0.000000007 0.000000050 0.000000083 11 6 0.000000130 -0.000000383 -0.000001520 12 6 0.000000072 -0.000001254 0.000001183 13 6 -0.000000088 0.000000321 -0.000000040 14 6 0.000000038 0.000000978 -0.000002677 15 6 0.000000182 -0.000000968 -0.000001484 16 6 0.000000083 -0.000000827 -0.000000342 17 6 -0.000000236 0.000001770 0.000000318 18 6 0.000000174 -0.000001031 -0.000001321 19 6 0.000000145 -0.000000558 -0.000000419 20 6 -0.000000291 0.000002063 0.000000275 21 6 0.000000024 -0.000001814 0.000003532 22 6 0.000000428 -0.000002544 -0.000001728 23 6 -0.000000099 0.000000911 -0.000000183 24 6 0.000000094 -0.000000318 -0.000001039 25 6 -0.000000334 0.000000124 0.000004832 26 6 0.000000204 -0.000001132 -0.000001182 27 6 -0.000000101 0.000001265 -0.000000757 28 6 0.000000096 -0.000000447 -0.000000876 29 6 -0.000000223 0.000001965 -0.000000403 30 6 -0.000000076 0.000001138 -0.000000558 31 6 -0.000000243 0.000001855 -0.000000204 32 1 0.000000287 -0.000001279 -0.000001990 33 1 0.000000090 -0.000001397 0.000001341 34 1 0.000000235 -0.000002377 0.000000797 35 1 -0.000000093 0.000001927 -0.000002254 36 1 -0.000000006 0.000001444 -0.000002679 37 1 0.000000132 0.000000678 -0.000003795 38 1 -0.000000264 0.000001415 0.000001688 39 1 -0.000000335 0.000002665 0.000000627 40 1 0.000000208 -0.000001481 -0.000000759 41 1 -0.000000414 0.000003196 0.000000495 42 1 0.000000148 -0.000002892 0.000003161 43 1 0.000000514 -0.000003471 -0.000001846 44 1 -0.000000441 0.000001010 0.000005633 45 1 0.000000385 -0.000002346 -0.000001468 46 1 -0.000000184 0.000001877 -0.000000602 47 1 0.000000181 -0.000001079 -0.000000989 48 1 -0.000000377 0.000003174 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 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 74 159 DE= -8.19D-12 DEPred=-2.24D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00056 0.00217 0.00297 0.00356 0.00466 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01543 Eigenvalues --- 0.01650 0.01797 0.01919 0.01967 0.02072 Eigenvalues --- 0.02111 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02936 0.03252 0.03832 0.04825 Eigenvalues --- 0.04935 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05738 0.05923 0.06489 0.06755 0.07278 Eigenvalues --- 0.07451 0.08200 0.09221 0.09293 0.12310 Eigenvalues --- 0.12865 0.14607 0.15084 0.15890 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16015 0.16040 Eigenvalues --- 0.16080 0.16224 0.16272 0.16850 0.17074 Eigenvalues --- 0.17892 0.18423 0.20667 0.21514 0.22020 Eigenvalues --- 0.22496 0.22811 0.23337 0.23910 0.24094 Eigenvalues --- 0.24244 0.24548 0.24729 0.25002 0.25011 Eigenvalues --- 0.25087 0.25942 0.26595 0.26806 0.27272 Eigenvalues --- 0.28336 0.29218 0.29492 0.31126 0.31558 Eigenvalues --- 0.32518 0.33400 0.33912 0.34410 0.34508 Eigenvalues --- 0.34535 0.34586 0.34827 0.35378 0.35412 Eigenvalues --- 0.35418 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35706 0.35961 0.35997 0.36196 0.36594 Eigenvalues --- 0.37347 0.41273 0.42298 0.42675 0.42826 Eigenvalues --- 0.43150 0.44488 0.45274 0.45811 0.46400 Eigenvalues --- 0.46821 0.47220 0.47669 0.47708 0.48036 Eigenvalues --- 0.48734 0.49262 0.50709 0.51496 0.52827 Eigenvalues --- 0.53389 0.55425 0.56398 0.57761 0.61750 Eigenvalues --- 0.63902 0.66667 1.27036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.24718933D-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: 0.61972 0.38028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 -0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.536652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701228 2.561144 2 9 0 -3.564276 -1.136562 1.728029 3 9 0 -6.998695 -1.092973 -1.444089 4 8 0 -0.864834 0.296944 -1.249642 5 7 0 -2.136039 2.031916 0.742853 6 7 0 1.551060 -1.019857 0.226883 7 7 0 -1.834015 2.740205 -0.365484 8 7 0 -3.515857 3.729760 0.760028 9 7 0 8.659860 0.910527 -1.678162 10 6 0 -1.554994 -0.206809 -0.135050 11 6 0 -0.884039 -1.559998 0.255002 12 6 0 -1.434372 0.798748 1.032770 13 6 0 -3.029967 -0.450541 -0.476199 14 6 0 -0.801516 -2.504264 -0.945460 15 6 0 0.479774 -1.381612 0.865121 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507836 -0.231889 -1.769788 18 6 0 2.651016 -0.965470 1.052714 19 6 0 -5.296967 -1.122631 0.166479 20 6 0 -4.838913 -0.442213 -2.115266 21 6 0 -3.140292 2.632360 1.397642 22 6 0 2.402194 -1.304148 2.359769 23 6 0 -5.712393 -0.884576 -1.134752 24 6 0 3.947893 -0.566655 0.487970 25 6 0 -2.691347 3.746106 -0.312055 26 6 0 5.110705 -0.517393 1.271335 27 6 0 4.034024 -0.224368 -0.869246 28 6 0 6.322854 -0.138539 0.720276 29 6 0 5.241313 0.156000 -1.432132 30 6 0 6.395157 0.201110 -0.638448 31 6 0 7.643588 0.592207 -1.211631 32 1 0 -1.525263 -2.012115 1.017890 33 1 0 -0.377243 1.029860 1.187204 34 1 0 -1.850609 0.392111 1.954387 35 1 0 -0.146628 -2.086556 -1.711574 36 1 0 -1.792512 -2.664856 -1.377630 37 1 0 -0.401230 -3.472208 -0.633122 38 1 0 -1.066726 1.250787 -1.305411 39 1 0 -2.801719 0.106027 -2.519870 40 1 0 -5.983993 -1.469828 0.928906 41 1 0 -5.197443 -0.269354 -3.123679 42 1 0 -3.552960 2.246169 2.319362 43 1 0 3.084808 -1.343931 3.196545 44 1 0 -2.712760 4.514242 -1.073028 45 1 0 5.075775 -0.778017 2.323880 46 1 0 3.135967 -0.261116 -1.475348 47 1 0 7.215831 -0.104308 1.335092 48 1 0 5.296886 0.418954 -2.483153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057228 3.612435 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711820 3.122600 4.813963 7 N 5.913714 4.733490 6.521546 2.773188 1.349557 8 N 7.137421 4.961900 6.344056 4.780264 2.187891 9 N 9.346041 12.853879 15.787943 9.554052 11.120713 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087519 6.363493 2.390095 3.835016 12 C 3.655155 2.960625 6.377705 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080563 6.375375 2.818387 5.020785 15 C 1.747005 4.142342 7.832194 3.016247 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465105 17 C 6.249055 3.613355 3.610214 2.745118 3.649658 18 C 2.535363 6.254212 9.968310 4.388135 5.656521 19 C 6.530157 2.332563 2.343221 4.864607 4.502760 20 C 7.395757 4.108252 2.353429 4.133880 4.647117 21 C 5.939124 3.807058 6.069663 4.199999 1.340823 22 C 1.710497 6.002162 10.143503 5.124921 5.859974 23 C 7.489832 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128237 5.189166 6.620556 25 C 7.055219 5.363245 6.576583 4.013969 2.087977 26 C 4.698414 8.709032 12.423461 6.536477 7.700231 27 C 4.972846 8.081591 11.081779 4.941182 6.764567 28 C 6.072905 9.988340 13.529933 7.465459 8.732940 29 C 6.289797 9.444349 12.303572 6.110499 7.916750 30 C 6.761410 10.323754 13.480319 7.286303 8.834090 31 C 8.185730 11.715223 14.740771 8.513628 10.076401 32 H 2.767327 2.329907 6.071624 3.302971 4.099131 33 H 3.258636 3.891408 7.434632 2.590971 2.072421 34 H 3.393642 2.307539 6.344911 3.353597 2.058699 35 H 4.382890 4.941020 6.928895 2.531851 5.190740 36 H 4.786464 3.888438 5.438711 3.106321 5.164701 37 H 3.829694 4.586408 7.060097 3.847276 5.932811 38 H 5.193026 4.597711 6.379711 0.976569 2.439053 39 H 6.457728 4.491120 4.495499 2.324102 3.846757 40 H 6.933488 2.569960 2.608207 5.837237 5.206110 41 H 8.351489 5.192143 2.596899 4.754388 5.442252 42 H 5.844785 3.434046 6.098076 4.874761 2.130481 43 H 2.445334 6.812479 11.102950 6.169337 6.683875 44 H 7.989652 6.364164 7.067374 4.607779 3.129213 45 H 4.428912 8.667991 12.652653 7.015443 7.899723 46 H 4.904783 7.478053 10.168793 4.045835 6.162179 47 H 6.771399 10.836543 14.517372 8.493468 9.611018 48 H 7.113952 9.933473 12.431690 6.285159 8.261788 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965396 2.252685 0.000000 9 N 7.608588 10.732765 12.733457 0.000000 10 C 3.231039 2.969149 4.488064 10.391000 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587420 2.425713 3.605246 10.452520 1.545800 13 C 4.669502 3.409314 4.386258 11.830016 1.533406 14 C 3.018687 5.376512 7.009950 10.085400 2.550058 15 C 1.298410 4.884402 6.488623 8.867694 2.553583 16 C 5.519622 4.296038 4.660129 12.929241 2.574570 17 C 5.495454 3.688779 4.700499 12.221552 2.546878 18 C 1.376538 5.988223 7.756363 6.861724 4.435862 19 C 6.849065 5.215029 5.202917 14.224256 3.864196 20 C 6.830160 4.713697 5.236712 13.573424 3.841978 21 C 6.059550 2.196954 1.323589 12.315391 3.594885 22 C 2.313969 6.459819 7.932384 7.769689 4.804957 23 C 7.391218 5.364012 5.450418 14.494114 4.329288 24 C 2.453236 6.715219 8.616308 5.392293 5.549722 25 C 6.403349 1.322766 1.352570 11.779501 4.116815 26 C 3.743584 7.843484 9.628982 4.830631 6.819525 27 C 2.828324 6.593660 8.677002 4.831220 5.637063 28 C 4.877517 8.717829 10.571922 3.509223 7.924439 29 C 4.213423 7.607635 9.709034 3.509459 6.928481 30 C 5.069994 8.616309 10.612978 2.590976 7.976510 31 C 6.464284 9.754732 11.758609 1.162664 9.295771 32 H 3.327766 4.959193 6.082605 10.933767 2.142261 33 H 2.973534 2.730990 4.162071 9.481233 2.159816 34 H 4.068080 3.300852 3.916560 11.132570 2.193591 35 H 2.788836 5.287424 7.161707 9.302573 2.828846 36 H 4.057088 5.499168 6.959211 11.051053 2.764492 37 H 3.250396 6.381111 7.969323 10.119478 3.498868 38 H 3.789004 1.921083 4.050875 9.739671 1.932029 39 H 5.268677 3.537898 4.939550 11.520568 2.709161 40 H 7.581051 6.051623 5.758118 15.063377 4.726864 41 H 7.571777 5.289398 5.822698 13.982363 4.712032 42 H 6.410648 3.226026 2.152659 12.919640 4.004136 43 H 3.358020 7.318677 8.674545 7.741224 5.824117 44 H 7.106066 2.102384 2.149528 11.945268 4.950611 45 H 4.108467 8.207055 9.827605 5.631447 7.095049 46 H 2.446468 5.911044 8.072840 5.650422 4.878982 47 H 5.844313 9.637579 11.410517 3.492107 8.893774 48 H 4.842075 7.792463 9.957113 3.492742 7.270037 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486575 17 C 3.570428 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450085 5.905615 4.275577 2.218706 19 C 4.435433 4.400204 2.450312 4.832640 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609395 6.111048 5.431430 22 C 3.910861 4.571907 6.187062 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526060 24 C 4.938479 5.579419 7.045114 5.325968 3.582492 25 C 5.634062 3.474976 4.213486 6.560473 6.142902 26 C 6.169029 6.680357 8.326397 6.619380 4.728362 27 C 5.218735 5.879439 7.078532 5.346605 4.120672 28 C 7.360457 7.819892 9.434201 7.689471 5.975600 29 C 6.581110 7.145183 8.348400 6.620396 5.505804 30 C 7.542311 8.028180 9.449018 7.694505 6.305354 31 C 8.916469 9.353574 10.749556 8.998820 7.715510 32 H 1.094338 2.812371 2.633429 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579421 34 H 2.762770 1.089947 2.829964 4.230686 3.124625 35 H 2.165285 4.185056 3.537844 1.091004 2.743845 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745984 39 H 3.762054 3.869205 2.130365 3.645985 4.943625 40 H 5.145076 5.084906 3.426300 5.607261 6.464683 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919302 6.387185 5.615920 43 H 4.944806 5.449402 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010579 7.275202 6.979240 45 H 6.356975 6.821669 8.582001 6.943419 4.859582 46 H 4.565266 5.319959 6.249234 4.562485 3.713309 47 H 8.300213 8.702467 10.410429 8.674017 6.872180 48 H 7.043975 7.603670 8.609319 6.935432 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745315 4.286213 6.826610 4.501885 4.967780 22 C 6.654424 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797271 1.469653 9.267142 9.165167 25 C 4.877489 4.314636 7.252750 5.542821 5.040400 26 C 9.117262 9.143806 2.509709 10.483638 10.510453 27 C 8.134076 7.595439 2.481104 9.431172 8.962647 28 C 10.316564 10.141577 3.778455 11.674561 11.520310 29 C 9.455133 8.764250 3.760558 10.735260 10.121042 30 C 10.473498 9.976807 4.270777 11.794320 11.348973 31 C 11.820109 11.195754 5.699069 13.126227 12.557842 32 H 2.736683 3.856286 4.305575 3.967598 4.823021 33 H 4.135622 4.487363 3.629019 5.466149 5.742805 34 H 2.891523 4.123742 4.787553 4.167546 5.117434 35 H 4.547952 3.839388 4.089613 5.566169 4.988423 36 H 3.346859 3.002575 5.342230 4.128431 3.842500 37 H 4.527259 4.630624 4.294413 5.488909 5.574105 38 H 4.015298 2.893612 4.928910 5.068976 4.213254 39 H 3.351924 1.084164 6.606344 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781627 7.099883 4.361798 5.342940 43 H 7.572991 8.328509 2.219779 8.915405 9.581951 44 H 5.763339 4.862445 7.957142 6.323673 5.493017 45 H 9.229146 9.525479 2.744168 10.600327 10.868294 46 H 7.384945 6.650388 2.668780 8.634361 8.002562 47 H 11.240526 11.164837 4.653910 12.608441 12.543365 48 H 9.804644 8.857518 4.628133 11.028453 10.178967 21 22 23 24 25 21 C 0.000000 22 C 6.865925 0.000000 23 C 5.039599 8.845012 0.000000 24 C 7.829659 2.537068 9.800787 0.000000 25 C 2.089270 7.654271 5.589881 7.957352 0.000000 26 C 8.832658 3.023194 11.093400 1.402932 9.030867 27 C 8.048012 3.775624 9.772360 1.402361 7.829799 28 C 9.883715 4.406603 12.200199 2.424394 9.869751 29 C 9.186473 4.956929 11.007039 2.425275 8.778982 30 C 10.048952 5.215253 12.166257 2.801318 9.759000 31 C 11.281072 6.619915 13.437597 4.229629 10.842840 32 H 4.931904 4.210318 4.841205 5.685561 6.023754 33 H 3.201052 3.814153 6.125387 4.663109 3.870510 34 H 2.644231 4.596516 5.107453 6.057412 4.134354 35 H 6.395109 4.866672 5.723217 4.890112 6.515689 36 H 6.130183 5.780592 4.312059 6.390240 6.560777 37 H 6.992297 4.638650 5.929243 5.349202 7.579695 38 H 3.676264 5.656380 5.115772 5.627230 3.138912 39 H 4.673744 7.271876 3.372220 7.420032 4.258733 40 H 5.013411 8.508992 2.162167 9.982610 6.291858 41 H 5.752752 9.428334 2.144646 9.837152 5.505422 42 H 1.081205 6.933270 5.137667 8.217589 3.149054 43 H 7.602553 1.080620 9.816409 2.947109 8.460657 44 H 3.135040 8.473518 6.176475 8.521533 1.081467 45 H 8.943844 2.725094 11.329521 2.165031 9.367178 46 H 7.484497 4.041591 8.876834 2.146438 7.167194 47 H 10.711795 5.065638 13.185141 3.407463 10.755973 48 H 9.547027 5.899341 11.167883 3.408633 8.921630 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806945 6.137018 8.074143 7.515975 8.388973 33 H 5.702511 5.026067 6.817218 6.260409 7.062948 34 H 7.053627 6.556055 8.283122 7.862545 8.645920 35 H 6.244964 4.653506 7.180728 5.842692 7.012843 36 H 7.699547 6.337426 8.754579 7.578581 8.706209 37 H 6.537532 5.502336 7.626161 6.755783 7.725554 38 H 6.922913 5.327661 7.787138 6.403590 7.564810 39 H 8.795928 7.039965 9.685876 8.116405 9.387829 40 H 11.140768 10.254033 12.380401 11.585564 12.589360 41 H 11.208728 9.502867 12.145383 10.583472 11.865331 42 H 9.153945 8.592619 10.284726 9.786815 10.578087 43 H 2.914422 4.322626 4.250861 5.322120 5.296483 44 H 9.592705 8.247124 10.320205 9.076921 10.086928 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383297 3.255799 0.000000 34 H 10.010169 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262411 4.742005 0.000000 36 H 9.983787 2.497200 4.715113 4.522252 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735678 4.031688 2.595636 3.460936 3.485600 39 H 10.538135 4.316435 4.524815 4.583167 3.536987 40 H 13.947933 4.492468 6.144168 4.647934 6.436405 41 H 13.011160 5.802992 6.595908 6.117645 5.550405 42 H 11.856061 4.892685 3.584183 2.543371 6.828181 43 H 6.630469 5.142545 4.653829 5.377280 5.923117 44 H 11.074995 6.955244 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856266 7.034239 6.728348 46 H 4.595253 5.568599 4.593304 6.087341 3.763438 47 H 2.674679 8.952490 7.678736 9.101115 8.210804 48 H 2.674657 8.044197 6.785313 8.413036 6.041917 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982994 4.816797 0.000000 39 H 3.162437 4.703821 2.407403 0.000000 40 H 4.931198 6.133245 6.047597 4.950175 0.000000 41 H 4.514496 6.282102 4.762326 2.498997 4.299214 42 H 6.394146 7.165919 4.506787 5.344411 4.653163 43 H 6.815877 5.598963 6.650970 8.332526 9.348860 44 H 7.244245 8.325868 3.662454 4.640433 7.107587 45 H 8.027124 6.782339 7.417420 9.289691 11.168841 46 H 5.484289 4.851002 4.469603 6.040028 9.508685 47 H 9.750155 8.557818 8.798255 10.735748 13.276483 48 H 7.809714 7.143689 6.524920 8.104732 11.935991 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473568 7.597251 0.000000 44 H 5.767287 4.166341 9.282200 0.000000 45 H 11.639315 9.143346 2.246275 10.010408 0.000000 46 H 8.494868 8.088760 4.796008 7.561317 4.296996 47 H 13.190802 11.066182 4.697555 11.211912 2.451821 48 H 10.536365 10.233408 6.345079 9.105727 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866253077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2311 1804. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000002900 -0.000001925 2 9 0.000000290 -0.000002229 -0.000000696 3 9 -0.000000112 0.000001165 -0.000000187 4 8 -0.000000232 0.000001345 0.000000564 5 7 -0.000000058 -0.000000988 0.000002754 6 7 0.000000088 -0.000000159 -0.000001248 7 7 -0.000000226 0.000000263 0.000003419 8 7 -0.000000117 -0.000001178 0.000004839 9 7 -0.000000226 0.000002501 -0.000000047 10 6 -0.000000006 0.000000005 0.000000069 11 6 0.000000125 -0.000000364 -0.000001525 12 6 0.000000071 -0.000001298 0.000001246 13 6 -0.000000026 0.000000318 -0.000000011 14 6 0.000000042 0.000001003 -0.000002631 15 6 0.000000202 -0.000001007 -0.000001545 16 6 0.000000103 -0.000000809 -0.000000393 17 6 -0.000000229 0.000001755 0.000000320 18 6 0.000000206 -0.000001016 -0.000001358 19 6 0.000000116 -0.000000564 -0.000000425 20 6 -0.000000239 0.000002080 0.000000253 21 6 -0.000000022 -0.000001816 0.000003591 22 6 0.000000372 -0.000002584 -0.000001704 23 6 -0.000000127 0.000000895 -0.000000148 24 6 0.000000078 -0.000000314 -0.000001099 25 6 -0.000000290 0.000000201 0.000004740 26 6 0.000000288 -0.000001122 -0.000001151 27 6 -0.000000063 0.000001250 -0.000000752 28 6 0.000000134 -0.000000391 -0.000000980 29 6 -0.000000137 0.000001952 -0.000000376 30 6 -0.000000036 0.000001164 -0.000000564 31 6 -0.000000453 0.000001773 -0.000000147 32 1 0.000000277 -0.000001269 -0.000001996 33 1 0.000000086 -0.000001389 0.000001329 34 1 0.000000247 -0.000002364 0.000000799 35 1 -0.000000096 0.000001922 -0.000002259 36 1 -0.000000017 0.000001431 -0.000002694 37 1 0.000000138 0.000000679 -0.000003799 38 1 -0.000000254 0.000001412 0.000001656 39 1 -0.000000353 0.000002670 0.000000601 40 1 0.000000209 -0.000001476 -0.000000763 41 1 -0.000000411 0.000003197 0.000000501 42 1 0.000000178 -0.000002904 0.000003149 43 1 0.000000495 -0.000003459 -0.000001857 44 1 -0.000000440 0.000001013 0.000005618 45 1 0.000000392 -0.000002326 -0.000001457 46 1 -0.000000192 0.000001837 -0.000000611 47 1 0.000000157 -0.000001055 -0.000000981 48 1 -0.000000377 0.000003151 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000028 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 74 160 DE= 2.27D-11 DEPred=-4.54D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00057 0.00226 0.00301 0.00356 0.00464 Eigenvalues --- 0.00580 0.00994 0.01240 0.01482 0.01544 Eigenvalues --- 0.01648 0.01796 0.01916 0.01963 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02934 0.03253 0.03831 0.04818 Eigenvalues --- 0.04936 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05924 0.06488 0.06756 0.07278 Eigenvalues --- 0.07449 0.08198 0.09216 0.09293 0.12307 Eigenvalues --- 0.12866 0.14605 0.15080 0.15878 0.15991 Eigenvalues --- 0.15996 0.16003 0.16009 0.16015 0.16039 Eigenvalues --- 0.16080 0.16220 0.16272 0.16852 0.17081 Eigenvalues --- 0.17897 0.18421 0.20655 0.21514 0.22021 Eigenvalues --- 0.22495 0.22810 0.23336 0.23912 0.24095 Eigenvalues --- 0.24244 0.24559 0.24720 0.25001 0.25011 Eigenvalues --- 0.25087 0.25942 0.26597 0.26805 0.27261 Eigenvalues --- 0.28335 0.29200 0.29487 0.31118 0.31547 Eigenvalues --- 0.32519 0.33398 0.33910 0.34410 0.34509 Eigenvalues --- 0.34535 0.34585 0.34826 0.35377 0.35413 Eigenvalues --- 0.35417 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35703 0.35961 0.35997 0.36201 0.36594 Eigenvalues --- 0.37351 0.41294 0.42303 0.42671 0.42854 Eigenvalues --- 0.43151 0.44481 0.45264 0.45811 0.46394 Eigenvalues --- 0.46818 0.47211 0.47667 0.47707 0.48033 Eigenvalues --- 0.48724 0.49261 0.50691 0.51489 0.52822 Eigenvalues --- 0.53388 0.55442 0.56391 0.57764 0.61750 Eigenvalues --- 0.63903 0.66645 1.27043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.25081823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46611 0.53389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 -0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 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1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 0.00000 -0.00000 1.90043 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 0.00000 -0.00000 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2.14388 0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21245 0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 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0.00000 0.00000 1.13338 D44 -0.96765 0.00000 0.00000 0.00000 0.00000 -0.96765 D45 -0.95887 0.00000 0.00000 0.00000 0.00000 -0.95887 D46 -3.04337 0.00000 0.00000 0.00000 0.00000 -3.04337 D47 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D48 -3.09566 0.00000 0.00000 0.00000 0.00000 -3.09565 D49 0.04991 0.00000 0.00000 0.00000 0.00000 0.04991 D50 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D51 -2.01072 -0.00000 0.00000 0.00000 0.00000 -2.01072 D52 -0.98610 0.00000 0.00000 0.00000 0.00000 -0.98610 D53 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 D54 1.12691 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 -0.00000 0.00000 -0.00000 -1.06922 D58 3.11139 0.00000 -0.00000 0.00000 -0.00000 3.11139 D59 1.02266 0.00000 -0.00000 0.00000 -0.00000 1.02266 D60 -3.11721 -0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 0.00000 0.00000 1.06340 D62 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0.00000 0.00000 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 0.00031 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D86 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D87 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14013 D88 -0.00192 -0.00000 -0.00000 0.00000 -0.00000 -0.00192 D89 -3.11935 -0.00000 -0.00001 0.00000 -0.00001 -3.11936 D90 0.02249 -0.00000 -0.00001 0.00000 -0.00001 0.02248 D91 0.02106 -0.00000 -0.00001 0.00000 -0.00001 0.02105 D92 -3.12029 -0.00000 -0.00001 0.00000 -0.00001 -3.12031 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14115 D102 0.00193 0.00000 -0.00000 0.00000 -0.00000 0.00193 D103 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D104 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D105 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000007 0.000004 NO Predicted change in Energy=-3.579232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701237 2.561140 2 9 0 -3.564275 -1.136558 1.728030 3 9 0 -6.998698 -1.092969 -1.444083 4 8 0 -0.864836 0.296942 -1.249646 5 7 0 -2.136035 2.031915 0.742853 6 7 0 1.551059 -1.019857 0.226881 7 7 0 -1.834015 2.740203 -0.365487 8 7 0 -3.515850 3.729761 0.760033 9 7 0 8.659859 0.910537 -1.678155 10 6 0 -1.554994 -0.206810 -0.135053 11 6 0 -0.884040 -1.559999 0.254998 12 6 0 -1.434369 0.798747 1.032767 13 6 0 -3.029968 -0.450541 -0.476199 14 6 0 -0.801517 -2.504265 -0.945465 15 6 0 0.479773 -1.381616 0.865117 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507838 -0.231890 -1.769788 18 6 0 2.651015 -0.965473 1.052713 19 6 0 -5.296968 -1.122627 0.166483 20 6 0 -4.838916 -0.442214 -2.115264 21 6 0 -3.140284 2.632361 1.397646 22 6 0 2.402193 -1.304156 2.359767 23 6 0 -5.712395 -0.884574 -1.134748 24 6 0 3.947893 -0.566656 0.487970 25 6 0 -2.691345 3.746106 -0.312054 26 6 0 5.110702 -0.517383 1.271339 27 6 0 4.034027 -0.224378 -0.869248 28 6 0 6.322850 -0.138527 0.720281 29 6 0 5.241315 0.155993 -1.432132 30 6 0 6.395157 0.201114 -0.638445 31 6 0 7.643587 0.592214 -1.211626 32 1 0 -1.525264 -2.012116 1.017886 33 1 0 -0.377239 1.029858 1.187198 34 1 0 -1.850603 0.392110 1.954385 35 1 0 -0.146629 -2.086557 -1.711578 36 1 0 -1.792514 -2.664856 -1.377635 37 1 0 -0.401233 -3.472210 -0.633127 38 1 0 -1.066728 1.250785 -1.305415 39 1 0 -2.801722 0.106025 -2.519871 40 1 0 -5.983993 -1.469822 0.928911 41 1 0 -5.197446 -0.269355 -3.123677 42 1 0 -3.552948 2.246172 2.319368 43 1 0 3.084807 -1.343942 3.196542 44 1 0 -2.712761 4.514241 -1.073028 45 1 0 5.075770 -0.777999 2.323886 46 1 0 3.135972 -0.261134 -1.475352 47 1 0 7.215826 -0.104287 1.335100 48 1 0 5.296891 0.418940 -2.483155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596153 4.267136 6.292371 0.000000 5 N 5.057230 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332327 8.711821 3.122602 4.813960 7 N 5.913718 4.733486 6.521544 2.773188 1.349557 8 N 7.137423 4.961897 6.344059 4.780265 2.187891 9 N 9.346041 12.853877 15.787946 9.554053 11.120706 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655157 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917955 4.080567 6.375376 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016249 4.302278 16 C 5.222212 1.350340 3.589083 3.734585 3.465104 17 C 6.249055 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388138 5.656518 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133879 4.647119 21 C 5.939125 3.807056 6.069668 4.200001 1.340823 22 C 1.710497 6.002159 10.143501 5.124924 5.859974 23 C 7.489830 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635129 11.128238 5.189168 6.620552 25 C 7.055222 5.363241 6.576582 4.013969 2.087977 26 C 4.698414 8.709028 12.423461 6.536477 7.700221 27 C 4.972846 8.081591 11.081783 4.941187 6.764569 28 C 6.072905 9.988337 13.529933 7.465459 8.732930 29 C 6.289797 9.444349 12.303576 6.110503 7.916751 30 C 6.761410 10.323752 13.480321 7.286305 8.834084 31 C 8.185730 11.715221 14.740773 8.513629 10.076395 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258641 3.891408 7.434633 2.590970 2.072421 34 H 3.393642 2.307538 6.344913 3.353597 2.058699 35 H 4.382889 4.941023 6.928897 2.531851 5.190740 36 H 4.786462 3.888443 5.438713 3.106319 5.164701 37 H 3.829691 4.586411 7.060098 3.847275 5.932811 38 H 5.193031 4.597711 6.379709 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846760 40 H 6.933485 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754387 5.442255 42 H 5.844784 3.434046 6.098084 4.874763 2.130481 43 H 2.445334 6.812476 11.102949 6.169341 6.683876 44 H 7.989656 6.364160 7.067372 4.607780 3.129213 45 H 4.428913 8.667986 12.652651 7.015442 7.899709 46 H 4.904783 7.478057 10.168798 4.045844 6.162188 47 H 6.771399 10.836538 14.517370 8.493467 9.611005 48 H 7.113952 9.933474 12.431695 6.285165 8.261792 6 7 8 9 10 6 N 0.000000 7 N 5.093887 0.000000 8 N 6.965393 2.252685 0.000000 9 N 7.608588 10.732762 12.733448 0.000000 10 C 3.231039 2.969148 4.488065 10.390999 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587416 2.425713 3.605245 10.452513 1.545800 13 C 4.669502 3.409312 4.386260 11.830016 1.533406 14 C 3.018688 5.376512 7.009951 10.085403 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296035 4.660129 12.929240 2.574570 17 C 5.495455 3.688778 4.700504 12.221554 2.546877 18 C 1.376538 5.988224 7.756360 6.861724 4.435862 19 C 6.849065 5.215026 5.202918 14.224256 3.864196 20 C 6.830161 4.713696 5.236717 13.573427 3.841978 21 C 6.059546 2.196954 1.323589 12.315381 3.594886 22 C 2.313969 6.459822 7.932383 7.769689 4.804958 23 C 7.391218 5.364010 5.450421 14.494116 4.329288 24 C 2.453236 6.715219 8.616303 5.392293 5.549722 25 C 6.403347 1.322766 1.352570 11.779496 4.116815 26 C 3.743585 7.843479 9.628970 4.830630 6.819523 27 C 2.828324 6.593666 8.677005 4.831220 5.637066 28 C 4.877517 8.717823 10.571909 3.509222 7.924436 29 C 4.213424 7.607639 9.709035 3.509459 6.928482 30 C 5.069994 8.616307 10.612971 2.590976 7.976510 31 C 6.464284 9.754730 11.758600 1.162664 9.295770 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973529 2.730991 4.162071 9.481225 2.159816 34 H 4.068075 3.300852 3.916560 11.132562 2.193591 35 H 2.788838 5.287424 7.161709 9.302576 2.828847 36 H 4.057089 5.499167 6.959213 11.051056 2.764492 37 H 3.250398 6.381110 7.969324 10.119483 3.498868 38 H 3.789005 1.921084 4.050876 9.739671 1.932029 39 H 5.268678 3.537898 4.939556 11.520571 2.709161 40 H 7.581051 6.051619 5.758117 15.063376 4.726865 41 H 7.571778 5.289397 5.822705 13.982367 4.712032 42 H 6.410643 3.226026 2.152659 12.919627 4.004138 43 H 3.358020 7.318682 8.674544 7.741225 5.824118 44 H 7.106066 2.102384 2.149528 11.945265 4.950610 45 H 4.108468 8.207046 9.827587 5.631446 7.095045 46 H 2.446468 5.911057 8.072851 5.650422 4.878987 47 H 5.844313 9.637569 11.410500 3.492106 8.893770 48 H 4.842074 7.792471 9.957119 3.492742 7.270040 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450082 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609397 6.111050 5.431428 22 C 3.910861 4.571907 6.187061 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579415 7.045115 5.325970 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680349 8.326395 6.619385 4.728363 27 C 5.218735 5.879439 7.078535 5.346605 4.120673 28 C 7.360458 7.819884 9.434200 7.689476 5.975600 29 C 6.581111 7.145182 8.348402 6.620396 5.505804 30 C 7.542311 8.028174 9.449018 7.694508 6.305354 31 C 8.916469 9.353568 10.749556 8.998823 7.715510 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089947 2.829965 4.230686 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743845 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762053 3.869206 2.130366 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086417 2.870324 3.919306 6.387187 5.615917 43 H 4.944806 5.449402 7.188718 5.797076 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979241 45 H 6.356977 6.821658 8.581998 6.943425 4.859582 46 H 4.565266 5.319965 6.249239 4.562482 3.713309 47 H 8.300214 8.702456 10.410427 8.674022 6.872180 48 H 7.043975 7.603672 8.609323 6.935431 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745316 4.286218 6.826605 4.501887 4.967786 22 C 6.654423 7.289131 1.372956 8.007529 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797272 1.469653 9.267141 9.165169 25 C 4.877487 4.314638 7.252750 5.542818 5.040402 26 C 9.117259 9.143806 2.509709 10.483636 10.510453 27 C 8.134078 7.595443 2.481104 9.431175 8.962651 28 C 10.316561 10.141577 3.778455 11.674559 11.520311 29 C 9.455135 8.764254 3.760558 10.735262 10.121046 30 C 10.473498 9.976810 4.270777 11.794320 11.348975 31 C 11.820109 11.195756 5.699069 13.126227 12.557845 32 H 2.736683 3.856284 4.305575 3.967598 4.823019 33 H 4.135622 4.487363 3.629015 5.466150 5.742806 34 H 2.891524 4.123744 4.787548 4.167548 5.117436 35 H 4.547955 3.839388 4.089614 5.566172 4.988425 36 H 3.346863 3.002573 5.342232 4.128434 3.842499 37 H 4.527261 4.630622 4.294415 5.488911 5.574104 38 H 4.015297 2.893611 4.928913 5.068975 4.213253 39 H 3.351924 1.084164 6.606346 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676856 4.781634 7.099876 4.361804 5.342948 43 H 7.572989 8.328509 2.219779 8.915402 9.581951 44 H 5.763336 4.862446 7.957144 6.323669 5.493017 45 H 9.229142 9.525477 2.744169 10.600323 10.868293 46 H 7.384949 6.650395 2.668780 8.634365 8.002569 47 H 11.240522 11.164836 4.653911 12.608438 12.543365 48 H 9.804647 8.857523 4.628133 11.028457 10.178973 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039604 8.845011 0.000000 24 C 7.829653 2.537068 9.800788 0.000000 25 C 2.089270 7.654273 5.589881 7.957351 0.000000 26 C 8.832644 3.023195 11.093399 1.402932 9.030858 27 C 8.048013 3.775624 9.772363 1.402361 7.829804 28 C 9.883702 4.406604 12.200199 2.424394 9.869742 29 C 9.186471 4.956929 11.007042 2.425275 8.778986 30 C 10.048943 5.215253 12.166258 2.801318 9.758997 31 C 11.281063 6.619915 13.437599 4.229629 10.842836 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814154 6.125388 4.663104 3.870511 34 H 2.644231 4.596513 5.107455 6.057405 4.134354 35 H 6.395110 4.866672 5.723220 4.890115 6.515690 36 H 6.130186 5.780592 4.312061 6.390242 6.560777 37 H 6.992297 4.638649 5.929243 5.349205 7.579696 38 H 3.676266 5.656385 5.115771 5.627232 3.138913 39 H 4.673750 7.271877 3.372220 7.420034 4.258736 40 H 5.013412 8.508990 2.162167 9.982609 6.291854 41 H 5.752759 9.428334 2.144646 9.837155 5.505424 42 H 1.081205 6.933265 5.137674 8.217580 3.149055 43 H 7.602550 1.080620 9.816408 2.947109 8.460660 44 H 3.135041 8.473522 6.176472 8.521534 1.081467 45 H 8.943826 2.725095 11.329519 2.165031 9.367165 46 H 7.484506 4.041591 8.876839 2.146438 7.167207 47 H 10.711777 5.065638 13.185139 3.407463 10.755960 48 H 9.547030 5.899341 11.167888 3.408633 8.921638 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702501 5.026066 6.817208 6.260406 7.062940 34 H 7.053616 6.556053 8.283111 7.862542 8.645913 35 H 6.244968 4.653506 7.180733 5.842693 7.012847 36 H 7.699551 6.337426 8.754583 7.578582 8.706212 37 H 6.537539 5.502335 7.626168 6.755784 7.725558 38 H 6.922912 5.327668 7.787137 6.403595 7.564812 39 H 8.795928 7.039971 9.685877 8.116411 9.387832 40 H 11.140765 10.254035 12.380398 11.585566 12.589360 41 H 11.208729 9.502872 12.145384 10.583477 11.865335 42 H 9.153929 8.592618 10.284710 9.786811 10.578077 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592698 8.247132 10.320198 9.076928 10.086927 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383289 3.255800 0.000000 34 H 10.010161 2.600612 1.779354 0.000000 35 H 8.253074 3.058782 4.262409 4.742005 0.000000 36 H 9.983790 2.497201 4.715112 4.522253 1.776199 37 H 9.031795 2.474098 4.856209 4.871228 1.774236 38 H 8.735679 4.031688 2.595636 3.460937 3.485600 39 H 10.538138 4.316432 4.524815 4.583169 3.536986 40 H 13.947932 4.492467 6.144169 4.647935 6.436409 41 H 13.011163 5.802989 6.595908 6.117647 5.550406 42 H 11.856049 4.892686 3.584182 2.543371 6.828183 43 H 6.630469 5.142544 4.653831 5.377277 5.923116 44 H 11.074992 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856253 7.034226 6.728354 46 H 4.595253 5.568599 4.593308 6.087344 3.763435 47 H 2.674679 8.952491 7.678723 9.101102 8.210809 48 H 2.674657 8.044198 6.785312 8.413035 6.041917 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703819 2.407402 0.000000 40 H 4.931202 6.133248 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394150 7.165921 4.506789 5.344418 4.653167 43 H 6.815876 5.598961 6.650975 8.332527 9.348857 44 H 7.244244 8.325867 3.662455 4.640435 7.107582 45 H 8.027129 6.782349 7.417417 9.289691 11.168837 46 H 5.484286 4.850996 4.469615 6.040036 9.508689 47 H 9.750160 8.557827 8.798252 10.735749 13.276479 48 H 7.809714 7.143687 6.524927 8.104739 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473568 7.597246 0.000000 44 H 5.767288 4.166342 9.282205 0.000000 45 H 11.639314 9.143325 2.246275 10.010397 0.000000 46 H 8.494875 8.088766 4.796008 7.561333 4.296996 47 H 13.190802 11.066161 4.697556 11.211901 2.451821 48 H 10.536372 10.233409 6.345079 9.105739 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865819788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3198 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000439 -0.000002887 -0.000001942 2 9 0.000000305 -0.000002229 -0.000000720 3 9 -0.000000138 0.000001159 -0.000000194 4 8 -0.000000166 0.000001327 0.000000554 5 7 -0.000000082 -0.000001017 0.000002749 6 7 0.000000096 -0.000000202 -0.000001271 7 7 -0.000000169 0.000000271 0.000003452 8 7 -0.000000157 -0.000001154 0.000004867 9 7 -0.000000305 0.000002457 -0.000000028 10 6 -0.000000016 0.000000037 0.000000104 11 6 0.000000142 -0.000000384 -0.000001556 12 6 0.000000101 -0.000001293 0.000001187 13 6 -0.000000066 0.000000328 -0.000000037 14 6 0.000000033 0.000000999 -0.000002661 15 6 0.000000221 -0.000000953 -0.000001516 16 6 0.000000124 -0.000000813 -0.000000358 17 6 -0.000000222 0.000001768 0.000000330 18 6 0.000000177 -0.000001046 -0.000001376 19 6 0.000000109 -0.000000566 -0.000000435 20 6 -0.000000260 0.000002073 0.000000261 21 6 0.000000007 -0.000001792 0.000003504 22 6 0.000000418 -0.000002548 -0.000001690 23 6 -0.000000091 0.000000903 -0.000000154 24 6 0.000000117 -0.000000312 -0.000001059 25 6 -0.000000322 0.000000156 0.000004778 26 6 0.000000175 -0.000001139 -0.000001165 27 6 -0.000000112 0.000001246 -0.000000718 28 6 0.000000086 -0.000000441 -0.000000864 29 6 -0.000000240 0.000001956 -0.000000425 30 6 -0.000000103 0.000001133 -0.000000560 31 6 -0.000000153 0.000001890 -0.000000258 32 1 0.000000270 -0.000001284 -0.000001980 33 1 0.000000088 -0.000001402 0.000001336 34 1 0.000000230 -0.000002375 0.000000805 35 1 -0.000000100 0.000001920 -0.000002247 36 1 -0.000000008 0.000001436 -0.000002685 37 1 0.000000137 0.000000679 -0.000003798 38 1 -0.000000269 0.000001413 0.000001688 39 1 -0.000000353 0.000002668 0.000000617 40 1 0.000000217 -0.000001482 -0.000000759 41 1 -0.000000413 0.000003199 0.000000502 42 1 0.000000161 -0.000002893 0.000003129 43 1 0.000000527 -0.000003467 -0.000001832 44 1 -0.000000443 0.000001027 0.000005619 45 1 0.000000364 -0.000002341 -0.000001474 46 1 -0.000000181 0.000001884 -0.000000604 47 1 0.000000198 -0.000001078 -0.000000983 48 1 -0.000000370 0.000003171 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000015 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 74 161 DE= -1.91D-11 DEPred=-3.58D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00056 0.00219 0.00303 0.00356 0.00467 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01543 Eigenvalues --- 0.01650 0.01797 0.01919 0.01968 0.02072 Eigenvalues --- 0.02111 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02936 0.03252 0.03832 0.04826 Eigenvalues --- 0.04935 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05923 0.06491 0.06755 0.07278 Eigenvalues --- 0.07450 0.08200 0.09221 0.09293 0.12310 Eigenvalues --- 0.12865 0.14607 0.15084 0.15888 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16040 Eigenvalues --- 0.16080 0.16223 0.16272 0.16850 0.17074 Eigenvalues --- 0.17893 0.18424 0.20665 0.21514 0.22022 Eigenvalues --- 0.22496 0.22812 0.23337 0.23910 0.24094 Eigenvalues --- 0.24245 0.24551 0.24730 0.25002 0.25011 Eigenvalues --- 0.25087 0.25942 0.26596 0.26805 0.27270 Eigenvalues --- 0.28336 0.29214 0.29490 0.31123 0.31559 Eigenvalues --- 0.32518 0.33401 0.33911 0.34409 0.34508 Eigenvalues --- 0.34535 0.34586 0.34826 0.35378 0.35412 Eigenvalues --- 0.35417 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35706 0.35961 0.35996 0.36197 0.36594 Eigenvalues --- 0.37347 0.41281 0.42298 0.42677 0.42836 Eigenvalues --- 0.43151 0.44482 0.45270 0.45811 0.46398 Eigenvalues --- 0.46821 0.47213 0.47669 0.47708 0.48036 Eigenvalues --- 0.48728 0.49270 0.50702 0.51495 0.52822 Eigenvalues --- 0.53388 0.55440 0.56395 0.57759 0.61750 Eigenvalues --- 0.63911 0.66667 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.36739341D-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: 0.62555 0.37445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 -0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 -0.00000 0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 0.00000 -0.00000 2.65116 R41 2.65008 0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 -0.00000 -0.00000 0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 0.00000 -0.00000 1.79147 A9 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89319 0.00000 -0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 -0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 0.00000 -3.14144 D115 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? 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 NO Predicted change in Energy=-9.741279D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701229 2.561143 2 9 0 -3.564276 -1.136562 1.728029 3 9 0 -6.998696 -1.092972 -1.444088 4 8 0 -0.864835 0.296945 -1.249643 5 7 0 -2.136038 2.031916 0.742855 6 7 0 1.551060 -1.019856 0.226882 7 7 0 -1.834016 2.740205 -0.365483 8 7 0 -3.515857 3.729759 0.760032 9 7 0 8.659861 0.910527 -1.678160 10 6 0 -1.554995 -0.206809 -0.135051 11 6 0 -0.884039 -1.559998 0.255000 12 6 0 -1.434372 0.798748 1.032770 13 6 0 -3.029968 -0.450541 -0.476199 14 6 0 -0.801516 -2.504263 -0.945463 15 6 0 0.479774 -1.381613 0.865119 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507837 -0.231888 -1.769788 18 6 0 2.651016 -0.965471 1.052713 19 6 0 -5.296968 -1.122631 0.166480 20 6 0 -4.838914 -0.442213 -2.115266 21 6 0 -3.140291 2.632359 1.397646 22 6 0 2.402193 -1.304149 2.359768 23 6 0 -5.712393 -0.884576 -1.134751 24 6 0 3.947894 -0.566656 0.487970 25 6 0 -2.691348 3.746107 -0.312052 26 6 0 5.110704 -0.517386 1.271337 27 6 0 4.034027 -0.224376 -0.869248 28 6 0 6.322852 -0.138532 0.720278 29 6 0 5.241316 0.155992 -1.432134 30 6 0 6.395158 0.201110 -0.638447 31 6 0 7.643589 0.592207 -1.211630 32 1 0 -1.525263 -2.012115 1.017887 33 1 0 -0.377242 1.029860 1.187203 34 1 0 -1.850607 0.392110 1.954387 35 1 0 -0.146628 -2.086555 -1.711576 36 1 0 -1.792512 -2.664855 -1.377633 37 1 0 -0.401231 -3.472207 -0.633125 38 1 0 -1.066727 1.250788 -1.305412 39 1 0 -2.801720 0.106028 -2.519870 40 1 0 -5.983993 -1.469828 0.928906 41 1 0 -5.197444 -0.269353 -3.123679 42 1 0 -3.552957 2.246168 2.319366 43 1 0 3.084807 -1.343933 3.196544 44 1 0 -2.712763 4.514242 -1.073025 45 1 0 5.075772 -0.778003 2.323884 46 1 0 3.135971 -0.261130 -1.475351 47 1 0 7.215829 -0.104295 1.335096 48 1 0 5.296891 0.418940 -2.483156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057227 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711821 3.122602 4.813963 7 N 5.913714 4.733488 6.521546 2.773188 1.349557 8 N 7.137420 4.961899 6.344057 4.780264 2.187891 9 N 9.346041 12.853879 15.787945 9.554054 11.120714 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655155 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917956 4.080565 6.375375 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016247 4.302278 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254212 9.968310 4.388137 5.656521 19 C 6.530156 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133879 4.647118 21 C 5.939123 3.807056 6.069665 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124922 5.859973 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128238 5.189168 6.620557 25 C 7.055219 5.363243 6.576583 4.013969 2.087977 26 C 4.698414 8.709031 12.423461 6.536477 7.700227 27 C 4.972846 8.081592 11.081781 4.941187 6.764572 28 C 6.072905 9.988340 13.529933 7.465459 8.732937 29 C 6.289797 9.444351 12.303574 6.110503 7.916756 30 C 6.761410 10.323754 13.480320 7.286305 8.834091 31 C 8.185730 11.715223 14.740772 8.513630 10.076402 32 H 2.767326 2.329907 6.071624 3.302971 4.099131 33 H 3.258636 3.891408 7.434632 2.590971 2.072421 34 H 3.393640 2.307539 6.344913 3.353597 2.058699 35 H 4.382890 4.941021 6.928896 2.531852 5.190740 36 H 4.786464 3.888440 5.438712 3.106320 5.164701 37 H 3.829694 4.586409 7.060097 3.847276 5.932811 38 H 5.193027 4.597711 6.379710 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846758 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442253 42 H 5.844783 3.434046 6.098079 4.874761 2.130481 43 H 2.445334 6.812477 11.102950 6.169339 6.683874 44 H 7.989652 6.364162 7.067373 4.607779 3.129213 45 H 4.428913 8.667990 12.652652 7.015442 7.899716 46 H 4.904783 7.478057 10.168796 4.045842 6.162190 47 H 6.771399 10.836541 14.517371 8.493468 9.611013 48 H 7.113952 9.933475 12.431693 6.285165 8.261796 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965396 2.252685 0.000000 9 N 7.608588 10.732768 12.733458 0.000000 10 C 3.231040 2.969149 4.488064 10.391001 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587420 2.425713 3.605245 10.452520 1.545800 13 C 4.669503 3.409313 4.386259 11.830017 1.533406 14 C 3.018687 5.376512 7.009950 10.085400 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296037 4.660129 12.929242 2.574570 17 C 5.495455 3.688779 4.700500 12.221554 2.546878 18 C 1.376538 5.988224 7.756363 6.861724 4.435862 19 C 6.849065 5.215028 5.202917 14.224257 3.864196 20 C 6.830161 4.713696 5.236714 13.573426 3.841978 21 C 6.059550 2.196954 1.323589 12.315392 3.594885 22 C 2.313969 6.459820 7.932383 7.769689 4.804957 23 C 7.391218 5.364012 5.450419 14.494116 4.329288 24 C 2.453236 6.715221 8.616308 5.392293 5.549723 25 C 6.403349 1.322766 1.352570 11.779504 4.116815 26 C 3.743584 7.843482 9.628978 4.830630 6.819525 27 C 2.828324 6.593668 8.677009 4.831220 5.637066 28 C 4.877517 8.717828 10.571918 3.509223 7.924438 29 C 4.213424 7.607642 9.709041 3.509459 6.928483 30 C 5.069994 8.616312 10.612979 2.590976 7.976511 31 C 6.464284 9.754735 11.758610 1.162664 9.295772 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973533 2.730990 4.162071 9.481233 2.159816 34 H 4.068079 3.300852 3.916560 11.132569 2.193591 35 H 2.788837 5.287425 7.161708 9.302573 2.828847 36 H 4.057088 5.499168 6.959211 11.051053 2.764492 37 H 3.250396 6.381111 7.969323 10.119478 3.498868 38 H 3.789005 1.921084 4.050876 9.739673 1.932029 39 H 5.268677 3.537898 4.939552 11.520570 2.709161 40 H 7.581051 6.051622 5.758118 15.063377 4.726864 41 H 7.571778 5.289398 5.822701 13.982365 4.712032 42 H 6.410647 3.226026 2.152659 12.919639 4.004137 43 H 3.358020 7.318678 8.674544 7.741225 5.824117 44 H 7.106067 2.102384 2.149528 11.945272 4.950611 45 H 4.108468 8.207050 9.827596 5.631446 7.095047 46 H 2.446468 5.911057 8.072853 5.650422 4.878987 47 H 5.844313 9.637575 11.410510 3.492106 8.893772 48 H 4.842074 7.792474 9.957124 3.492742 7.270040 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486575 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450085 5.905616 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832640 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571907 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526060 24 C 4.938479 5.579419 7.045115 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680354 8.326396 6.619382 4.728362 27 C 5.218735 5.879442 7.078535 5.346603 4.120673 28 C 7.360457 7.819890 9.434201 7.689473 5.975600 29 C 6.581110 7.145186 8.348402 6.620394 5.505804 30 C 7.542311 8.028180 9.449019 7.694506 6.305354 31 C 8.916469 9.353574 10.749557 8.998820 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089947 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762054 3.869206 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086416 2.870324 3.919304 6.387185 5.615919 43 H 4.944806 5.449402 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356976 6.821664 8.582000 6.943423 4.859582 46 H 4.565266 5.319967 6.249238 4.562481 3.713309 47 H 8.300213 8.702463 10.410428 8.674020 6.872180 48 H 7.043975 7.603676 8.609323 6.935429 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286215 6.826609 4.501885 4.967782 22 C 6.654423 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797272 1.469653 9.267142 9.165168 25 C 4.877488 4.314637 7.252751 5.542820 5.040401 26 C 9.117261 9.143806 2.509709 10.483637 10.510453 27 C 8.134079 7.595442 2.481104 9.431175 8.962650 28 C 10.316563 10.141577 3.778455 11.674560 11.520311 29 C 9.455136 8.764253 3.760558 10.735262 10.121045 30 C 10.473499 9.976809 4.270777 11.794321 11.348975 31 C 11.820110 11.195756 5.699069 13.126227 12.557844 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629018 5.466149 5.742805 34 H 2.891524 4.123743 4.787552 4.167547 5.117435 35 H 4.547953 3.839388 4.089613 5.566170 4.988424 36 H 3.346860 3.002574 5.342231 4.128432 3.842499 37 H 4.527260 4.630623 4.294414 5.488909 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781629 7.099881 4.361800 5.342943 43 H 7.572990 8.328508 2.219779 8.915404 9.581951 44 H 5.763337 4.862446 7.957144 6.323672 5.493017 45 H 9.229145 9.525478 2.744169 10.600325 10.868294 46 H 7.384949 6.650393 2.668780 8.634364 8.002566 47 H 11.240525 11.164837 4.653911 12.608440 12.543365 48 H 9.804647 8.857522 4.628133 11.028456 10.178971 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829659 2.537068 9.800788 0.000000 25 C 2.089270 7.654271 5.589881 7.957354 0.000000 26 C 8.832653 3.023195 11.093400 1.402932 9.030864 27 C 8.048017 3.775624 9.772362 1.402361 7.829807 28 C 9.883711 4.406604 12.200199 2.424394 9.869749 29 C 9.186478 4.956929 11.007041 2.425275 8.778990 30 C 10.048952 5.215253 12.166258 2.801318 9.759003 31 C 11.281073 6.619915 13.437598 4.229629 10.842843 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814153 6.125388 4.663109 3.870510 34 H 2.644231 4.596514 5.107454 6.057411 4.134354 35 H 6.395110 4.866672 5.723218 4.890113 6.515689 36 H 6.130184 5.780592 4.312059 6.390240 6.560777 37 H 6.992297 4.638650 5.929243 5.349202 7.579695 38 H 3.676265 5.656382 5.115772 5.627232 3.138913 39 H 4.673747 7.271876 3.372220 7.420033 4.258734 40 H 5.013411 8.508991 2.162167 9.982610 6.291856 41 H 5.752755 9.428334 2.144646 9.837154 5.505423 42 H 1.081205 6.933268 5.137669 8.217588 3.149054 43 H 7.602551 1.080620 9.816408 2.947109 8.460657 44 H 3.135041 8.473519 6.176474 8.521536 1.081467 45 H 8.943835 2.725095 11.329521 2.165031 9.367171 46 H 7.484508 4.041591 8.876838 2.146438 7.167207 47 H 10.711788 5.065638 13.185140 3.407463 10.755968 48 H 9.547035 5.899341 11.167886 3.408633 8.921642 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074144 7.515975 8.388973 33 H 5.702508 5.026071 6.817215 6.260412 7.062947 34 H 7.053622 6.556058 8.283118 7.862547 8.645919 35 H 6.244966 4.653504 7.180730 5.842691 7.012844 36 H 7.699549 6.337424 8.754580 7.578580 8.706210 37 H 6.537535 5.502333 7.626164 6.755781 7.725554 38 H 6.922913 5.327667 7.787138 6.403596 7.564813 39 H 8.795928 7.039969 9.685876 8.116409 9.387831 40 H 11.140767 10.254035 12.380400 11.585566 12.589361 41 H 11.208728 9.502870 12.145384 10.583475 11.865333 42 H 9.153940 8.592623 10.284721 9.786819 10.578087 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592703 8.247133 10.320203 9.076931 10.086932 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383297 3.255799 0.000000 34 H 10.010168 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262410 4.742005 0.000000 36 H 9.983787 2.497201 4.715113 4.522252 1.776199 37 H 9.031791 2.474098 4.856210 4.871228 1.774236 38 H 8.735681 4.031688 2.595636 3.460936 3.485600 39 H 10.538137 4.316434 4.524815 4.583168 3.536987 40 H 13.947934 4.492468 6.144169 4.647935 6.436407 41 H 13.011162 5.802991 6.595908 6.117646 5.550405 42 H 11.856060 4.892685 3.584183 2.543371 6.828181 43 H 6.630469 5.142544 4.653830 5.377278 5.923117 44 H 11.074998 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856260 7.034233 6.728351 46 H 4.595253 5.568598 4.593312 6.087347 3.763434 47 H 2.674679 8.952490 7.678731 9.101110 8.210806 48 H 2.674657 8.044197 6.785318 8.413039 6.041914 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162435 4.703820 2.407402 0.000000 40 H 4.931199 6.133246 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394147 7.165920 4.506788 5.344414 4.653164 43 H 6.815877 5.598963 6.650972 8.332526 9.348859 44 H 7.244245 8.325868 3.662454 4.640434 7.107585 45 H 8.027127 6.782345 7.417417 9.289691 11.168840 46 H 5.484285 4.850995 4.469614 6.040033 9.508688 47 H 9.750158 8.557823 8.798253 10.735748 13.276482 48 H 7.809712 7.143684 6.524928 8.104737 11.935993 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473568 7.597248 0.000000 44 H 5.767287 4.166342 9.282201 0.000000 45 H 11.639314 9.143337 2.246276 10.010401 0.000000 46 H 8.494872 8.088769 4.796008 7.561332 4.296996 47 H 13.190802 11.066174 4.697556 11.211907 2.451821 48 H 10.536369 10.233415 6.345079 9.105741 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865351999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3321 2993. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3516 230. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 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 0.000000445 -0.000002905 -0.000001931 2 9 0.000000306 -0.000002226 -0.000000708 3 9 -0.000000137 0.000001163 -0.000000195 4 8 -0.000000185 0.000001350 0.000000560 5 7 -0.000000054 -0.000001033 0.000002754 6 7 0.000000081 -0.000000176 -0.000001237 7 7 -0.000000230 0.000000266 0.000003460 8 7 -0.000000125 -0.000001134 0.000004848 9 7 -0.000000332 0.000002456 -0.000000004 10 6 -0.000000017 0.000000023 0.000000092 11 6 0.000000136 -0.000000365 -0.000001551 12 6 0.000000092 -0.000001311 0.000001213 13 6 -0.000000049 0.000000322 0.000000005 14 6 0.000000035 0.000001011 -0.000002640 15 6 0.000000227 -0.000000963 -0.000001560 16 6 0.000000137 -0.000000800 -0.000000394 17 6 -0.000000218 0.000001762 0.000000332 18 6 0.000000201 -0.000001045 -0.000001386 19 6 0.000000086 -0.000000561 -0.000000455 20 6 -0.000000253 0.000002073 0.000000249 21 6 0.000000019 -0.000001795 0.000003509 22 6 0.000000415 -0.000002553 -0.000001704 23 6 -0.000000098 0.000000894 -0.000000121 24 6 0.000000100 -0.000000318 -0.000001076 25 6 -0.000000329 0.000000184 0.000004751 26 6 0.000000168 -0.000001139 -0.000001176 27 6 -0.000000123 0.000001225 -0.000000664 28 6 0.000000093 -0.000000440 -0.000000831 29 6 -0.000000284 0.000001953 -0.000000460 30 6 -0.000000162 0.000001116 -0.000000502 31 6 -0.000000028 0.000001923 -0.000000333 32 1 0.000000266 -0.000001285 -0.000001981 33 1 0.000000089 -0.000001400 0.000001333 34 1 0.000000236 -0.000002368 0.000000798 35 1 -0.000000099 0.000001919 -0.000002251 36 1 -0.000000013 0.000001430 -0.000002691 37 1 0.000000142 0.000000672 -0.000003801 38 1 -0.000000265 0.000001394 0.000001681 39 1 -0.000000354 0.000002664 0.000000604 40 1 0.000000218 -0.000001475 -0.000000759 41 1 -0.000000410 0.000003197 0.000000501 42 1 0.000000168 -0.000002901 0.000003147 43 1 0.000000525 -0.000003467 -0.000001835 44 1 -0.000000448 0.000001020 0.000005623 45 1 0.000000360 -0.000002332 -0.000001469 46 1 -0.000000177 0.000001870 -0.000000615 47 1 0.000000201 -0.000001059 -0.000000986 48 1 -0.000000355 0.000003166 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000016 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 74 162 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00057 0.00221 0.00296 0.00356 0.00465 Eigenvalues --- 0.00580 0.00994 0.01240 0.01482 0.01544 Eigenvalues --- 0.01649 0.01796 0.01917 0.01964 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02935 0.03253 0.03832 0.04822 Eigenvalues --- 0.04935 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05738 0.05924 0.06487 0.06755 0.07278 Eigenvalues --- 0.07450 0.08198 0.09221 0.09293 0.12309 Eigenvalues --- 0.12864 0.14607 0.15085 0.15889 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16080 0.16225 0.16272 0.16859 0.17078 Eigenvalues --- 0.17895 0.18423 0.20661 0.21514 0.22023 Eigenvalues --- 0.22496 0.22811 0.23337 0.23911 0.24093 Eigenvalues --- 0.24245 0.24556 0.24727 0.25001 0.25011 Eigenvalues --- 0.25087 0.25942 0.26595 0.26806 0.27266 Eigenvalues --- 0.28334 0.29216 0.29490 0.31126 0.31558 Eigenvalues --- 0.32518 0.33404 0.33912 0.34410 0.34508 Eigenvalues --- 0.34535 0.34587 0.34826 0.35378 0.35413 Eigenvalues --- 0.35418 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35706 0.35961 0.35996 0.36198 0.36594 Eigenvalues --- 0.37366 0.41269 0.42294 0.42679 0.42830 Eigenvalues --- 0.43150 0.44487 0.45261 0.45810 0.46399 Eigenvalues --- 0.46823 0.47213 0.47669 0.47709 0.48039 Eigenvalues --- 0.48738 0.49270 0.50705 0.51519 0.52820 Eigenvalues --- 0.53389 0.55466 0.56395 0.57764 0.61760 Eigenvalues --- 0.63918 0.66683 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.67735310D-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= 5.69058794D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 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0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.535956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750655 -1.701249 2.561133 2 9 0 -3.564272 -1.136559 1.728030 3 9 0 -6.998702 -1.092961 -1.444075 4 8 0 -0.864837 0.296941 -1.249650 5 7 0 -2.136030 2.031913 0.742854 6 7 0 1.551058 -1.019859 0.226877 7 7 0 -1.834014 2.740201 -0.365487 8 7 0 -3.515842 3.729762 0.760041 9 7 0 8.659859 0.910543 -1.678148 10 6 0 -1.554994 -0.206812 -0.135056 11 6 0 -0.884041 -1.560003 0.254992 12 6 0 -1.434365 0.798743 1.032765 13 6 0 -3.029969 -0.450541 -0.476199 14 6 0 -0.801519 -2.504266 -0.945473 15 6 0 0.479772 -1.381621 0.865112 16 6 0 -3.962329 -0.899197 0.459713 17 6 0 -3.507841 -0.231888 -1.769787 18 6 0 2.651014 -0.965477 1.052709 19 6 0 -5.296969 -1.122623 0.166487 20 6 0 -4.838920 -0.442209 -2.115261 21 6 0 -3.140275 2.632361 1.397652 22 6 0 2.402191 -1.304165 2.359762 23 6 0 -5.712398 -0.884568 -1.134743 24 6 0 3.947891 -0.566656 0.487970 25 6 0 -2.691341 3.746106 -0.312049 26 6 0 5.110694 -0.517359 1.271346 27 6 0 4.034032 -0.224399 -0.869254 28 6 0 6.322843 -0.138501 0.720290 29 6 0 5.241321 0.155973 -1.432136 30 6 0 6.395156 0.201118 -0.638441 31 6 0 7.643587 0.592219 -1.211620 32 1 0 -1.525265 -2.012121 1.017879 33 1 0 -0.377234 1.029853 1.187194 34 1 0 -1.850598 0.392106 1.954383 35 1 0 -0.146630 -2.086557 -1.711585 36 1 0 -1.792515 -2.664854 -1.377644 37 1 0 -0.401236 -3.472212 -0.633137 38 1 0 -1.066729 1.250784 -1.305418 39 1 0 -2.801727 0.106026 -2.519871 40 1 0 -5.983993 -1.469818 0.928916 41 1 0 -5.197453 -0.269349 -3.123673 42 1 0 -3.552936 2.246172 2.319375 43 1 0 3.084806 -1.343957 3.196537 44 1 0 -2.712759 4.514241 -1.073023 45 1 0 5.075757 -0.777955 2.323897 46 1 0 3.135981 -0.261173 -1.475363 47 1 0 7.215814 -0.104242 1.335115 48 1 0 5.296901 0.418903 -2.483162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430748 0.000000 3 F 8.744384 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057232 3.612432 6.180055 2.931917 0.000000 6 N 2.560017 5.332325 8.711822 3.122603 4.813956 7 N 5.913721 4.733485 6.521541 2.773188 1.349557 8 N 7.137423 4.961898 6.344061 4.780267 2.187891 9 N 9.346041 12.853874 15.787950 9.554055 11.120699 10 C 3.849519 2.893565 5.668576 1.404423 2.473908 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655159 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917954 4.080569 6.375380 2.818385 5.020786 15 C 1.747005 4.142340 7.832194 3.016250 4.302277 16 C 5.222209 1.350340 3.589083 3.734585 3.465104 17 C 6.249054 3.613356 3.610214 2.745118 3.649661 18 C 2.535363 6.254207 9.968310 4.388139 5.656514 19 C 6.530153 2.332563 2.343221 4.864607 4.502758 20 C 7.395755 4.108252 2.353429 4.133879 4.647119 21 C 5.939125 3.807056 6.069670 4.200002 1.340823 22 C 1.710497 6.002155 10.143500 5.124927 5.859972 23 C 7.489828 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635125 11.128239 5.189169 6.620546 25 C 7.055225 5.363241 6.576581 4.013970 2.087977 26 C 4.698414 8.709019 12.423458 6.536473 7.700202 27 C 4.972847 8.081593 11.081789 4.941195 6.764577 28 C 6.072904 9.988329 13.529931 7.465455 8.732912 29 C 6.289797 9.444350 12.303582 6.110510 7.916757 30 C 6.761410 10.323748 13.480324 7.286306 8.834078 31 C 8.185730 11.715218 14.740777 8.513631 10.076388 32 H 2.767325 2.329909 6.071621 3.302971 4.099132 33 H 3.258644 3.891408 7.434632 2.590970 2.072421 34 H 3.393641 2.307538 6.344913 3.353597 2.058699 35 H 4.382887 4.941025 6.928903 2.531851 5.190740 36 H 4.786462 3.888447 5.438717 3.106316 5.164701 37 H 3.829690 4.586413 7.060100 3.847275 5.932811 38 H 5.193034 4.597710 6.379708 0.976569 2.439054 39 H 6.457729 4.491120 4.495499 2.324102 3.846761 40 H 6.933482 2.569960 2.608207 5.837237 5.206108 41 H 8.351487 5.192143 2.596899 4.754388 5.442255 42 H 5.844782 3.434048 6.098088 4.874764 2.130481 43 H 2.445334 6.812471 11.102947 6.169344 6.683876 44 H 7.989659 6.364159 7.067370 4.607780 3.129213 45 H 4.428912 8.667973 12.652644 7.015433 7.899679 46 H 4.904784 7.478063 10.168808 4.045860 6.162210 47 H 6.771398 10.836527 14.517367 8.493461 9.610979 48 H 7.113952 9.933479 12.431705 6.285177 8.261807 6 7 8 9 10 6 N 0.000000 7 N 5.093885 0.000000 8 N 6.965389 2.252685 0.000000 9 N 7.608589 10.732758 12.733439 0.000000 10 C 3.231038 2.969148 4.488066 10.390999 0.000000 11 C 2.494444 4.447381 5.929845 10.046226 1.559949 12 C 3.587412 2.425714 3.605246 10.452508 1.545800 13 C 4.669502 3.409311 4.386262 11.830018 1.533406 14 C 3.018690 5.376511 7.009952 10.085406 2.550058 15 C 1.298410 4.884404 6.488622 8.867695 2.553583 16 C 5.519621 4.296033 4.660130 12.929240 2.574570 17 C 5.495456 3.688777 4.700507 12.221558 2.546878 18 C 1.376538 5.988222 7.756354 6.861724 4.435861 19 C 6.849065 5.215024 5.202919 14.224258 3.864196 20 C 6.830162 4.713694 5.236720 13.573432 3.841978 21 C 6.059541 2.196954 1.323589 12.315372 3.594887 22 C 2.313969 6.459823 7.932380 7.769688 4.804958 23 C 7.391219 5.364007 5.450423 14.494120 4.329288 24 C 2.453237 6.715216 8.616295 5.392294 5.549720 25 C 6.403345 1.322766 1.352570 11.779491 4.116816 26 C 3.743585 7.843461 9.628945 4.830631 6.819516 27 C 2.828324 6.593678 8.677015 4.831220 5.637071 28 C 4.877517 8.717807 10.571886 3.509223 7.924431 29 C 4.213424 7.607649 9.709042 3.509460 6.928486 30 C 5.069994 8.616304 10.612962 2.590976 7.976509 31 C 6.464285 9.754726 11.758591 1.162664 9.295770 32 H 3.327767 4.959192 6.082606 10.933768 2.142261 33 H 2.973523 2.730992 4.162070 9.481217 2.159816 34 H 4.068070 3.300852 3.916559 11.132555 2.193591 35 H 2.788839 5.287423 7.161710 9.302579 2.828847 36 H 4.057090 5.499164 6.959215 11.051059 2.764491 37 H 3.250402 6.381110 7.969325 10.119488 3.498868 38 H 3.789005 1.921083 4.050878 9.739672 1.932029 39 H 5.268679 3.537898 4.939560 11.520577 2.709161 40 H 7.581050 6.051617 5.758118 15.063376 4.726864 41 H 7.571780 5.289396 5.822709 13.982374 4.712032 42 H 6.410637 3.226026 2.152659 12.919616 4.004140 43 H 3.358020 7.318685 8.674543 7.741224 5.824119 44 H 7.106064 2.102384 2.149528 11.945261 4.950611 45 H 4.108468 8.207018 9.827550 5.631446 7.095035 46 H 2.446468 5.911085 8.072877 5.650423 4.878999 47 H 5.844314 9.637546 11.410466 3.492107 8.893762 48 H 4.842075 7.792491 9.957138 3.492742 7.270048 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901767 3.066593 0.000000 15 C 1.504677 2.906204 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813334 4.486574 17 C 3.570427 3.635354 1.396259 3.628688 4.915856 18 C 3.672386 4.450078 5.905615 4.275580 2.218706 19 C 4.435433 4.400204 2.450312 4.832645 5.824594 20 C 4.744326 4.800107 2.441085 4.681996 6.168761 21 C 4.896139 2.530894 3.609400 6.111051 5.431427 22 C 3.910861 4.571905 6.187061 4.756950 2.436324 23 C 5.069577 5.082637 2.795977 5.174551 6.526060 24 C 4.938480 5.579409 7.045114 5.325973 3.582492 25 C 5.634063 3.474977 4.213485 6.560473 6.142903 26 C 6.169030 6.680333 8.326390 6.619392 4.728362 27 C 5.218736 5.879444 7.078541 5.346602 4.120673 28 C 7.360458 7.819869 9.434196 7.689483 5.975600 29 C 6.581111 7.145185 8.348407 6.620395 5.505805 30 C 7.542312 8.028169 9.449019 7.694511 6.305355 31 C 8.916470 9.353563 10.749557 8.998826 7.715510 32 H 1.094338 2.812373 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149491 2.579419 34 H 2.762769 1.089946 2.829965 4.230686 3.124620 35 H 2.165285 4.185054 3.537849 1.091004 2.743844 36 H 2.170605 4.234956 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718730 38 H 3.220058 2.409688 2.726980 3.781573 3.745988 39 H 3.762052 3.869207 2.130365 3.645982 4.943626 40 H 5.145077 5.084906 3.426300 5.607267 6.464682 41 H 5.629093 5.707681 3.426358 5.391071 7.026979 42 H 5.086418 2.870324 3.919310 6.387189 5.615915 43 H 4.944806 5.449402 7.188717 5.797076 3.496164 44 H 6.481071 4.457977 5.010577 7.275201 6.979242 45 H 6.356977 6.821634 8.581989 6.943436 4.859582 46 H 4.565267 5.319981 6.249250 4.562473 3.713310 47 H 8.300214 8.702436 10.410420 8.674032 6.872180 48 H 7.043976 7.603681 8.609332 6.935426 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640206 6.814406 0.000000 19 C 1.384617 2.782722 7.998782 0.000000 20 C 2.758214 1.391171 8.149169 2.424695 0.000000 21 C 3.745317 4.286221 6.826599 4.501889 4.967789 22 C 6.654420 7.289132 1.372956 8.007527 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917257 7.797274 1.469653 9.267140 9.165170 25 C 4.877486 4.314639 7.252747 5.542817 5.040402 26 C 9.117253 9.143803 2.509709 10.483631 10.510451 27 C 8.134082 7.595450 2.481104 9.431179 8.962659 28 C 10.316556 10.141576 3.778455 11.674555 11.520310 29 C 9.455139 8.764261 3.760558 10.735267 10.121054 30 C 10.473497 9.976813 4.270777 11.794320 11.348979 31 C 11.820108 11.195761 5.699070 13.126228 12.557850 32 H 2.736682 3.856283 4.305575 3.967597 4.823017 33 H 4.135622 4.487363 3.629010 5.466149 5.742806 34 H 2.891524 4.123744 4.787542 4.167547 5.117436 35 H 4.547958 3.839392 4.089615 5.566176 4.988429 36 H 3.346867 3.002573 5.342233 4.128439 3.842501 37 H 4.527263 4.630623 4.294418 5.488913 5.574105 38 H 4.015297 2.893611 4.928913 5.068974 4.213252 39 H 3.351925 1.084164 6.606347 3.866825 2.148122 40 H 2.152413 3.866108 8.650608 1.083441 3.410892 41 H 3.842251 2.165455 8.917690 3.400460 1.084122 42 H 3.676859 4.781638 7.099868 4.361807 5.342953 43 H 7.572987 8.328509 2.219779 8.915399 9.581951 44 H 5.763334 4.862446 7.957142 6.323668 5.493016 45 H 9.229132 9.525471 2.744169 10.600314 10.868287 46 H 7.384958 6.650407 2.668781 8.634374 8.002580 47 H 11.240514 11.164833 4.653910 12.608431 12.543362 48 H 9.804654 8.857535 4.628133 11.028464 10.178985 21 22 23 24 25 21 C 0.000000 22 C 6.865918 0.000000 23 C 5.039606 8.845009 0.000000 24 C 7.829645 2.537068 9.800788 0.000000 25 C 2.089270 7.654273 5.589880 7.957346 0.000000 26 C 8.832620 3.023194 11.093396 1.402932 9.030838 27 C 8.048020 3.775624 9.772369 1.402361 7.829817 28 C 9.883679 4.406603 12.200196 2.424394 9.869722 29 C 9.186476 4.956929 11.007049 2.425275 8.778996 30 C 10.048934 5.215253 12.166261 2.801318 9.758991 31 C 11.281053 6.619915 13.437602 4.229629 10.842830 32 H 4.931906 4.210317 4.841202 5.685562 6.023754 33 H 3.201050 3.814153 6.125388 4.663096 3.870511 34 H 2.644231 4.596508 5.107455 6.057398 4.134354 35 H 6.395112 4.866671 5.723225 4.890117 6.515690 36 H 6.130188 5.780592 4.312064 6.390244 6.560777 37 H 6.992299 4.638650 5.929245 5.349209 7.579696 38 H 3.676267 5.656388 5.115770 5.627232 3.138914 39 H 4.673753 7.271879 3.372220 7.420037 4.258738 40 H 5.013413 8.508986 2.162167 9.982607 6.291853 41 H 5.752762 9.428335 2.144646 9.837158 5.505425 42 H 1.081205 6.933258 5.137679 8.217570 3.149054 43 H 7.602547 1.080620 9.816406 2.947109 8.460662 44 H 3.135041 8.473523 6.176471 8.521530 1.081467 45 H 8.943790 2.725093 11.329512 2.165031 9.367132 46 H 7.484527 4.041592 8.876849 2.146438 7.167236 47 H 10.711746 5.065637 13.185135 3.407463 10.755931 48 H 9.547045 5.899341 11.167898 3.408633 8.921660 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806946 6.137019 8.074145 7.515975 8.388974 33 H 5.702482 5.026071 6.817191 6.260408 7.062933 34 H 7.053599 6.556056 8.283096 7.862543 8.645905 35 H 6.244975 4.653502 7.180739 5.842691 7.012849 36 H 7.699557 6.337423 8.754589 7.578581 8.706215 37 H 6.537552 5.502330 7.626181 6.755781 7.725563 38 H 6.922904 5.327679 7.787129 6.403605 7.564812 39 H 8.795927 7.039979 9.685877 8.116420 9.387836 40 H 11.140759 10.254038 12.380393 11.585569 12.589359 41 H 11.208728 9.502880 12.145386 10.583486 11.865340 42 H 9.153904 8.592622 10.284686 9.786813 10.578065 43 H 2.914421 4.322626 4.250860 5.322120 5.296483 44 H 9.592678 8.247146 10.320179 9.076940 10.086923 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788825 0.000000 33 H 8.383281 3.255802 0.000000 34 H 10.010153 2.600613 1.779354 0.000000 35 H 8.253077 3.058782 4.262406 4.742004 0.000000 36 H 9.983793 2.497201 4.715111 4.522254 1.776199 37 H 9.031800 2.474098 4.856209 4.871228 1.774236 38 H 8.735680 4.031688 2.595637 3.460937 3.485599 39 H 10.538144 4.316431 4.524815 4.583169 3.536989 40 H 13.947932 4.492467 6.144168 4.647935 6.436413 41 H 13.011170 5.802987 6.595908 6.117647 5.550410 42 H 11.856037 4.892688 3.584180 2.543370 6.828185 43 H 6.630469 5.142543 4.653832 5.377274 5.923115 44 H 11.074988 6.955243 4.764895 5.186570 7.110789 45 H 4.579412 6.841223 5.856225 7.034200 6.728363 46 H 4.595253 5.568598 4.593326 6.087356 3.763424 47 H 2.674679 8.952491 7.678700 9.101081 8.210818 48 H 2.674657 8.044198 6.785321 8.413042 6.041911 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982989 4.816796 0.000000 39 H 3.162431 4.703818 2.407402 0.000000 40 H 4.931208 6.133250 6.047595 4.950175 0.000000 41 H 4.514494 6.282101 4.762324 2.498997 4.299214 42 H 6.394154 7.165923 4.506790 5.344422 4.653171 43 H 6.815876 5.598961 6.650979 8.332529 9.348853 44 H 7.244243 8.325867 3.662455 4.640436 7.107580 45 H 8.027139 6.782368 7.417401 9.289686 11.168827 46 H 5.484278 4.850981 4.469638 6.040050 9.508696 47 H 9.750169 8.557844 8.798240 10.735746 13.276471 48 H 7.809709 7.143678 6.524944 8.104752 11.936001 41 42 43 44 45 41 H 0.000000 42 H 6.217640 0.000000 43 H 10.473569 7.597240 0.000000 44 H 5.767288 4.166342 9.282208 0.000000 45 H 11.639310 9.143287 2.246273 10.010364 0.000000 46 H 8.494887 8.088784 4.796008 7.561364 4.296996 47 H 13.190801 11.066128 4.697554 11.211872 2.451821 48 H 10.536385 10.233421 6.345079 9.105764 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866137191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2335 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000002885 -0.000001932 2 9 0.000000312 -0.000002232 -0.000000695 3 9 -0.000000118 0.000001163 -0.000000194 4 8 -0.000000193 0.000001357 0.000000565 5 7 -0.000000026 -0.000000968 0.000002648 6 7 0.000000135 -0.000000182 -0.000001314 7 7 -0.000000259 0.000000271 0.000003550 8 7 -0.000000218 -0.000001088 0.000004838 9 7 -0.000000270 0.000002469 -0.000000033 10 6 -0.000000027 0.000000054 0.000000097 11 6 0.000000134 -0.000000385 -0.000001575 12 6 0.000000060 -0.000001265 0.000001213 13 6 -0.000000022 0.000000310 0.000000008 14 6 0.000000032 0.000001005 -0.000002631 15 6 0.000000148 -0.000000990 -0.000001497 16 6 0.000000107 -0.000000808 -0.000000403 17 6 -0.000000238 0.000001769 0.000000303 18 6 0.000000219 -0.000001044 -0.000001282 19 6 0.000000081 -0.000000565 -0.000000476 20 6 -0.000000252 0.000002074 0.000000266 21 6 0.000000044 -0.000001890 0.000003559 22 6 0.000000380 -0.000002549 -0.000001715 23 6 -0.000000099 0.000000887 -0.000000109 24 6 0.000000106 -0.000000315 -0.000001070 25 6 -0.000000208 0.000000112 0.000004704 26 6 0.000000240 -0.000001126 -0.000001186 27 6 -0.000000107 0.000001241 -0.000000674 28 6 0.000000101 -0.000000424 -0.000000942 29 6 -0.000000158 0.000001978 -0.000000423 30 6 -0.000000082 0.000001128 -0.000000510 31 6 -0.000000303 0.000001840 -0.000000218 32 1 0.000000266 -0.000001281 -0.000001977 33 1 0.000000086 -0.000001406 0.000001331 34 1 0.000000237 -0.000002376 0.000000805 35 1 -0.000000095 0.000001924 -0.000002256 36 1 -0.000000016 0.000001433 -0.000002691 37 1 0.000000142 0.000000673 -0.000003798 38 1 -0.000000257 0.000001403 0.000001672 39 1 -0.000000356 0.000002672 0.000000613 40 1 0.000000223 -0.000001478 -0.000000761 41 1 -0.000000407 0.000003199 0.000000503 42 1 0.000000149 -0.000002905 0.000003162 43 1 0.000000495 -0.000003454 -0.000001871 44 1 -0.000000454 0.000001039 0.000005621 45 1 0.000000364 -0.000002347 -0.000001475 46 1 -0.000000195 0.000001872 -0.000000626 47 1 0.000000173 -0.000001075 -0.000000999 48 1 -0.000000368 0.000003167 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000019 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 163 DE= 4.55D-13 DEPred=-1.54D-12 R=-2.96D-01 Trust test=-2.96D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00057 0.00220 0.00302 0.00356 0.00466 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01544 Eigenvalues --- 0.01650 0.01798 0.01919 0.01968 0.02072 Eigenvalues --- 0.02111 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02936 0.03253 0.03831 0.04824 Eigenvalues --- 0.04935 0.05009 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05923 0.06490 0.06755 0.07278 Eigenvalues --- 0.07451 0.08200 0.09219 0.09293 0.12309 Eigenvalues --- 0.12867 0.14606 0.15081 0.15885 0.15991 Eigenvalues --- 0.15995 0.16003 0.16009 0.16014 0.16039 Eigenvalues --- 0.16080 0.16221 0.16272 0.16846 0.17076 Eigenvalues --- 0.17893 0.18423 0.20664 0.21514 0.22019 Eigenvalues --- 0.22496 0.22811 0.23336 0.23910 0.24094 Eigenvalues --- 0.24244 0.24551 0.24727 0.25002 0.25011 Eigenvalues --- 0.25087 0.25942 0.26597 0.26805 0.27270 Eigenvalues --- 0.28336 0.29215 0.29491 0.31122 0.31557 Eigenvalues --- 0.32519 0.33397 0.33911 0.34410 0.34508 Eigenvalues --- 0.34535 0.34585 0.34826 0.35378 0.35413 Eigenvalues --- 0.35418 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35706 0.35961 0.35996 0.36196 0.36594 Eigenvalues --- 0.37351 0.41276 0.42299 0.42677 0.42834 Eigenvalues --- 0.43150 0.44478 0.45266 0.45811 0.46401 Eigenvalues --- 0.46820 0.47211 0.47668 0.47707 0.48034 Eigenvalues --- 0.48726 0.49275 0.50708 0.51473 0.52825 Eigenvalues --- 0.53389 0.55433 0.56394 0.57758 0.61741 Eigenvalues --- 0.63899 0.66656 1.27036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.29833925D-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= 5.69561611D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96969 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 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2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14163 0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14076 0.00000 0.00000 -0.00001 -0.00001 3.14075 D5 -2.81059 -0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 -0.00000 0.00000 -0.00000 -0.00000 3.10537 D9 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00000 -0.00000 -0.98475 D11 1.10158 -0.00000 0.00000 -0.00000 -0.00000 1.10157 D12 -3.12222 -0.00000 0.00000 -0.00000 -0.00000 -3.12223 D13 2.11196 -0.00000 0.00000 -0.00001 -0.00001 2.11195 D14 -2.08490 -0.00000 0.00000 -0.00001 -0.00001 -2.08491 D15 -0.02552 -0.00000 0.00000 -0.00001 -0.00001 -0.02553 D16 -0.00527 0.00000 0.00000 -0.00000 -0.00000 -0.00527 D17 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D18 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D19 0.04327 0.00000 0.00000 0.00000 0.00000 0.04327 D20 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12409 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13758 -0.00000 0.00000 0.00000 0.00000 -3.13758 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 0.00000 0.00000 0.00780 D27 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00001 -0.00001 -0.92406 D31 1.24447 -0.00000 0.00000 -0.00001 -0.00001 1.24446 D32 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00001 -0.00001 -2.99458 D34 -0.82606 -0.00000 0.00000 -0.00001 -0.00001 -0.82607 D35 1.22217 -0.00000 0.00000 -0.00001 -0.00001 1.22217 D36 1.17256 -0.00000 0.00000 -0.00001 -0.00001 1.17255 D37 -2.94211 -0.00000 0.00000 -0.00001 -0.00001 -2.94211 D38 -0.89387 -0.00000 0.00000 -0.00001 -0.00001 -0.89388 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 0.00000 0.00000 0.00000 0.00000 1.13338 D44 -0.96765 0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 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-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 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D86 3.13852 -0.00000 0.00000 0.00001 0.00001 3.13853 D87 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D88 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D89 -3.11938 0.00000 0.00000 0.00008 0.00008 -3.11930 D90 0.02245 0.00000 0.00000 0.00008 0.00008 0.02253 D91 0.02102 0.00000 0.00000 0.00008 0.00008 0.02110 D92 -3.12033 0.00000 0.00000 0.00008 0.00008 -3.12025 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14115 D102 0.00193 -0.00000 0.00000 0.00001 0.00001 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D105 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D106 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13978 D112 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.088200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750658 -1.701221 2.561153 2 9 0 -3.564279 -1.136551 1.728032 3 9 0 -6.998692 -1.092983 -1.444093 4 8 0 -0.864832 0.296940 -1.249641 5 7 0 -2.136039 2.031920 0.742846 6 7 0 1.551060 -1.019855 0.226889 7 7 0 -1.834015 2.740205 -0.365494 8 7 0 -3.515860 3.729761 0.760011 9 7 0 8.659855 0.910535 -1.678167 10 6 0 -1.554994 -0.206809 -0.135048 11 6 0 -0.884039 -1.559996 0.255011 12 6 0 -1.434373 0.798753 1.032768 13 6 0 -3.029966 -0.450543 -0.476198 14 6 0 -0.801516 -2.504268 -0.945447 15 6 0 0.479774 -1.381608 0.865129 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507832 -0.231898 -1.769789 18 6 0 2.651017 -0.965469 1.052719 19 6 0 -5.296967 -1.122630 0.166479 20 6 0 -4.838908 -0.442225 -2.115269 21 6 0 -3.140295 2.632364 1.397631 22 6 0 2.402195 -1.304143 2.359775 23 6 0 -5.712390 -0.884583 -1.134754 24 6 0 3.947894 -0.566656 0.487973 25 6 0 -2.691348 3.746105 -0.312070 26 6 0 5.110717 -0.517441 1.271324 27 6 0 4.034013 -0.224322 -0.869232 28 6 0 6.322864 -0.138586 0.720263 29 6 0 5.241299 0.156049 -1.432120 30 6 0 6.395155 0.201113 -0.638449 31 6 0 7.643583 0.592212 -1.211635 32 1 0 -1.525263 -2.012108 1.017900 33 1 0 -0.377243 1.029866 1.187202 34 1 0 -1.850610 0.392120 1.954386 35 1 0 -0.146630 -2.086564 -1.711564 36 1 0 -1.792513 -2.664864 -1.377615 37 1 0 -0.401229 -3.472210 -0.633104 38 1 0 -1.066724 1.250783 -1.305415 39 1 0 -2.801714 0.106015 -2.519872 40 1 0 -5.983993 -1.469824 0.928906 41 1 0 -5.197436 -0.269371 -3.123684 42 1 0 -3.552963 2.246177 2.319351 43 1 0 3.084809 -1.343921 3.196552 44 1 0 -2.712762 4.514237 -1.073047 45 1 0 5.075798 -0.778108 2.323859 46 1 0 3.135947 -0.261035 -1.475323 47 1 0 7.215851 -0.104391 1.335068 48 1 0 5.296863 0.419040 -2.483132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744390 4.675411 0.000000 4 O 4.596151 4.267136 6.292371 0.000000 5 N 5.057232 3.612432 6.180057 2.931916 0.000000 6 N 2.560017 5.332330 8.711819 3.122599 4.813963 7 N 5.913718 4.733487 6.521548 2.773188 1.349557 8 N 7.137426 4.961895 6.344056 4.780263 2.187891 9 N 9.346041 12.853879 15.787936 9.554046 11.120707 10 C 3.849519 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655159 2.960624 6.377707 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906508 14 C 3.917955 4.080563 6.375371 2.818388 5.020786 15 C 1.747005 4.142345 7.832194 3.016246 4.302279 16 C 5.222217 1.350340 3.589083 3.734585 3.465105 17 C 6.249056 3.613355 3.610214 2.745118 3.649660 18 C 2.535363 6.254216 9.968310 4.388136 5.656524 19 C 6.530161 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939129 3.807053 6.069665 4.199999 1.340823 22 C 1.710497 6.002166 10.143504 5.124922 5.859979 23 C 7.489834 3.587954 1.339288 4.990793 4.982134 24 C 3.975881 7.635134 11.128236 5.189165 6.620559 25 C 7.055223 5.363242 6.576584 4.013968 2.087977 26 C 4.698415 8.709043 12.423466 6.536487 7.700260 27 C 4.972845 8.081583 11.081769 4.941164 6.764537 28 C 6.072906 9.988350 13.529935 7.465466 8.732963 29 C 6.289797 9.444342 12.303561 6.110482 7.916723 30 C 6.761410 10.323754 13.480314 7.286298 8.834087 31 C 8.185730 11.715223 14.740764 8.513622 10.076397 32 H 2.767326 2.329908 6.071624 3.302971 4.099130 33 H 3.258640 3.891408 7.434633 2.590970 2.072421 34 H 3.393646 2.307539 6.344914 3.353597 2.058699 35 H 4.382889 4.941019 6.928888 2.531852 5.190740 36 H 4.786462 3.888437 5.438707 3.106325 5.164702 37 H 3.829689 4.586409 7.060095 3.847277 5.932811 38 H 5.193029 4.597711 6.379710 0.976569 2.439054 39 H 6.457729 4.491120 4.495499 2.324102 3.846759 40 H 6.933491 2.569959 2.608207 5.837237 5.206110 41 H 8.351490 5.192143 2.596899 4.754387 5.442255 42 H 5.844790 3.434041 6.098077 4.874760 2.130481 43 H 2.445334 6.812483 11.102952 6.169337 6.683879 44 H 7.989656 6.364160 7.067375 4.607779 3.129214 45 H 4.428914 8.668011 12.652664 7.015463 7.899775 46 H 4.904781 7.478037 10.168776 4.045800 6.162123 47 H 6.771401 10.836557 14.517378 8.493481 9.611056 48 H 7.113951 9.933459 12.431673 6.285133 8.261741 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608587 10.732758 12.733451 0.000000 10 C 3.231039 2.969149 4.488063 10.390996 0.000000 11 C 2.494444 4.447382 5.929843 10.046223 1.559949 12 C 3.587421 2.425713 3.605245 10.452516 1.545800 13 C 4.669502 3.409314 4.386256 11.830011 1.533405 14 C 3.018687 5.376513 7.009948 10.085400 2.550058 15 C 1.298410 4.884403 6.488624 8.867694 2.553583 16 C 5.519622 4.296037 4.660126 12.929238 2.574569 17 C 5.495452 3.688780 4.700499 12.221544 2.546877 18 C 1.376538 5.988226 7.756368 6.861724 4.435863 19 C 6.849065 5.215029 5.202915 14.224252 3.864196 20 C 6.830158 4.713699 5.236713 13.573415 3.841977 21 C 6.059551 2.196954 1.323589 12.315387 3.594884 22 C 2.313969 6.459823 7.932391 7.769689 4.804959 23 C 7.391216 5.364013 5.450417 14.494108 4.329288 24 C 2.453236 6.715222 8.616312 5.392293 5.549722 25 C 6.403349 1.322766 1.352570 11.779494 4.116815 26 C 3.743584 7.843515 9.629019 4.830630 6.819536 27 C 2.828323 6.593627 8.676969 4.831220 5.637049 28 C 4.877516 8.717854 10.571953 3.509222 7.924446 29 C 4.213422 7.607603 9.709001 3.509460 6.928467 30 C 5.069993 8.616305 10.612976 2.590976 7.976507 31 C 6.464283 9.754727 11.758605 1.162664 9.295767 32 H 3.327767 4.959192 6.082602 10.933766 2.142261 33 H 2.973535 2.730990 4.162072 9.481230 2.159816 34 H 4.068080 3.300852 3.916560 11.132568 2.193591 35 H 2.788838 5.287425 7.161706 9.302574 2.828846 36 H 4.057089 5.499171 6.959210 11.051054 2.764494 37 H 3.250395 6.381112 7.969321 10.119478 3.498868 38 H 3.789003 1.921084 4.050875 9.739664 1.932029 39 H 5.268674 3.537900 4.939551 11.520559 2.709161 40 H 7.581051 6.051622 5.758115 15.063373 4.726864 41 H 7.571774 5.289400 5.822700 13.982353 4.712032 42 H 6.410649 3.226026 2.152659 12.919637 4.004135 43 H 3.358020 7.318680 8.674550 7.741226 5.824118 44 H 7.106067 2.102384 2.149528 11.945260 4.950610 45 H 4.108467 8.207110 9.827670 5.631446 7.095069 46 H 2.446467 5.910979 8.072776 5.650423 4.878955 47 H 5.844312 9.637619 11.410567 3.492106 8.893787 48 H 4.842074 7.792408 9.957055 3.492742 7.270016 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901768 3.066589 0.000000 15 C 1.504677 2.906207 3.870958 2.486011 0.000000 16 C 3.155064 3.098709 1.395177 3.813327 4.486576 17 C 3.570427 3.635354 1.396259 3.628685 4.915855 18 C 3.672386 4.450089 5.905616 4.275576 2.218706 19 C 4.435432 4.400205 2.450312 4.832637 5.824596 20 C 4.744326 4.800107 2.441085 4.681991 6.168759 21 C 4.896137 2.530894 3.609393 6.111047 5.431430 22 C 3.910861 4.571912 6.187063 4.756949 2.436324 23 C 5.069576 5.082637 2.795977 5.174543 6.526060 24 C 4.938479 5.579421 7.045114 5.325968 3.582492 25 C 5.634062 3.474976 4.213484 6.560472 6.142903 26 C 6.169029 6.680380 8.326405 6.619370 4.728362 27 C 5.218734 5.879416 7.078520 5.346616 4.120671 28 C 7.360456 7.819910 9.434207 7.689463 5.975600 29 C 6.581109 7.145163 8.348387 6.620405 5.505803 30 C 7.542310 8.028178 9.449014 7.694505 6.305353 31 C 8.916468 9.353571 10.749551 8.998820 7.715509 32 H 1.094338 2.812370 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149494 2.579422 34 H 2.762769 1.089946 2.829965 4.230685 3.124626 35 H 2.165285 4.185056 3.537841 1.091004 2.743845 36 H 2.170605 4.234956 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008160 1.093023 2.718728 38 H 3.220058 2.409688 2.726981 3.781577 3.745984 39 H 3.762053 3.869206 2.130366 3.645983 4.943624 40 H 5.145075 5.084907 3.426300 5.607258 6.464684 41 H 5.629092 5.707681 3.426358 5.391066 7.026977 42 H 5.086414 2.870323 3.919301 6.387182 5.615920 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010577 7.275202 6.979241 45 H 6.356976 6.821710 8.582017 6.943401 4.859582 46 H 4.565265 5.319915 6.249211 4.562508 3.713308 47 H 8.300212 8.702496 10.410440 8.674003 6.872180 48 H 7.043974 7.603636 8.609300 6.935448 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640211 6.814404 0.000000 19 C 1.384617 2.782722 7.998786 0.000000 20 C 2.758213 1.391171 8.149166 2.424695 0.000000 21 C 3.745312 4.286214 6.826614 4.501884 4.967782 22 C 6.654427 7.289131 1.372956 8.007534 8.555846 23 C 2.367540 2.385235 8.645123 1.386524 1.385663 24 C 7.917261 7.797269 1.469653 9.267142 9.165164 25 C 4.877487 4.314637 7.252754 5.542819 5.040402 26 C 9.117271 9.143811 2.509709 10.483646 10.510457 27 C 8.134066 7.595425 2.481103 9.431163 8.962634 28 C 10.316570 10.141580 3.778455 11.674566 11.520312 29 C 9.455123 8.764235 3.760558 10.735250 10.121028 30 C 10.473496 9.976802 4.270777 11.794317 11.348967 31 C 11.820106 11.195747 5.699069 13.126223 12.557834 32 H 2.736683 3.856286 4.305576 3.967599 4.823020 33 H 4.135622 4.487363 3.629023 5.466150 5.742806 34 H 2.891524 4.123744 4.787556 4.167549 5.117436 35 H 4.547949 3.839382 4.089614 5.566164 4.988417 36 H 3.346857 3.002573 5.342230 4.128427 3.842497 37 H 4.527259 4.630622 4.294409 5.488908 5.574102 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650613 1.083441 3.410892 41 H 3.842251 2.165455 8.917685 3.400460 1.084122 42 H 3.676850 4.781627 7.099887 4.361797 5.342941 43 H 7.572994 8.328509 2.219779 8.915407 9.581951 44 H 5.763336 4.862446 7.957147 6.323671 5.493018 45 H 9.229163 9.525492 2.744169 10.600341 10.868306 46 H 7.384926 6.650365 2.668779 8.634344 8.002541 47 H 11.240537 11.164845 4.653911 12.608451 12.543372 48 H 9.804628 8.857496 4.628133 11.028437 10.178947 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039600 8.845013 0.000000 24 C 7.829663 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589882 7.957356 0.000000 26 C 8.832691 3.023196 11.093406 1.402932 9.030902 27 C 8.047982 3.775624 9.772349 1.402361 7.829764 28 C 9.883743 4.406605 12.200202 2.424394 9.869780 29 C 9.186444 4.956929 11.007027 2.425275 8.778947 30 C 10.048950 5.215254 12.166252 2.801318 9.758997 31 C 11.281069 6.619916 13.437591 4.229629 10.842835 32 H 4.931901 4.210318 4.841205 5.685561 6.023753 33 H 3.201052 3.814159 6.125388 4.663112 3.870511 34 H 2.644231 4.596521 5.107456 6.057414 4.134354 35 H 6.395108 4.866672 5.723211 4.890113 6.515688 36 H 6.130182 5.780590 4.312055 6.390240 6.560779 37 H 6.992295 4.638645 5.929241 5.349199 7.579695 38 H 3.676264 5.656383 5.115772 5.627230 3.138912 39 H 4.673746 7.271876 3.372220 7.420029 4.258734 40 H 5.013409 8.508995 2.162167 9.982611 6.291856 41 H 5.752754 9.428333 2.144646 9.837149 5.505424 42 H 1.081205 6.933276 5.137667 8.217593 3.149055 43 H 7.602558 1.080620 9.816411 2.947109 8.460661 44 H 3.135041 8.473524 6.176475 8.521537 1.081467 45 H 8.943903 2.725097 11.329534 2.165031 9.367240 46 H 7.484440 4.041590 8.876816 2.146438 7.167126 47 H 10.711839 5.065640 13.185148 3.407463 10.756021 48 H 9.546977 5.899340 11.167865 3.408633 8.921569 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451494 1.428312 32 H 6.806944 6.137019 8.074142 7.515975 8.388973 33 H 5.702538 5.026041 6.817239 6.260385 7.062946 34 H 7.053648 6.556036 8.283139 7.862527 8.645919 35 H 6.244955 4.653519 7.180721 5.842703 7.012844 36 H 7.699538 6.337436 8.754571 7.578591 8.706210 37 H 6.537511 5.502354 7.626144 6.755799 7.725552 38 H 6.922931 5.327636 7.787151 6.403566 7.564806 39 H 8.795933 7.039950 9.685878 8.116390 9.387822 40 H 11.140776 10.254025 12.380407 11.585556 12.589358 41 H 11.208731 9.502853 12.145383 10.583457 11.865323 42 H 9.153977 8.592592 10.284753 9.786789 10.578087 43 H 2.914425 4.322625 4.250863 5.322120 5.296485 44 H 9.592741 8.247087 10.320235 9.076884 10.086925 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788823 0.000000 33 H 8.383294 3.255798 0.000000 34 H 10.010167 2.600609 1.779354 0.000000 35 H 8.253072 3.058782 4.262412 4.742005 0.000000 36 H 9.983787 2.497200 4.715114 4.522252 1.776199 37 H 9.031790 2.474099 4.856210 4.871228 1.774236 38 H 8.735672 4.031688 2.595636 3.460937 3.485600 39 H 10.538127 4.316434 4.524815 4.583169 3.536981 40 H 13.947930 4.492468 6.144169 4.647936 6.436401 41 H 13.011150 5.802991 6.595908 6.117647 5.550397 42 H 11.856058 4.892682 3.584184 2.543371 6.828179 43 H 6.630471 5.142545 4.653833 5.377283 5.923117 44 H 11.074988 6.955242 4.764894 5.186570 7.110788 45 H 4.579412 6.841220 5.856314 7.034278 6.728332 46 H 4.595253 5.568600 4.593253 6.087304 3.763466 47 H 2.674679 8.952489 7.678768 9.101142 8.210791 48 H 2.674657 8.044198 6.785274 8.413006 6.041936 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982998 4.816798 0.000000 39 H 3.162438 4.703820 2.407403 0.000000 40 H 4.931194 6.133244 6.047597 4.950175 0.000000 41 H 4.514493 6.282099 4.762326 2.498997 4.299214 42 H 6.394144 7.165917 4.506787 5.344412 4.653161 43 H 6.815876 5.598959 6.650971 8.332525 9.348864 44 H 7.244247 8.325868 3.662454 4.640434 7.107585 45 H 8.027107 6.782303 7.417452 9.289704 11.168856 46 H 5.484310 4.851040 4.469553 6.040002 9.508670 47 H 9.750143 8.557792 8.798278 10.735755 13.276493 48 H 7.809730 7.143717 6.524880 8.104708 11.935977 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473568 7.597257 0.000000 44 H 5.767289 4.166342 9.282204 0.000000 45 H 11.639324 9.143404 2.246279 10.010472 0.000000 46 H 8.494847 8.088707 4.796006 7.561246 4.296996 47 H 13.190806 11.066226 4.697559 11.211962 2.451822 48 H 10.536343 10.233363 6.345079 9.105661 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760336 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866889701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3138 605. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2533 994. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000002911 -0.000001933 2 9 0.000000288 -0.000002223 -0.000000773 3 9 -0.000000073 0.000001168 -0.000000163 4 8 -0.000000111 0.000001220 0.000000503 5 7 -0.000000139 -0.000001261 0.000003067 6 7 -0.000000029 -0.000000260 -0.000001081 7 7 0.000000097 0.000000425 0.000002930 8 7 0.000000176 -0.000001434 0.000004818 9 7 -0.000000235 0.000002494 -0.000000079 10 6 0.000000133 -0.000000013 0.000000047 11 6 0.000000178 -0.000000413 -0.000001430 12 6 0.000000201 -0.000001448 0.000001148 13 6 -0.000000048 0.000000407 -0.000000081 14 6 0.000000055 0.000000976 -0.000002722 15 6 0.000000451 -0.000000868 -0.000001639 16 6 -0.000000014 -0.000000903 -0.000000081 17 6 -0.000000323 0.000001775 0.000000177 18 6 0.000000028 -0.000000984 -0.000001694 19 6 0.000000180 -0.000000549 -0.000000390 20 6 -0.000000335 0.000002047 0.000000311 21 6 -0.000000354 -0.000001293 0.000003475 22 6 0.000000518 -0.000002579 -0.000001643 23 6 -0.000000103 0.000000951 -0.000000314 24 6 0.000000124 -0.000000305 -0.000001036 25 6 -0.000000714 0.000000271 0.000005128 26 6 0.000000113 -0.000001140 -0.000001122 27 6 -0.000000006 0.000001283 -0.000000911 28 6 0.000000130 -0.000000387 -0.000000924 29 6 -0.000000188 0.000001894 -0.000000284 30 6 -0.000000005 0.000001212 -0.000000800 31 6 -0.000000469 0.000001773 -0.000000045 32 1 0.000000270 -0.000001277 -0.000001997 33 1 0.000000117 -0.000001362 0.000001339 34 1 0.000000197 -0.000002379 0.000000833 35 1 -0.000000106 0.000001922 -0.000002235 36 1 -0.000000009 0.000001445 -0.000002678 37 1 0.000000112 0.000000710 -0.000003797 38 1 -0.000000314 0.000001471 0.000001731 39 1 -0.000000297 0.000002671 0.000000623 40 1 0.000000207 -0.000001483 -0.000000758 41 1 -0.000000409 0.000003198 0.000000517 42 1 0.000000212 -0.000002902 0.000003091 43 1 0.000000604 -0.000003497 -0.000001730 44 1 -0.000000388 0.000000928 0.000005641 45 1 0.000000391 -0.000002290 -0.000001430 46 1 -0.000000157 0.000001842 -0.000000557 47 1 0.000000189 -0.000001040 -0.000000938 48 1 -0.000000393 0.000003120 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 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 0.000000416 RMS 0.000000084 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 164 DE= 1.96D-11 DEPred=-8.09D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00231 0.00306 0.00356 0.00464 Eigenvalues --- 0.00579 0.00995 0.01240 0.01482 0.01543 Eigenvalues --- 0.01648 0.01794 0.01913 0.01961 0.02072 Eigenvalues --- 0.02112 0.02134 0.02160 0.02173 0.02195 Eigenvalues --- 0.02202 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02935 0.03255 0.03832 0.04815 Eigenvalues --- 0.04938 0.05010 0.05458 0.05589 0.05640 Eigenvalues --- 0.05737 0.05925 0.06491 0.06755 0.07279 Eigenvalues --- 0.07443 0.08196 0.09215 0.09293 0.12310 Eigenvalues --- 0.12847 0.14611 0.15086 0.15863 0.15991 Eigenvalues --- 0.15997 0.16003 0.16008 0.16014 0.16039 Eigenvalues --- 0.16080 0.16221 0.16272 0.16885 0.17078 Eigenvalues --- 0.17899 0.18421 0.20650 0.21515 0.22033 Eigenvalues --- 0.22496 0.22810 0.23337 0.23915 0.24093 Eigenvalues --- 0.24246 0.24571 0.24718 0.25000 0.25011 Eigenvalues --- 0.25087 0.25941 0.26588 0.26806 0.27244 Eigenvalues --- 0.28329 0.29145 0.29484 0.31123 0.31555 Eigenvalues --- 0.32518 0.33418 0.33911 0.34408 0.34508 Eigenvalues --- 0.34536 0.34588 0.34827 0.35378 0.35411 Eigenvalues --- 0.35414 0.35480 0.35495 0.35557 0.35586 Eigenvalues --- 0.35704 0.35961 0.35996 0.36201 0.36597 Eigenvalues --- 0.37315 0.41304 0.42294 0.42675 0.42839 Eigenvalues --- 0.43152 0.44423 0.45278 0.45813 0.46372 Eigenvalues --- 0.46823 0.47206 0.47671 0.47709 0.48042 Eigenvalues --- 0.48727 0.49223 0.50629 0.51503 0.52831 Eigenvalues --- 0.53386 0.55531 0.56394 0.57770 0.61775 Eigenvalues --- 0.63971 0.66635 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.95693687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21071 0.78929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86928 -0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95563 0.00000 -0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 0.00000 -0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 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1.92683 A55 2.14388 -0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 0.00000 -0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 0.00000 2.08556 A65 2.07251 0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 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3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 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 0.000038 0.000004 NO Predicted change in Energy=-4.716502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701229 2.561140 2 9 0 -3.564275 -1.136565 1.728027 3 9 0 -6.998697 -1.092971 -1.444088 4 8 0 -0.864836 0.296947 -1.249643 5 7 0 -2.136039 2.031915 0.742858 6 7 0 1.551061 -1.019857 0.226880 7 7 0 -1.834018 2.740206 -0.365479 8 7 0 -3.515857 3.729758 0.760038 9 7 0 8.659864 0.910523 -1.678160 10 6 0 -1.554995 -0.206808 -0.135051 11 6 0 -0.884039 -1.559998 0.254998 12 6 0 -1.434372 0.798746 1.032771 13 6 0 -3.029968 -0.450540 -0.476199 14 6 0 -0.801515 -2.504261 -0.945467 15 6 0 0.479774 -1.381613 0.865117 16 6 0 -3.962329 -0.899202 0.459710 17 6 0 -3.507837 -0.231886 -1.769788 18 6 0 2.651016 -0.965470 1.052712 19 6 0 -5.296968 -1.122631 0.166479 20 6 0 -4.838915 -0.442210 -2.115266 21 6 0 -3.140291 2.632357 1.397650 22 6 0 2.402193 -1.304149 2.359767 23 6 0 -5.712394 -0.884574 -1.134751 24 6 0 3.947894 -0.566655 0.487969 25 6 0 -2.691349 3.746107 -0.312046 26 6 0 5.110701 -0.517371 1.271340 27 6 0 4.034031 -0.224391 -0.869253 28 6 0 6.322850 -0.138519 0.720282 29 6 0 5.241320 0.155976 -1.432138 30 6 0 6.395160 0.201107 -0.638447 31 6 0 7.643591 0.592203 -1.211630 32 1 0 -1.525262 -2.012116 1.017884 33 1 0 -0.377243 1.029858 1.187204 34 1 0 -1.850608 0.392108 1.954387 35 1 0 -0.146627 -2.086551 -1.711580 36 1 0 -1.792511 -2.664852 -1.377638 37 1 0 -0.401230 -3.472206 -0.633131 38 1 0 -1.066728 1.250790 -1.305410 39 1 0 -2.801722 0.106032 -2.519869 40 1 0 -5.983992 -1.469830 0.928905 41 1 0 -5.197445 -0.269348 -3.123678 42 1 0 -3.552957 2.246165 2.319370 43 1 0 3.084807 -1.343934 3.196543 44 1 0 -2.712764 4.514244 -1.073018 45 1 0 5.075766 -0.777975 2.323890 46 1 0 3.135978 -0.261156 -1.475359 47 1 0 7.215824 -0.104270 1.335103 48 1 0 5.296898 0.418912 -2.483163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744386 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057225 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711821 3.122602 4.813964 7 N 5.913712 4.733489 6.521545 2.773188 1.349557 8 N 7.137418 4.961900 6.344057 4.780265 2.187891 9 N 9.346041 12.853881 15.787947 9.554056 11.120718 10 C 3.849516 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655153 2.960625 6.377705 2.405325 1.448133 13 C 5.008270 2.369542 4.135255 2.417592 2.906508 14 C 3.917957 4.080565 6.375376 2.818386 5.020786 15 C 1.747005 4.142342 7.832194 3.016247 4.302278 16 C 5.222211 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254212 9.968310 4.388137 5.656520 19 C 6.530155 2.332563 2.343221 4.864607 4.502759 20 C 7.395756 4.108252 2.353429 4.133880 4.647117 21 C 5.939121 3.807057 6.069665 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124922 5.859972 23 C 7.489830 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128239 5.189169 6.620557 25 C 7.055216 5.363244 6.576582 4.013969 2.087977 26 C 4.698414 8.709028 12.423460 6.536475 7.700220 27 C 4.972847 8.081596 11.081785 4.941193 6.764583 28 C 6.072905 9.988338 13.529933 7.465458 8.732932 29 C 6.289797 9.444354 12.303578 6.110509 7.916766 30 C 6.761410 10.323755 13.480322 7.286307 8.834094 31 C 8.185730 11.715224 14.740774 8.513632 10.076406 32 H 2.767326 2.329907 6.071624 3.302971 4.099131 33 H 3.258634 3.891408 7.434632 2.590971 2.072421 34 H 3.393638 2.307539 6.344912 3.353597 2.058699 35 H 4.382890 4.941021 6.928897 2.531852 5.190741 36 H 4.786464 3.888440 5.438712 3.106319 5.164700 37 H 3.829696 4.586408 7.060097 3.847276 5.932811 38 H 5.193026 4.597711 6.379710 0.976569 2.439054 39 H 6.457727 4.491120 4.495499 2.324102 3.846758 40 H 6.933486 2.569960 2.608207 5.837238 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442253 42 H 5.844781 3.434047 6.098079 4.874762 2.130481 43 H 2.445334 6.812476 11.102949 6.169338 6.683873 44 H 7.989649 6.364163 7.067373 4.607779 3.129213 45 H 4.428912 8.667984 12.652649 7.015436 7.899702 46 H 4.904783 7.478062 10.168801 4.045854 6.162209 47 H 6.771399 10.836538 14.517370 8.493465 9.611003 48 H 7.113952 9.933480 12.431698 6.285174 8.261813 6 7 8 9 10 6 N 0.000000 7 N 5.093890 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608589 10.732773 12.733463 0.000000 10 C 3.231040 2.969149 4.488065 10.391003 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587421 2.425713 3.605245 10.452523 1.545800 13 C 4.669504 3.409313 4.386259 11.830019 1.533406 14 C 3.018686 5.376512 7.009950 10.085399 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519623 4.296037 4.660129 12.929244 2.574570 17 C 5.495455 3.688778 4.700501 12.221556 2.546878 18 C 1.376538 5.988224 7.756362 6.861724 4.435862 19 C 6.849066 5.215028 5.202918 14.224259 3.864196 20 C 6.830162 4.713696 5.236714 13.573428 3.841978 21 C 6.059551 2.196954 1.323589 12.315396 3.594885 22 C 2.313969 6.459818 7.932381 7.769689 4.804957 23 C 7.391219 5.364011 5.450419 14.494118 4.329288 24 C 2.453236 6.715222 8.616309 5.392293 5.549723 25 C 6.403350 1.322766 1.352570 11.779509 4.116816 26 C 3.743585 7.843475 9.628969 4.830630 6.819522 27 C 2.828324 6.593680 8.677022 4.831220 5.637071 28 C 4.877517 8.717822 10.571912 3.509223 7.924437 29 C 4.213424 7.607655 9.709054 3.509459 6.928488 30 C 5.069994 8.616315 10.612983 2.590976 7.976513 31 C 6.464284 9.754740 11.758614 1.162664 9.295774 32 H 3.327766 4.959193 6.082605 10.933767 2.142261 33 H 2.973534 2.730990 4.162071 9.481236 2.159816 34 H 4.068079 3.300852 3.916560 11.132572 2.193591 35 H 2.788836 5.287425 7.161708 9.302572 2.828847 36 H 4.057088 5.499167 6.959211 11.051052 2.764491 37 H 3.250396 6.381111 7.969323 10.119477 3.498868 38 H 3.789006 1.921084 4.050876 9.739677 1.932029 39 H 5.268678 3.537898 4.939552 11.520573 2.709161 40 H 7.581051 6.051622 5.758118 15.063379 4.726865 41 H 7.571779 5.289397 5.822701 13.982368 4.712032 42 H 6.410648 3.226026 2.152659 12.919643 4.004137 43 H 3.358020 7.318677 8.674542 7.741224 5.824117 44 H 7.106068 2.102384 2.149528 11.945278 4.950611 45 H 4.108468 8.207035 9.827578 5.631446 7.095042 46 H 2.446468 5.911079 8.072875 5.650422 4.878996 47 H 5.844313 9.637565 11.410498 3.492107 8.893769 48 H 4.842075 7.792493 9.957144 3.492742 7.270048 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570428 3.635353 1.396259 3.628688 4.915856 18 C 3.672386 4.450085 5.905616 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168761 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571905 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174548 6.526060 24 C 4.938479 5.579419 7.045116 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680349 8.326394 6.619385 4.728362 27 C 5.218735 5.879451 7.078539 5.346600 4.120673 28 C 7.360458 7.819886 9.434200 7.689476 5.975600 29 C 6.581111 7.145194 8.348407 6.620391 5.505804 30 C 7.542312 8.028182 9.449021 7.694505 6.305354 31 C 8.916469 9.353577 10.749559 8.998819 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089947 2.829964 4.230686 3.124624 35 H 2.165285 4.185056 3.537846 1.091004 2.743844 36 H 2.170604 4.234955 2.692037 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762054 3.869205 2.130365 3.645984 4.943626 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629094 5.707680 3.426358 5.391070 7.026979 42 H 5.086417 2.870324 3.919304 6.387186 5.615919 43 H 4.944806 5.449401 7.188717 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821653 8.581995 6.943428 4.859582 46 H 4.565266 5.319982 6.249246 4.562473 3.713310 47 H 8.300214 8.702456 10.410426 8.674023 6.872180 48 H 7.043975 7.603688 8.609329 6.935423 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286215 6.826608 4.501886 4.967782 22 C 6.654423 7.289131 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917261 7.797273 1.469653 9.267143 9.165169 25 C 4.877488 4.314637 7.252750 5.542820 5.040401 26 C 9.117259 9.143804 2.509709 10.483636 10.510452 27 C 8.134082 7.595446 2.481104 9.431178 8.962654 28 C 10.316562 10.141577 3.778455 11.674559 11.520310 29 C 9.455139 8.764257 3.760558 10.735266 10.121049 30 C 10.473500 9.976811 4.270777 11.794322 11.348977 31 C 11.820112 11.195759 5.699069 13.126229 12.557847 32 H 2.736683 3.856286 4.305575 3.967598 4.823021 33 H 4.135622 4.487363 3.629018 5.466149 5.742805 34 H 2.891524 4.123743 4.787551 4.167547 5.117435 35 H 4.547953 3.839389 4.089613 5.566171 4.988425 36 H 3.346861 3.002574 5.342231 4.128433 3.842500 37 H 4.527259 4.630623 4.294414 5.488909 5.574105 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917688 3.400460 1.084122 42 H 3.676854 4.781630 7.099880 4.361801 5.342943 43 H 7.572989 8.328508 2.219779 8.915403 9.581951 44 H 5.763338 4.862445 7.957143 6.323672 5.493016 45 H 9.229140 9.525474 2.744169 10.600322 10.868291 46 H 7.384955 6.650400 2.668780 8.634370 8.002573 47 H 11.240522 11.164835 4.653911 12.608437 12.543364 48 H 9.804653 8.857529 4.628133 11.028461 10.178978 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829660 2.537068 9.800789 0.000000 25 C 2.089270 7.654270 5.589881 7.957355 0.000000 26 C 8.832645 3.023194 11.093398 1.402932 9.030855 27 C 8.048029 3.775624 9.772366 1.402361 7.829820 28 C 9.883705 4.406603 12.200198 2.424394 9.869742 29 C 9.186489 4.956929 11.007045 2.425275 8.779003 30 C 10.048955 5.215253 12.166260 2.801318 9.759006 31 C 11.281076 6.619915 13.437601 4.229629 10.842848 32 H 4.931904 4.210317 4.841205 5.685561 6.023754 33 H 3.201051 3.814152 6.125387 4.663110 3.870510 34 H 2.644231 4.596513 5.107454 6.057411 4.134354 35 H 6.395110 4.866672 5.723220 4.890113 6.515690 36 H 6.130184 5.780593 4.312060 6.390240 6.560777 37 H 6.992297 4.638652 5.929243 5.349203 7.579696 38 H 3.676265 5.656381 5.115772 5.627233 3.138913 39 H 4.673747 7.271876 3.372220 7.420034 4.258734 40 H 5.013412 8.508991 2.162167 9.982611 6.291857 41 H 5.752755 9.428334 2.144646 9.837155 5.505422 42 H 1.081205 6.933266 5.137670 8.217588 3.149054 43 H 7.602549 1.080620 9.816408 2.947109 8.460656 44 H 3.135041 8.473517 6.176474 8.521537 1.081467 45 H 8.943819 2.725094 11.329517 2.165031 9.367154 46 H 7.484527 4.041592 8.876843 2.146438 7.167231 47 H 10.711777 5.065638 13.185138 3.407463 10.755956 48 H 9.547053 5.899341 11.167892 3.408633 8.921664 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074144 7.515975 8.388974 33 H 5.702501 5.026081 6.817211 6.260421 7.062950 34 H 7.053617 6.556065 8.283115 7.862554 8.645921 35 H 6.244969 4.653500 7.180732 5.842687 7.012843 36 H 7.699552 6.337421 8.754582 7.578577 8.706209 37 H 6.537541 5.502327 7.626169 6.755775 7.725553 38 H 6.922908 5.327677 7.787135 6.403605 7.564816 39 H 8.795927 7.039974 9.685876 8.116414 9.387833 40 H 11.140765 10.254038 12.380399 11.585569 12.589362 41 H 11.208728 9.502874 12.145384 10.583480 11.865336 42 H 9.153931 8.592634 10.284715 9.786829 10.578089 43 H 2.914422 4.322626 4.250860 5.322120 5.296483 44 H 9.592694 8.247147 10.320197 9.076945 10.086936 45 H 1.084895 3.404090 2.129714 3.873941 3.387454 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383299 3.255799 0.000000 34 H 10.010170 2.600612 1.779354 0.000000 35 H 8.253070 3.058782 4.262410 4.742005 0.000000 36 H 9.983786 2.497201 4.715112 4.522252 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735684 4.031688 2.595636 3.460936 3.485600 39 H 10.538140 4.316434 4.524815 4.583168 3.536988 40 H 13.947935 4.492468 6.144168 4.647934 6.436407 41 H 13.011165 5.802991 6.595908 6.117646 5.550407 42 H 11.856063 4.892686 3.584183 2.543371 6.828182 43 H 6.630469 5.142544 4.653828 5.377277 5.923117 44 H 11.075004 6.955244 4.764893 5.186570 7.110789 45 H 4.579412 6.841223 5.856246 7.034222 6.728356 46 H 4.595253 5.568598 4.593329 6.087359 3.763425 47 H 2.674679 8.952491 7.678722 9.101103 8.210810 48 H 2.674657 8.044197 6.785332 8.413050 6.041908 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162435 4.703820 2.407402 0.000000 40 H 4.931200 6.133245 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344414 4.653165 43 H 6.815878 5.598964 6.650971 8.332526 9.348858 44 H 7.244244 8.325868 3.662454 4.640433 7.107585 45 H 8.027132 6.782355 7.417408 9.289687 11.168836 46 H 5.484278 4.850983 4.469631 6.040042 9.508693 47 H 9.750161 8.557830 8.798248 10.735747 13.276479 48 H 7.809706 7.143674 6.524942 8.104745 11.935998 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473568 7.597246 0.000000 44 H 5.767287 4.166342 9.282200 0.000000 45 H 11.639312 9.143320 2.246275 10.010384 0.000000 46 H 8.494879 8.088787 4.796008 7.561356 4.296996 47 H 13.190801 11.066163 4.697555 11.211895 2.451821 48 H 10.536376 10.233431 6.345079 9.105765 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760340 0.0623241 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3864646258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2784 2604. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3373 448. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000002875 -0.000001944 2 9 0.000000319 -0.000002237 -0.000000653 3 9 -0.000000117 0.000001165 -0.000000197 4 8 -0.000000217 0.000001376 0.000000575 5 7 0.000000052 -0.000001010 0.000002620 6 7 0.000000133 -0.000000131 -0.000001348 7 7 -0.000000335 0.000000256 0.000003616 8 7 -0.000000179 -0.000001020 0.000004780 9 7 -0.000000256 0.000002478 -0.000000033 10 6 -0.000000025 0.000000034 0.000000083 11 6 0.000000107 -0.000000344 -0.000001593 12 6 0.000000058 -0.000001260 0.000001228 13 6 -0.000000009 0.000000305 0.000000051 14 6 0.000000026 0.000001008 -0.000002617 15 6 0.000000111 -0.000001022 -0.000001488 16 6 0.000000102 -0.000000784 -0.000000500 17 6 -0.000000211 0.000001764 0.000000336 18 6 0.000000254 -0.000001090 -0.000001199 19 6 0.000000068 -0.000000557 -0.000000500 20 6 -0.000000268 0.000002068 0.000000255 21 6 0.000000069 -0.000001915 0.000003539 22 6 0.000000361 -0.000002551 -0.000001729 23 6 -0.000000094 0.000000877 -0.000000061 24 6 0.000000079 -0.000000326 -0.000001074 25 6 -0.000000251 0.000000146 0.000004697 26 6 0.000000287 -0.000001123 -0.000001187 27 6 -0.000000137 0.000001240 -0.000000681 28 6 0.000000110 -0.000000405 -0.000001031 29 6 -0.000000103 0.000001992 -0.000000407 30 6 -0.000000025 0.000001131 -0.000000456 31 6 -0.000000367 0.000001822 -0.000000205 32 1 0.000000268 -0.000001288 -0.000001976 33 1 0.000000085 -0.000001410 0.000001333 34 1 0.000000239 -0.000002375 0.000000809 35 1 -0.000000090 0.000001926 -0.000002264 36 1 -0.000000017 0.000001427 -0.000002695 37 1 0.000000150 0.000000663 -0.000003800 38 1 -0.000000254 0.000001375 0.000001670 39 1 -0.000000358 0.000002669 0.000000597 40 1 0.000000231 -0.000001473 -0.000000763 41 1 -0.000000404 0.000003200 0.000000499 42 1 0.000000142 -0.000002919 0.000003187 43 1 0.000000492 -0.000003455 -0.000001880 44 1 -0.000000459 0.000001031 0.000005630 45 1 0.000000341 -0.000002354 -0.000001463 46 1 -0.000000209 0.000001882 -0.000000631 47 1 0.000000147 -0.000001084 -0.000001003 48 1 -0.000000384 0.000003172 -0.000000128 ------------------------------------------------------------------- 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 0.000000134 RMS 0.000000029 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 165 DE= -1.82D-11 DEPred=-4.72D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00061 0.00217 0.00299 0.00356 0.00466 Eigenvalues --- 0.00581 0.00994 0.01239 0.01482 0.01544 Eigenvalues --- 0.01651 0.01798 0.01920 0.01969 0.02072 Eigenvalues --- 0.02111 0.02134 0.02159 0.02173 0.02197 Eigenvalues --- 0.02204 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02355 0.02482 Eigenvalues --- 0.02521 0.02936 0.03253 0.03832 0.04827 Eigenvalues --- 0.04935 0.05010 0.05458 0.05590 0.05640 Eigenvalues --- 0.05738 0.05923 0.06488 0.06756 0.07278 Eigenvalues --- 0.07450 0.08202 0.09221 0.09293 0.12309 Eigenvalues --- 0.12870 0.14607 0.15083 0.15887 0.15991 Eigenvalues --- 0.15996 0.16003 0.16009 0.16015 0.16041 Eigenvalues --- 0.16080 0.16225 0.16272 0.16847 0.17076 Eigenvalues --- 0.17893 0.18423 0.20671 0.21514 0.22019 Eigenvalues --- 0.22496 0.22812 0.23336 0.23911 0.24092 Eigenvalues --- 0.24243 0.24548 0.24732 0.25003 0.25011 Eigenvalues --- 0.25087 0.25943 0.26595 0.26805 0.27277 Eigenvalues --- 0.28337 0.29222 0.29492 0.31123 0.31557 Eigenvalues --- 0.32519 0.33391 0.33912 0.34410 0.34508 Eigenvalues --- 0.34535 0.34585 0.34826 0.35378 0.35413 Eigenvalues --- 0.35420 0.35479 0.35495 0.35558 0.35586 Eigenvalues --- 0.35705 0.35961 0.35997 0.36197 0.36594 Eigenvalues --- 0.37349 0.41302 0.42312 0.42673 0.42850 Eigenvalues --- 0.43152 0.44510 0.45288 0.45813 0.46409 Eigenvalues --- 0.46817 0.47220 0.47667 0.47706 0.48033 Eigenvalues --- 0.48733 0.49268 0.50714 0.51494 0.52833 Eigenvalues --- 0.53394 0.55436 0.56395 0.57764 0.61757 Eigenvalues --- 0.63892 0.66697 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.19366288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72365 0.27635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 -0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 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 0.000012 0.000004 NO Predicted change in Energy=-5.647845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701234 2.561142 2 9 0 -3.564275 -1.136558 1.728030 3 9 0 -6.998697 -1.092970 -1.444084 4 8 0 -0.864835 0.296941 -1.249645 5 7 0 -2.136035 2.031916 0.742852 6 7 0 1.551059 -1.019858 0.226882 7 7 0 -1.834014 2.740204 -0.365488 8 7 0 -3.515852 3.729761 0.760028 9 7 0 8.659858 0.910536 -1.678157 10 6 0 -1.554994 -0.206810 -0.135052 11 6 0 -0.884040 -1.560000 0.255000 12 6 0 -1.434369 0.798747 1.032768 13 6 0 -3.029967 -0.450541 -0.476199 14 6 0 -0.801517 -2.504266 -0.945462 15 6 0 0.479773 -1.381615 0.865119 16 6 0 -3.962329 -0.899198 0.459712 17 6 0 -3.507837 -0.231891 -1.769788 18 6 0 2.651015 -0.965473 1.052713 19 6 0 -5.296968 -1.122627 0.166482 20 6 0 -4.838914 -0.442214 -2.115265 21 6 0 -3.140286 2.632361 1.397643 22 6 0 2.402193 -1.304153 2.359768 23 6 0 -5.712394 -0.884574 -1.134749 24 6 0 3.947893 -0.566656 0.487971 25 6 0 -2.691344 3.746106 -0.312057 26 6 0 5.110704 -0.517391 1.271337 27 6 0 4.034024 -0.224369 -0.869246 28 6 0 6.322852 -0.138536 0.720278 29 6 0 5.241313 0.156002 -1.432131 30 6 0 6.395156 0.201114 -0.638446 31 6 0 7.643586 0.592214 -1.211627 32 1 0 -1.525264 -2.012116 1.017888 33 1 0 -0.377239 1.029858 1.187199 34 1 0 -1.850605 0.392111 1.954385 35 1 0 -0.146629 -2.086559 -1.711576 36 1 0 -1.792514 -2.664857 -1.377632 37 1 0 -0.401233 -3.472210 -0.633123 38 1 0 -1.066726 1.250784 -1.305415 39 1 0 -2.801721 0.106024 -2.519871 40 1 0 -5.983993 -1.469822 0.928910 41 1 0 -5.197445 -0.269356 -3.123678 42 1 0 -3.552952 2.246172 2.319364 43 1 0 3.084807 -1.343938 3.196544 44 1 0 -2.712759 4.514240 -1.073031 45 1 0 5.075774 -0.778015 2.323882 46 1 0 3.135967 -0.261119 -1.475348 47 1 0 7.215829 -0.104302 1.335095 48 1 0 5.296886 0.418955 -2.483151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430753 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596153 4.267136 6.292371 0.000000 5 N 5.057230 3.612433 6.180055 2.931916 0.000000 6 N 2.560017 5.332327 8.711820 3.122601 4.813960 7 N 5.913717 4.733487 6.521545 2.773188 1.349557 8 N 7.137423 4.961898 6.344057 4.780265 2.187891 9 N 9.346041 12.853877 15.787944 9.554051 11.120705 10 C 3.849518 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655157 2.960624 6.377706 2.405325 1.448133 13 C 5.008272 2.369542 4.135255 2.417592 2.906508 14 C 3.917955 4.080566 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016248 4.302278 16 C 5.222212 1.350340 3.589083 3.734585 3.465104 17 C 6.249055 3.613356 3.610214 2.745118 3.649660 18 C 2.535363 6.254211 9.968310 4.388137 5.656519 19 C 6.530156 2.332563 2.343221 4.864607 4.502759 20 C 7.395757 4.108252 2.353429 4.133879 4.647118 21 C 5.939126 3.807056 6.069665 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124923 5.859974 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635130 11.128238 5.189167 6.620553 25 C 7.055222 5.363242 6.576582 4.013969 2.087977 26 C 4.698414 8.709030 12.423461 6.536478 7.700226 27 C 4.972846 8.081590 11.081780 4.941183 6.764563 28 C 6.072905 9.988338 13.529933 7.465459 8.732934 29 C 6.289797 9.444348 12.303573 6.110499 7.916746 30 C 6.761410 10.323752 13.480319 7.286303 8.834084 31 C 8.185730 11.715220 14.740771 8.513627 10.076394 32 H 2.767326 2.329908 6.071623 3.302971 4.099131 33 H 3.258640 3.891408 7.434632 2.590971 2.072421 34 H 3.393642 2.307538 6.344913 3.353597 2.058699 35 H 4.382889 4.941022 6.928897 2.531851 5.190740 36 H 4.786463 3.888442 5.438713 3.106319 5.164701 37 H 3.829691 4.586410 7.060098 3.847276 5.932811 38 H 5.193030 4.597711 6.379709 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846759 40 H 6.933486 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442254 42 H 5.844785 3.434045 6.098080 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169340 6.683876 44 H 7.989655 6.364161 7.067372 4.607779 3.129213 45 H 4.428912 8.667989 12.652652 7.015444 7.899719 46 H 4.904783 7.478053 10.168795 4.045836 6.162177 47 H 6.771399 10.836540 14.517371 8.493469 9.611012 48 H 7.113952 9.933472 12.431691 6.285159 8.261783 6 7 8 9 10 6 N 0.000000 7 N 5.093887 0.000000 8 N 6.965394 2.252685 0.000000 9 N 7.608588 10.732759 12.733447 0.000000 10 C 3.231039 2.969149 4.488064 10.390998 0.000000 11 C 2.494444 4.447382 5.929844 10.046225 1.559949 12 C 3.587417 2.425714 3.605246 10.452513 1.545800 13 C 4.669502 3.409313 4.386259 11.830015 1.533406 14 C 3.018688 5.376512 7.009950 10.085402 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296036 4.660128 12.929239 2.574570 17 C 5.495454 3.688778 4.700501 12.221552 2.546878 18 C 1.376538 5.988223 7.756361 6.861724 4.435862 19 C 6.849065 5.215027 5.202917 14.224255 3.864196 20 C 6.830160 4.713696 5.236715 13.573424 3.841978 21 C 6.059547 2.196954 1.323589 12.315382 3.594885 22 C 2.313969 6.459821 7.932384 7.769688 4.804958 23 C 7.391218 5.364011 5.450419 14.494114 4.329288 24 C 2.453236 6.715218 8.616304 5.392293 5.549721 25 C 6.403347 1.322766 1.352570 11.779494 4.116815 26 C 3.743584 7.843482 9.628977 4.830630 6.819524 27 C 2.828324 6.593659 8.676999 4.831220 5.637063 28 C 4.877517 8.717826 10.571915 3.509222 7.924437 29 C 4.213423 7.607632 9.709029 3.509459 6.928479 30 C 5.069994 8.616305 10.612971 2.590976 7.976509 31 C 6.464284 9.754727 11.758600 1.162664 9.295769 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973530 2.730991 4.162071 9.481225 2.159816 34 H 4.068076 3.300852 3.916560 11.132563 2.193591 35 H 2.788838 5.287424 7.161708 9.302575 2.828847 36 H 4.057089 5.499167 6.959212 11.051055 2.764492 37 H 3.250398 6.381111 7.969323 10.119482 3.498868 38 H 3.789004 1.921084 4.050876 9.739669 1.932029 39 H 5.268677 3.537899 4.939553 11.520569 2.709161 40 H 7.581050 6.051621 5.758117 15.063375 4.726864 41 H 7.571778 5.289398 5.822702 13.982364 4.712032 42 H 6.410644 3.226026 2.152659 12.919629 4.004137 43 H 3.358020 7.318680 8.674545 7.741224 5.824118 44 H 7.106065 2.102384 2.149528 11.945262 4.950611 45 H 4.108467 8.207054 9.827599 5.631446 7.095048 46 H 2.446468 5.911044 8.072839 5.650422 4.878982 47 H 5.844313 9.637575 11.410509 3.492106 8.893772 48 H 4.842074 7.792459 9.957108 3.492742 7.270035 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813330 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450083 5.905615 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832641 5.824595 20 C 4.744327 4.800106 2.441085 4.681995 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571907 6.187061 4.756950 2.436324 23 C 5.069577 5.082636 2.795977 5.174548 6.526060 24 C 4.938479 5.579415 7.045114 5.325970 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680353 8.326396 6.619382 4.728362 27 C 5.218735 5.879435 7.078532 5.346607 4.120673 28 C 7.360457 7.819887 9.434200 7.689474 5.975600 29 C 6.581110 7.145178 8.348399 6.620398 5.505804 30 C 7.542311 8.028175 9.449017 7.694508 6.305354 31 C 8.916469 9.353568 10.749555 8.998822 7.715509 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579420 34 H 2.762769 1.089947 2.829964 4.230686 3.124623 35 H 2.165285 4.185055 3.537845 1.091004 2.743845 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762053 3.869206 2.130366 3.645983 4.943625 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387186 5.615918 43 H 4.944806 5.449403 7.188718 5.797076 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821665 8.582000 6.943421 4.859582 46 H 4.565266 5.319957 6.249235 4.562486 3.713309 47 H 8.300213 8.702462 10.410428 8.674019 6.872180 48 H 7.043975 7.603666 8.609319 6.935434 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286216 6.826607 4.501885 4.967783 22 C 6.654423 7.289131 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917259 7.797272 1.469653 9.267141 9.165168 25 C 4.877487 4.314637 7.252750 5.542819 5.040401 26 C 9.117260 9.143806 2.509709 10.483637 10.510453 27 C 8.134076 7.595440 2.481104 9.431173 8.962648 28 C 10.316562 10.141577 3.778455 11.674560 11.520310 29 C 9.455133 8.764251 3.760558 10.735260 10.121043 30 C 10.473497 9.976808 4.270777 11.794319 11.348974 31 C 11.820108 11.195755 5.699069 13.126226 12.557843 32 H 2.736683 3.856285 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629016 5.466149 5.742805 34 H 2.891524 4.123744 4.787549 4.167547 5.117436 35 H 4.547954 3.839388 4.089614 5.566171 4.988424 36 H 3.346862 3.002573 5.342231 4.128434 3.842500 37 H 4.527261 4.630623 4.294414 5.488910 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351925 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781631 7.099878 4.361800 5.342944 43 H 7.572990 8.328509 2.219779 8.915403 9.581951 44 H 5.763336 4.862446 7.957143 6.323670 5.493016 45 H 9.229145 9.525479 2.744169 10.600325 10.868294 46 H 7.384945 6.650390 2.668780 8.634362 8.002564 47 H 11.240524 11.164837 4.653910 12.608439 12.543365 48 H 9.804644 8.857519 4.628133 11.028453 10.178969 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829655 2.537068 9.800787 0.000000 25 C 2.089270 7.654273 5.589880 7.957350 0.000000 26 C 8.832651 3.023195 11.093400 1.402932 9.030863 27 C 8.048008 3.775624 9.772361 1.402361 7.829797 28 C 9.883708 4.406604 12.200199 2.424394 9.869746 29 C 9.186467 4.956929 11.007040 2.425275 8.778978 30 C 10.048944 5.215253 12.166257 2.801318 9.758995 31 C 11.281063 6.619915 13.437597 4.229629 10.842834 32 H 4.931904 4.210317 4.841204 5.685561 6.023754 33 H 3.201052 3.814154 6.125388 4.663104 3.870511 34 H 2.644231 4.596514 5.107455 6.057407 4.134354 35 H 6.395110 4.866672 5.723219 4.890114 6.515689 36 H 6.130185 5.780592 4.312060 6.390241 6.560777 37 H 6.992297 4.638649 5.929243 5.349204 7.579695 38 H 3.676265 5.656384 5.115771 5.627230 3.138913 39 H 4.673748 7.271877 3.372220 7.420033 4.258735 40 H 5.013411 8.508991 2.162167 9.982609 6.291855 41 H 5.752756 9.428334 2.144646 9.837154 5.505423 42 H 1.081205 6.933267 5.137671 8.217583 3.149054 43 H 7.602552 1.080620 9.816408 2.947109 8.460659 44 H 3.135041 8.473521 6.176473 8.521533 1.081467 45 H 8.943837 2.725095 11.329521 2.165031 9.367175 46 H 7.484495 4.041591 8.876836 2.146438 7.167193 47 H 10.711786 5.065638 13.185140 3.407463 10.755968 48 H 9.547021 5.899341 11.167884 3.408633 8.921626 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716426 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074144 7.515975 8.388974 33 H 5.702506 5.026062 6.817212 6.260402 7.062941 34 H 7.053621 6.556051 8.283115 7.862539 8.645913 35 H 6.244966 4.653508 7.180731 5.842695 7.012846 36 H 7.699549 6.337427 8.754581 7.578583 8.706212 37 H 6.537535 5.502339 7.626165 6.755787 7.725558 38 H 6.922914 5.327662 7.787137 6.403590 7.564809 39 H 8.795929 7.039967 9.685876 8.116407 9.387830 40 H 11.140766 10.254033 12.380399 11.585564 12.589359 41 H 11.208729 9.502869 12.145384 10.583474 11.865333 42 H 9.153937 8.592614 10.284717 9.786808 10.578078 43 H 2.914422 4.322626 4.250861 5.322120 5.296484 44 H 9.592703 8.247123 10.320201 9.076919 10.086924 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383289 3.255800 0.000000 34 H 10.010161 2.600612 1.779354 0.000000 35 H 8.253073 3.058782 4.262409 4.742005 0.000000 36 H 9.983789 2.497201 4.715112 4.522253 1.776199 37 H 9.031795 2.474098 4.856210 4.871228 1.774236 38 H 8.735677 4.031688 2.595636 3.460936 3.485600 39 H 10.538136 4.316433 4.524815 4.583169 3.536986 40 H 13.947932 4.492468 6.144168 4.647935 6.436408 41 H 13.011161 5.802990 6.595908 6.117647 5.550405 42 H 11.856050 4.892685 3.584183 2.543371 6.828182 43 H 6.630469 5.142544 4.653831 5.377278 5.923116 44 H 11.074989 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841222 5.856262 7.034233 6.728350 46 H 4.595253 5.568599 4.593299 6.087338 3.763439 47 H 2.674679 8.952490 7.678729 9.101108 8.210806 48 H 2.674657 8.044198 6.785306 8.413030 6.041919 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162434 4.703820 2.407402 0.000000 40 H 4.931201 6.133247 6.047596 4.950175 0.000000 41 H 4.514495 6.282101 4.762325 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344415 4.653164 43 H 6.815877 5.598961 6.650974 8.332527 9.348858 44 H 7.244245 8.325867 3.662454 4.640434 7.107584 45 H 8.027126 6.782342 7.417420 9.289692 11.168840 46 H 5.484290 4.851004 4.469604 6.040030 9.508686 47 H 9.750158 8.557822 8.798254 10.735749 13.276481 48 H 7.809716 7.143692 6.524919 8.104734 11.935991 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473568 7.597248 0.000000 44 H 5.767288 4.166342 9.282204 0.000000 45 H 11.639315 9.143338 2.246275 10.010406 0.000000 46 H 8.494870 8.088757 4.796007 7.561317 4.296996 47 H 13.190803 11.066172 4.697556 11.211908 2.451821 48 H 10.536367 10.233401 6.345079 9.105725 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760338 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3866696920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 590. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000002898 -0.000001943 2 9 0.000000287 -0.000002220 -0.000000755 3 9 -0.000000157 0.000001156 -0.000000197 4 8 -0.000000190 0.000001345 0.000000567 5 7 -0.000000115 -0.000000933 0.000002730 6 7 0.000000072 -0.000000194 -0.000001236 7 7 -0.000000212 0.000000242 0.000003486 8 7 -0.000000206 -0.000001140 0.000004917 9 7 -0.000000315 0.000002460 -0.000000020 10 6 -0.000000024 0.000000027 0.000000093 11 6 0.000000143 -0.000000380 -0.000001533 12 6 0.000000084 -0.000001276 0.000001222 13 6 -0.000000087 0.000000317 -0.000000048 14 6 0.000000040 0.000000996 -0.000002654 15 6 0.000000243 -0.000000966 -0.000001539 16 6 0.000000172 -0.000000811 -0.000000333 17 6 -0.000000209 0.000001764 0.000000355 18 6 0.000000190 -0.000001023 -0.000001422 19 6 0.000000120 -0.000000571 -0.000000403 20 6 -0.000000237 0.000002082 0.000000244 21 6 0.000000058 -0.000001889 0.000003552 22 6 0.000000404 -0.000002562 -0.000001682 23 6 -0.000000108 0.000000906 -0.000000176 24 6 0.000000107 -0.000000308 -0.000001083 25 6 -0.000000227 0.000000136 0.000004692 26 6 0.000000167 -0.000001141 -0.000001144 27 6 -0.000000089 0.000001242 -0.000000720 28 6 0.000000091 -0.000000445 -0.000000801 29 6 -0.000000298 0.000001938 -0.000000440 30 6 -0.000000146 0.000001135 -0.000000586 31 6 -0.000000077 0.000001904 -0.000000291 32 1 0.000000275 -0.000001274 -0.000001990 33 1 0.000000077 -0.000001400 0.000001335 34 1 0.000000243 -0.000002369 0.000000789 35 1 -0.000000102 0.000001918 -0.000002249 36 1 -0.000000005 0.000001436 -0.000002685 37 1 0.000000136 0.000000680 -0.000003801 38 1 -0.000000256 0.000001404 0.000001669 39 1 -0.000000359 0.000002665 0.000000617 40 1 0.000000205 -0.000001484 -0.000000755 41 1 -0.000000416 0.000003198 0.000000502 42 1 0.000000168 -0.000002881 0.000003121 43 1 0.000000524 -0.000003466 -0.000001830 44 1 -0.000000451 0.000001045 0.000005609 45 1 0.000000383 -0.000002328 -0.000001476 46 1 -0.000000173 0.000001862 -0.000000601 47 1 0.000000212 -0.000001061 -0.000000971 48 1 -0.000000361 0.000003161 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005609 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000019 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 166 DE= 1.59D-11 DEPred=-5.65D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00062 0.00224 0.00303 0.00356 0.00466 Eigenvalues --- 0.00581 0.00994 0.01240 0.01482 0.01544 Eigenvalues --- 0.01650 0.01797 0.01918 0.01966 0.02072 Eigenvalues --- 0.02111 0.02134 0.02159 0.02173 0.02196 Eigenvalues --- 0.02204 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02936 0.03253 0.03832 0.04822 Eigenvalues --- 0.04936 0.05010 0.05458 0.05590 0.05640 Eigenvalues --- 0.05737 0.05924 0.06490 0.06755 0.07278 Eigenvalues --- 0.07450 0.08199 0.09219 0.09293 0.12309 Eigenvalues --- 0.12865 0.14606 0.15082 0.15883 0.15991 Eigenvalues --- 0.15996 0.16003 0.16009 0.16014 0.16040 Eigenvalues --- 0.16080 0.16222 0.16272 0.16855 0.17078 Eigenvalues --- 0.17895 0.18423 0.20661 0.21514 0.22023 Eigenvalues --- 0.22496 0.22811 0.23336 0.23912 0.24094 Eigenvalues --- 0.24245 0.24557 0.24724 0.25001 0.25012 Eigenvalues --- 0.25087 0.25942 0.26597 0.26805 0.27264 Eigenvalues --- 0.28335 0.29208 0.29489 0.31123 0.31554 Eigenvalues --- 0.32519 0.33403 0.33911 0.34409 0.34508 Eigenvalues --- 0.34535 0.34586 0.34826 0.35378 0.35413 Eigenvalues --- 0.35417 0.35480 0.35495 0.35558 0.35586 Eigenvalues --- 0.35705 0.35961 0.35996 0.36199 0.36595 Eigenvalues --- 0.37350 0.41289 0.42300 0.42678 0.42846 Eigenvalues --- 0.43151 0.44473 0.45265 0.45812 0.46396 Eigenvalues --- 0.46821 0.47209 0.47668 0.47709 0.48036 Eigenvalues --- 0.48726 0.49274 0.50695 0.51505 0.52826 Eigenvalues --- 0.53387 0.55460 0.56394 0.57760 0.61748 Eigenvalues --- 0.63921 0.66656 1.27040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.35303749D-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: 0.72102 0.27898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 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0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D102 0.00193 -0.00000 -0.00000 -0.00000 -0.00000 0.00193 D103 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D108 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D110 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 -0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.966890D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701229 2.561143 2 9 0 -3.564276 -1.136562 1.728028 3 9 0 -6.998696 -1.092973 -1.444088 4 8 0 -0.864835 0.296945 -1.249643 5 7 0 -2.136039 2.031916 0.742855 6 7 0 1.551060 -1.019856 0.226882 7 7 0 -1.834017 2.740205 -0.365483 8 7 0 -3.515857 3.729759 0.760032 9 7 0 8.659861 0.910527 -1.678161 10 6 0 -1.554995 -0.206808 -0.135051 11 6 0 -0.884039 -1.559997 0.255000 12 6 0 -1.434372 0.798748 1.032770 13 6 0 -3.029968 -0.450541 -0.476199 14 6 0 -0.801516 -2.504263 -0.945463 15 6 0 0.479774 -1.381612 0.865119 16 6 0 -3.962329 -0.899201 0.459711 17 6 0 -3.507837 -0.231888 -1.769788 18 6 0 2.651016 -0.965470 1.052713 19 6 0 -5.296968 -1.122631 0.166479 20 6 0 -4.838914 -0.442213 -2.115266 21 6 0 -3.140291 2.632359 1.397646 22 6 0 2.402193 -1.304149 2.359768 23 6 0 -5.712393 -0.884576 -1.134751 24 6 0 3.947894 -0.566656 0.487970 25 6 0 -2.691349 3.746107 -0.312051 26 6 0 5.110704 -0.517385 1.271337 27 6 0 4.034027 -0.224377 -0.869248 28 6 0 6.322853 -0.138532 0.720278 29 6 0 5.241316 0.155991 -1.432134 30 6 0 6.395158 0.201109 -0.638447 31 6 0 7.643589 0.592206 -1.211630 32 1 0 -1.525263 -2.012115 1.017887 33 1 0 -0.377242 1.029860 1.187203 34 1 0 -1.850607 0.392110 1.954387 35 1 0 -0.146628 -2.086554 -1.711576 36 1 0 -1.792512 -2.664854 -1.377633 37 1 0 -0.401230 -3.472207 -0.633125 38 1 0 -1.066727 1.250788 -1.305412 39 1 0 -2.801720 0.106028 -2.519870 40 1 0 -5.983993 -1.469828 0.928906 41 1 0 -5.197444 -0.269353 -3.123679 42 1 0 -3.552957 2.246168 2.319366 43 1 0 3.084807 -1.343932 3.196544 44 1 0 -2.712764 4.514242 -1.073025 45 1 0 5.075772 -0.778002 2.323884 46 1 0 3.135971 -0.261131 -1.475351 47 1 0 7.215829 -0.104294 1.335096 48 1 0 5.296891 0.418939 -2.483156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596150 4.267136 6.292371 0.000000 5 N 5.057227 3.612434 6.180055 2.931916 0.000000 6 N 2.560017 5.332328 8.711821 3.122602 4.813963 7 N 5.913714 4.733488 6.521545 2.773188 1.349557 8 N 7.137420 4.961899 6.344057 4.780264 2.187891 9 N 9.346041 12.853880 15.787945 9.554054 11.120714 10 C 3.849517 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087520 6.363493 2.390095 3.835016 12 C 3.655154 2.960624 6.377706 2.405325 1.448133 13 C 5.008271 2.369542 4.135255 2.417592 2.906509 14 C 3.917957 4.080565 6.375375 2.818386 5.020786 15 C 1.747005 4.142343 7.832194 3.016247 4.302278 16 C 5.222212 1.350340 3.589083 3.734585 3.465105 17 C 6.249054 3.613356 3.610214 2.745118 3.649659 18 C 2.535363 6.254212 9.968310 4.388137 5.656521 19 C 6.530156 2.332563 2.343221 4.864607 4.502760 20 C 7.395756 4.108252 2.353429 4.133879 4.647118 21 C 5.939123 3.807056 6.069665 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124922 5.859973 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635131 11.128238 5.189168 6.620557 25 C 7.055218 5.363243 6.576583 4.013969 2.087977 26 C 4.698414 8.709031 12.423462 6.536478 7.700228 27 C 4.972846 8.081593 11.081782 4.941187 6.764573 28 C 6.072905 9.988340 13.529933 7.465459 8.732938 29 C 6.289797 9.444351 12.303575 6.110503 7.916756 30 C 6.761410 10.323754 13.480320 7.286305 8.834092 31 C 8.185730 11.715223 14.740772 8.513630 10.076403 32 H 2.767326 2.329907 6.071624 3.302971 4.099131 33 H 3.258636 3.891408 7.434632 2.590971 2.072421 34 H 3.393640 2.307539 6.344913 3.353597 2.058699 35 H 4.382890 4.941021 6.928896 2.531852 5.190740 36 H 4.786464 3.888440 5.438711 3.106320 5.164701 37 H 3.829694 4.586409 7.060097 3.847276 5.932811 38 H 5.193027 4.597711 6.379710 0.976569 2.439054 39 H 6.457728 4.491120 4.495499 2.324102 3.846758 40 H 6.933487 2.569960 2.608207 5.837237 5.206109 41 H 8.351488 5.192143 2.596899 4.754388 5.442254 42 H 5.844783 3.434046 6.098079 4.874762 2.130481 43 H 2.445334 6.812477 11.102950 6.169339 6.683874 44 H 7.989651 6.364162 7.067373 4.607779 3.129213 45 H 4.428913 8.667990 12.652652 7.015442 7.899716 46 H 4.904783 7.478057 10.168796 4.045843 6.162191 47 H 6.771399 10.836542 14.517371 8.493468 9.611013 48 H 7.113952 9.933476 12.431693 6.285165 8.261797 6 7 8 9 10 6 N 0.000000 7 N 5.093889 0.000000 8 N 6.965397 2.252685 0.000000 9 N 7.608588 10.732769 12.733459 0.000000 10 C 3.231040 2.969149 4.488064 10.391001 0.000000 11 C 2.494444 4.447381 5.929844 10.046225 1.559949 12 C 3.587420 2.425713 3.605245 10.452520 1.545800 13 C 4.669503 3.409313 4.386259 11.830017 1.533406 14 C 3.018687 5.376512 7.009950 10.085400 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519622 4.296037 4.660129 12.929242 2.574570 17 C 5.495455 3.688778 4.700501 12.221554 2.546878 18 C 1.376538 5.988224 7.756363 6.861724 4.435862 19 C 6.849066 5.215028 5.202917 14.224257 3.864196 20 C 6.830161 4.713696 5.236714 13.573426 3.841978 21 C 6.059550 2.196954 1.323589 12.315392 3.594885 22 C 2.313969 6.459820 7.932383 7.769689 4.804957 23 C 7.391218 5.364011 5.450419 14.494116 4.329288 24 C 2.453236 6.715222 8.616309 5.392293 5.549723 25 C 6.403350 1.322766 1.352570 11.779505 4.116815 26 C 3.743585 7.843483 9.628978 4.830630 6.819525 27 C 2.828324 6.593669 8.677010 4.831220 5.637067 28 C 4.877517 8.717828 10.571919 3.509223 7.924438 29 C 4.213423 7.607644 9.709042 3.509459 6.928484 30 C 5.069994 8.616313 10.612980 2.590976 7.976511 31 C 6.464284 9.754736 11.758611 1.162664 9.295772 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973534 2.730990 4.162071 9.481233 2.159816 34 H 4.068079 3.300852 3.916560 11.132570 2.193591 35 H 2.788837 5.287425 7.161708 9.302573 2.828847 36 H 4.057088 5.499167 6.959211 11.051053 2.764492 37 H 3.250396 6.381111 7.969323 10.119478 3.498868 38 H 3.789005 1.921084 4.050876 9.739674 1.932029 39 H 5.268677 3.537898 4.939552 11.520571 2.709161 40 H 7.581051 6.051622 5.758118 15.063378 4.726864 41 H 7.571778 5.289398 5.822701 13.982365 4.712032 42 H 6.410647 3.226026 2.152659 12.919640 4.004137 43 H 3.358020 7.318678 8.674544 7.741225 5.824117 44 H 7.106068 2.102384 2.149528 11.945273 4.950610 45 H 4.108468 8.207050 9.827596 5.631446 7.095047 46 H 2.446468 5.911058 8.072854 5.650422 4.878987 47 H 5.844313 9.637575 11.410511 3.492106 8.893772 48 H 4.842074 7.792475 9.957125 3.492742 7.270041 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523996 2.526585 0.000000 14 C 1.529562 3.901768 3.066591 0.000000 15 C 1.504677 2.906206 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813329 4.486575 17 C 3.570428 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450085 5.905616 4.275578 2.218706 19 C 4.435433 4.400204 2.450312 4.832640 5.824595 20 C 4.744327 4.800106 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431429 22 C 3.910861 4.571907 6.187061 4.756951 2.436324 23 C 5.069577 5.082636 2.795977 5.174547 6.526060 24 C 4.938479 5.579419 7.045116 5.325969 3.582492 25 C 5.634062 3.474976 4.213485 6.560473 6.142903 26 C 6.169029 6.680354 8.326397 6.619382 4.728362 27 C 5.218735 5.879443 7.078535 5.346603 4.120673 28 C 7.360457 7.819890 9.434201 7.689473 5.975600 29 C 6.581110 7.145187 8.348402 6.620394 5.505804 30 C 7.542311 8.028181 9.449020 7.694505 6.305354 31 C 8.916469 9.353575 10.749557 8.998820 7.715510 32 H 1.094338 2.812371 2.633428 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149493 2.579421 34 H 2.762769 1.089946 2.829964 4.230685 3.124624 35 H 2.165285 4.185056 3.537845 1.091004 2.743844 36 H 2.170605 4.234956 2.692038 1.092993 3.440920 37 H 2.162965 4.699324 4.008161 1.093023 2.718730 38 H 3.220058 2.409688 2.726981 3.781575 3.745985 39 H 3.762054 3.869206 2.130365 3.645984 4.943625 40 H 5.145076 5.084906 3.426300 5.607262 6.464683 41 H 5.629094 5.707680 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919304 6.387185 5.615919 43 H 4.944806 5.449402 7.188718 5.797077 3.496164 44 H 6.481070 4.457977 5.010578 7.275202 6.979241 45 H 6.356977 6.821664 8.582000 6.943423 4.859583 46 H 4.565266 5.319967 6.249239 4.562480 3.713309 47 H 8.300213 8.702463 10.410429 8.674020 6.872180 48 H 7.043975 7.603676 8.609323 6.935429 6.136575 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640209 6.814405 0.000000 19 C 1.384617 2.782722 7.998784 0.000000 20 C 2.758214 1.391171 8.149168 2.424695 0.000000 21 C 3.745315 4.286215 6.826609 4.501885 4.967783 22 C 6.654423 7.289131 1.372956 8.007531 8.555846 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917260 7.797272 1.469653 9.267142 9.165168 25 C 4.877488 4.314637 7.252751 5.542819 5.040401 26 C 9.117261 9.143806 2.509709 10.483638 10.510453 27 C 8.134079 7.595442 2.481104 9.431175 8.962650 28 C 10.316563 10.141577 3.778455 11.674561 11.520311 29 C 9.455136 8.764253 3.760558 10.735263 10.121045 30 C 10.473499 9.976809 4.270777 11.794321 11.348975 31 C 11.820110 11.195756 5.699069 13.126228 12.557844 32 H 2.736683 3.856285 4.305575 3.967598 4.823020 33 H 4.135622 4.487363 3.629019 5.466150 5.742805 34 H 2.891524 4.123743 4.787552 4.167547 5.117435 35 H 4.547953 3.839388 4.089613 5.566170 4.988424 36 H 3.346860 3.002574 5.342231 4.128432 3.842499 37 H 4.527259 4.630623 4.294414 5.488909 5.574104 38 H 4.015298 2.893612 4.928911 5.068976 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650611 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781630 7.099881 4.361800 5.342943 43 H 7.572990 8.328508 2.219779 8.915404 9.581951 44 H 5.763337 4.862445 7.957144 6.323671 5.493016 45 H 9.229145 9.525478 2.744169 10.600326 10.868294 46 H 7.384949 6.650393 2.668780 8.634365 8.002567 47 H 11.240525 11.164837 4.653911 12.608440 12.543365 48 H 9.804648 8.857522 4.628133 11.028456 10.178971 21 22 23 24 25 21 C 0.000000 22 C 6.865924 0.000000 23 C 5.039601 8.845011 0.000000 24 C 7.829660 2.537068 9.800788 0.000000 25 C 2.089270 7.654271 5.589881 7.957355 0.000000 26 C 8.832653 3.023195 11.093400 1.402932 9.030864 27 C 8.048018 3.775624 9.772363 1.402361 7.829808 28 C 9.883712 4.406604 12.200199 2.424394 9.869749 29 C 9.186479 4.956929 11.007042 2.425275 8.778991 30 C 10.048953 5.215253 12.166258 2.801318 9.759004 31 C 11.281073 6.619915 13.437599 4.229629 10.842844 32 H 4.931903 4.210317 4.841204 5.685561 6.023754 33 H 3.201051 3.814153 6.125388 4.663109 3.870510 34 H 2.644231 4.596514 5.107455 6.057411 4.134354 35 H 6.395110 4.866672 5.723218 4.890113 6.515690 36 H 6.130184 5.780592 4.312059 6.390240 6.560777 37 H 6.992297 4.638650 5.929242 5.349202 7.579695 38 H 3.676265 5.656382 5.115772 5.627232 3.138913 39 H 4.673747 7.271876 3.372220 7.420033 4.258734 40 H 5.013411 8.508991 2.162167 9.982611 6.291856 41 H 5.752755 9.428334 2.144646 9.837154 5.505423 42 H 1.081205 6.933267 5.137670 8.217588 3.149054 43 H 7.602551 1.080620 9.816408 2.947109 8.460657 44 H 3.135041 8.473519 6.176474 8.521537 1.081467 45 H 8.943835 2.725095 11.329521 2.165031 9.367171 46 H 7.484509 4.041591 8.876838 2.146438 7.167208 47 H 10.711788 5.065638 13.185140 3.407463 10.755968 48 H 9.547036 5.899341 11.167886 3.408633 8.921643 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137018 8.074144 7.515975 8.388973 33 H 5.702508 5.026072 6.817216 6.260413 7.062948 34 H 7.053622 6.556058 8.283119 7.862547 8.645919 35 H 6.244966 4.653504 7.180730 5.842691 7.012844 36 H 7.699549 6.337424 8.754580 7.578580 8.706210 37 H 6.537535 5.502333 7.626164 6.755780 7.725554 38 H 6.922913 5.327668 7.787138 6.403596 7.564813 39 H 8.795928 7.039969 9.685876 8.116409 9.387831 40 H 11.140767 10.254035 12.380400 11.585567 12.589361 41 H 11.208728 9.502870 12.145384 10.583475 11.865333 42 H 9.153940 8.592624 10.284721 9.786819 10.578087 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592703 8.247134 10.320204 9.076932 10.086933 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383297 3.255799 0.000000 34 H 10.010168 2.600611 1.779354 0.000000 35 H 8.253071 3.058782 4.262410 4.742005 0.000000 36 H 9.983787 2.497201 4.715113 4.522252 1.776199 37 H 9.031790 2.474098 4.856210 4.871228 1.774236 38 H 8.735681 4.031688 2.595636 3.460937 3.485600 39 H 10.538138 4.316434 4.524815 4.583168 3.536987 40 H 13.947934 4.492468 6.144169 4.647935 6.436407 41 H 13.011162 5.802991 6.595908 6.117646 5.550405 42 H 11.856060 4.892685 3.584183 2.543371 6.828182 43 H 6.630469 5.142544 4.653830 5.377278 5.923117 44 H 11.075000 6.955243 4.764894 5.186570 7.110789 45 H 4.579412 6.841223 5.856260 7.034233 6.728352 46 H 4.595253 5.568598 4.593313 6.087347 3.763433 47 H 2.674679 8.952490 7.678731 9.101110 8.210806 48 H 2.674657 8.044197 6.785318 8.413040 6.041914 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816798 0.000000 39 H 3.162435 4.703820 2.407402 0.000000 40 H 4.931199 6.133245 6.047597 4.950175 0.000000 41 H 4.514495 6.282101 4.762326 2.498997 4.299214 42 H 6.394147 7.165920 4.506788 5.344414 4.653165 43 H 6.815877 5.598963 6.650972 8.332526 9.348859 44 H 7.244245 8.325867 3.662454 4.640434 7.107585 45 H 8.027127 6.782345 7.417417 9.289691 11.168840 46 H 5.484285 4.850995 4.469614 6.040034 9.508688 47 H 9.750158 8.557822 8.798254 10.735749 13.276482 48 H 7.809711 7.143684 6.524928 8.104737 11.935994 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473568 7.597248 0.000000 44 H 5.767287 4.166342 9.282201 0.000000 45 H 11.639314 9.143336 2.246276 10.010402 0.000000 46 H 8.494873 8.088770 4.796008 7.561333 4.296996 47 H 13.190802 11.066174 4.697556 11.211908 2.451821 48 H 10.536369 10.233416 6.345079 9.105743 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479463 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): 0.2760339 0.0623242 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3865205456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2405 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000002925 -0.000001938 2 9 0.000000288 -0.000002215 -0.000000764 3 9 -0.000000160 0.000001160 -0.000000196 4 8 -0.000000192 0.000001351 0.000000570 5 7 -0.000000156 -0.000000981 0.000002835 6 7 -0.000000047 -0.000000231 -0.000001120 7 7 -0.000000186 0.000000285 0.000003402 8 7 -0.000000141 -0.000001212 0.000004943 9 7 -0.000000283 0.000002474 -0.000000029 10 6 -0.000000005 0.000000004 0.000000079 11 6 0.000000185 -0.000000381 -0.000001487 12 6 0.000000126 -0.000001351 0.000001214 13 6 -0.000000080 0.000000334 -0.000000030 14 6 0.000000040 0.000001025 -0.000002640 15 6 0.000000347 -0.000000914 -0.000001657 16 6 0.000000218 -0.000000801 -0.000000308 17 6 -0.000000212 0.000001758 0.000000344 18 6 0.000000171 -0.000001008 -0.000001596 19 6 0.000000080 -0.000000570 -0.000000419 20 6 -0.000000215 0.000002085 0.000000231 21 6 0.000000013 -0.000001789 0.000003506 22 6 0.000000441 -0.000002562 -0.000001627 23 6 -0.000000118 0.000000900 -0.000000166 24 6 0.000000109 -0.000000303 -0.000001131 25 6 -0.000000294 0.000000198 0.000004692 26 6 0.000000155 -0.000001158 -0.000001147 27 6 -0.000000056 0.000001251 -0.000000687 28 6 0.000000140 -0.000000416 -0.000000931 29 6 -0.000000225 0.000001952 -0.000000365 30 6 -0.000000119 0.000001156 -0.000000632 31 6 -0.000000261 0.000001845 -0.000000208 32 1 0.000000263 -0.000001280 -0.000001994 33 1 0.000000080 -0.000001395 0.000001330 34 1 0.000000234 -0.000002361 0.000000791 35 1 -0.000000110 0.000001909 -0.000002241 36 1 -0.000000011 0.000001427 -0.000002694 37 1 0.000000137 0.000000679 -0.000003806 38 1 -0.000000267 0.000001387 0.000001684 39 1 -0.000000361 0.000002661 0.000000609 40 1 0.000000208 -0.000001478 -0.000000752 41 1 -0.000000415 0.000003194 0.000000507 42 1 0.000000187 -0.000002883 0.000003101 43 1 0.000000576 -0.000003469 -0.000001775 44 1 -0.000000450 0.000001026 0.000005620 45 1 0.000000359 -0.000002349 -0.000001452 46 1 -0.000000173 0.000001879 -0.000000592 47 1 0.000000201 -0.000001074 -0.000000973 48 1 -0.000000367 0.000003166 -0.000000098 ------------------------------------------------------------------- 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 0.000000168 RMS 0.000000029 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 167 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00061 0.00216 0.00294 0.00356 0.00465 Eigenvalues --- 0.00581 0.00994 0.01240 0.01482 0.01544 Eigenvalues --- 0.01651 0.01796 0.01918 0.01966 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02204 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02936 0.03254 0.03832 0.04828 Eigenvalues --- 0.04935 0.05010 0.05458 0.05590 0.05640 Eigenvalues --- 0.05738 0.05923 0.06487 0.06755 0.07278 Eigenvalues --- 0.07448 0.08200 0.09224 0.09293 0.12310 Eigenvalues --- 0.12868 0.14608 0.15088 0.15898 0.15991 Eigenvalues --- 0.15996 0.16003 0.16009 0.16015 0.16041 Eigenvalues --- 0.16080 0.16231 0.16272 0.16868 0.17077 Eigenvalues --- 0.17896 0.18425 0.20672 0.21514 0.22022 Eigenvalues --- 0.22496 0.22813 0.23337 0.23912 0.24097 Eigenvalues --- 0.24248 0.24559 0.24733 0.25002 0.25014 Eigenvalues --- 0.25087 0.25941 0.26598 0.26807 0.27262 Eigenvalues --- 0.28341 0.29199 0.29496 0.31142 0.31558 Eigenvalues --- 0.32519 0.33421 0.33908 0.34410 0.34509 Eigenvalues --- 0.34535 0.34587 0.34826 0.35378 0.35413 Eigenvalues --- 0.35416 0.35480 0.35495 0.35558 0.35586 Eigenvalues --- 0.35708 0.35961 0.35994 0.36203 0.36596 Eigenvalues --- 0.37371 0.41308 0.42299 0.42678 0.42876 Eigenvalues --- 0.43153 0.44495 0.45276 0.45811 0.46393 Eigenvalues --- 0.46820 0.47203 0.47667 0.47713 0.48035 Eigenvalues --- 0.48728 0.49297 0.50682 0.51625 0.52825 Eigenvalues --- 0.53387 0.55521 0.56407 0.57759 0.61757 Eigenvalues --- 0.63970 0.66720 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.95700835D-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= 6.09856610D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 -0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 0.00000 -0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 0.00000 0.00000 0.00000 0.00000 2.55599 R15 2.19712 0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 -0.00000 0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 -0.00000 0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 -0.00000 0.00000 -0.00000 -0.00000 1.86928 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94173 -0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96969 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A19 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 0.00000 -0.00000 -0.00000 1.89626 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92532 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19143 0.00000 0.00000 0.00000 0.00000 2.19143 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15793 -0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 A44 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07752 0.00000 0.00000 -0.00000 -0.00000 2.07752 A47 2.20519 -0.00000 0.00000 0.00000 0.00000 2.20519 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21245 -0.00000 0.00000 0.00000 0.00000 2.21245 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 0.00000 0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 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0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.094989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750658 -1.701245 2.561152 2 9 0 -3.564277 -1.136530 1.728041 3 9 0 -6.998696 -1.092974 -1.444078 4 8 0 -0.864831 0.296922 -1.249651 5 7 0 -2.136025 2.031921 0.742829 6 7 0 1.551056 -1.019859 0.226893 7 7 0 -1.834004 2.740196 -0.365518 8 7 0 -3.515839 3.729768 0.759989 9 7 0 8.659839 0.910579 -1.678153 10 6 0 -1.554991 -0.206816 -0.135053 11 6 0 -0.884042 -1.560003 0.255014 12 6 0 -1.434362 0.798753 1.032757 13 6 0 -3.029965 -0.450545 -0.476196 14 6 0 -0.801523 -2.504284 -0.945438 15 6 0 0.479771 -1.381619 0.865131 16 6 0 -3.962329 -0.899187 0.459719 17 6 0 -3.507833 -0.231910 -1.769789 18 6 0 2.651014 -0.965480 1.052721 19 6 0 -5.296969 -1.122615 0.166491 20 6 0 -4.838910 -0.442234 -2.115264 21 6 0 -3.140274 2.632374 1.397615 22 6 0 2.402195 -1.304164 2.359775 23 6 0 -5.712393 -0.884578 -1.134743 24 6 0 3.947889 -0.566658 0.487976 25 6 0 -2.691333 3.746101 -0.312097 26 6 0 5.110720 -0.517480 1.271318 27 6 0 4.033998 -0.224276 -0.869218 28 6 0 6.322864 -0.138612 0.720259 29 6 0 5.241282 0.156107 -1.432103 30 6 0 6.395144 0.201135 -0.638441 31 6 0 7.643570 0.592247 -1.211624 32 1 0 -1.525269 -2.012109 1.017906 33 1 0 -0.377231 1.029862 1.187184 34 1 0 -1.850597 0.392128 1.954379 35 1 0 -0.146636 -2.086585 -1.711558 36 1 0 -1.792521 -2.664879 -1.377605 37 1 0 -0.401239 -3.472224 -0.633090 38 1 0 -1.066721 1.250765 -1.305431 39 1 0 -2.801715 0.105992 -2.519876 40 1 0 -5.983995 -1.469798 0.928923 41 1 0 -5.197439 -0.269388 -3.123680 42 1 0 -3.552939 2.246195 2.319341 43 1 0 3.084810 -1.343946 3.196550 44 1 0 -2.712748 4.514227 -1.073079 45 1 0 5.075808 -0.778186 2.323844 46 1 0 3.135926 -0.260961 -1.475301 47 1 0 7.215857 -0.104447 1.335057 48 1 0 5.296837 0.419136 -2.483106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744390 4.675411 0.000000 4 O 4.596161 4.267136 6.292370 0.000000 5 N 5.057249 3.612427 6.180057 2.931916 0.000000 6 N 2.560017 5.332325 8.711817 3.122595 4.813950 7 N 5.913736 4.733481 6.521544 2.773189 1.349557 8 N 7.137442 4.961887 6.344056 4.780264 2.187891 9 N 9.346041 12.853865 15.787931 9.554032 11.120667 10 C 3.849527 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087523 6.363491 2.390096 3.835015 12 C 3.655174 2.960622 6.377708 2.405325 1.448134 13 C 5.008278 2.369541 4.135255 2.417591 2.906508 14 C 3.917947 4.080569 6.375374 2.818387 5.020785 15 C 1.747005 4.142344 7.832193 3.016249 4.302278 16 C 5.222219 1.350340 3.589084 3.734584 3.465102 17 C 6.249059 3.613355 3.610214 2.745117 3.649663 18 C 2.535363 6.254211 9.968308 4.388136 5.656517 19 C 6.530161 2.332563 2.343222 4.864606 4.502758 20 C 7.395759 4.108252 2.353429 4.133878 4.647121 21 C 5.939144 3.807046 6.069667 4.200000 1.340823 22 C 1.710497 6.002165 10.143503 5.124929 5.859984 23 C 7.489834 3.587954 1.339288 4.990792 4.982133 24 C 3.975881 7.635126 11.128233 5.189161 6.620541 25 C 7.055242 5.363234 6.576580 4.013969 2.087977 26 C 4.698415 8.709041 12.423467 6.536493 7.700263 27 C 4.972845 8.081568 11.081761 4.941143 6.764487 28 C 6.072906 9.988345 13.529935 7.465467 8.732956 29 C 6.289796 9.444325 12.303553 6.110460 7.916669 30 C 6.761410 10.323743 13.480309 7.286288 8.834055 31 C 8.185730 11.715210 14.740759 8.513610 10.076360 32 H 2.767325 2.329911 6.071621 3.302971 4.099130 33 H 3.258660 3.891407 7.434634 2.590969 2.072421 34 H 3.393658 2.307537 6.344916 3.353597 2.058699 35 H 4.382884 4.941023 6.928891 2.531851 5.190739 36 H 4.786455 3.888445 5.438710 3.106324 5.164703 37 H 3.829676 4.586416 7.060098 3.847276 5.932811 38 H 5.193043 4.597708 6.379708 0.976569 2.439054 39 H 6.457733 4.491120 4.495499 2.324102 3.846764 40 H 6.933491 2.569959 2.608208 5.837236 5.206106 41 H 8.351490 5.192143 2.596899 4.754386 5.442258 42 H 5.844801 3.434035 6.098083 4.874761 2.130481 43 H 2.445334 6.812482 11.102951 6.169345 6.683887 44 H 7.989675 6.364153 7.067369 4.607780 3.129214 45 H 4.428914 8.668014 12.652667 7.015477 7.899800 46 H 4.904781 7.478017 10.168765 4.045763 6.162051 47 H 6.771401 10.836555 14.517380 8.493488 9.611061 48 H 7.113951 9.933439 12.431661 6.285101 8.261669 6 7 8 9 10 6 N 0.000000 7 N 5.093878 0.000000 8 N 6.965383 2.252685 0.000000 9 N 7.608587 10.732719 12.733401 0.000000 10 C 3.231033 2.969148 4.488063 10.390981 0.000000 11 C 2.494444 4.447382 5.929842 10.046223 1.559949 12 C 3.587406 2.425714 3.605245 10.452485 1.545800 13 C 4.669497 3.409311 4.386256 11.829999 1.533405 14 C 3.018693 5.376513 7.009949 10.085413 2.550058 15 C 1.298410 4.884405 6.488623 8.867693 2.553583 16 C 5.519618 4.296032 4.660122 12.929226 2.574569 17 C 5.495449 3.688780 4.700504 12.221535 2.546877 18 C 1.376538 5.988224 7.756360 6.861724 4.435860 19 C 6.849062 5.215024 5.202911 14.224243 3.864196 20 C 6.830155 4.713697 5.236717 13.573409 3.841977 21 C 6.059536 2.196954 1.323589 12.315340 3.594884 22 C 2.313969 6.459834 7.932396 7.769689 4.804962 23 C 7.391214 5.364010 5.450418 14.494100 4.329288 24 C 2.453236 6.715208 8.616292 5.392293 5.549715 25 C 6.403338 1.322766 1.352570 11.779448 4.116815 26 C 3.743583 7.843524 9.629023 4.830630 6.819537 27 C 2.828323 6.593576 8.676912 4.831220 5.637029 28 C 4.877516 8.717852 10.571945 3.509222 7.924444 29 C 4.213422 7.607548 9.708938 3.509460 6.928447 30 C 5.069992 8.616275 10.612937 2.590976 7.976495 31 C 6.464282 9.754691 11.758559 1.162664 9.295754 32 H 3.327767 4.959192 6.082601 10.933767 2.142260 33 H 2.973517 2.730992 4.162072 9.481193 2.159815 34 H 4.068066 3.300852 3.916559 11.132536 2.193591 35 H 2.788845 5.287424 7.161706 9.302587 2.828845 36 H 4.057094 5.499171 6.959213 11.051066 2.764495 37 H 3.250403 6.381111 7.969322 10.119499 3.498868 38 H 3.788998 1.921084 4.050876 9.739642 1.932029 39 H 5.268672 3.537903 4.939559 11.520551 2.709161 40 H 7.581048 6.051616 5.758109 15.063364 4.726864 41 H 7.571772 5.289400 5.822707 13.982348 4.712031 42 H 6.410632 3.226026 2.152659 12.919589 4.004136 43 H 3.358020 7.318694 8.674559 7.741225 5.824122 44 H 7.106058 2.102384 2.149529 11.945214 4.950610 45 H 4.108465 8.207142 9.827700 5.631446 7.095078 46 H 2.446468 5.910902 8.072695 5.650423 4.878924 47 H 5.844312 9.637631 11.410574 3.492105 8.893789 48 H 4.842074 7.792329 9.956968 3.492742 7.269988 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523995 2.526586 0.000000 14 C 1.529562 3.901767 3.066591 0.000000 15 C 1.504677 2.906205 3.870957 2.486011 0.000000 16 C 3.155064 3.098708 1.395177 3.813331 4.486575 17 C 3.570425 3.635356 1.396259 3.628684 4.915854 18 C 3.672386 4.450080 5.905613 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832641 5.824595 20 C 4.744324 4.800108 2.441085 4.681991 6.168758 21 C 4.896136 2.530894 3.609395 6.111048 5.431428 22 C 3.910861 4.571915 6.187064 4.756946 2.436324 23 C 5.069575 5.082638 2.795977 5.174545 6.526059 24 C 4.938478 5.579405 7.045109 5.325973 3.582492 25 C 5.634062 3.474977 4.213483 6.560473 6.142904 26 C 6.169028 6.680380 8.326406 6.619367 4.728362 27 C 5.218734 5.879375 7.078505 5.346635 4.120671 28 C 7.360456 7.819902 9.434205 7.689463 5.975599 29 C 6.581109 7.145120 8.348371 6.620424 5.505803 30 C 7.542309 8.028152 9.449005 7.694515 6.305353 31 C 8.916467 9.353542 10.749541 8.998831 7.715508 32 H 1.094338 2.812371 2.633426 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579421 34 H 2.762768 1.089946 2.829966 4.230685 3.124621 35 H 2.165285 4.185054 3.537842 1.091004 2.743846 36 H 2.170605 4.234958 2.692040 1.092993 3.440920 37 H 2.162965 4.699323 4.008162 1.093023 2.718727 38 H 3.220059 2.409689 2.726979 3.781576 3.745988 39 H 3.762051 3.869209 2.130366 3.645979 4.943624 40 H 5.145076 5.084906 3.426300 5.607263 6.464683 41 H 5.629090 5.707683 3.426358 5.391064 7.026976 42 H 5.086413 2.870323 3.919303 6.387183 5.615916 43 H 4.944807 5.449411 7.188721 5.797072 3.496164 44 H 6.481070 4.457978 5.010575 7.275202 6.979243 45 H 6.356974 6.821727 8.582024 6.943388 4.859581 46 H 4.565265 5.319857 6.249189 4.562538 3.713307 47 H 8.300212 8.702497 10.410442 8.673999 6.872179 48 H 7.043974 7.603581 8.609278 6.935475 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371187 0.000000 18 C 6.640207 6.814402 0.000000 19 C 1.384618 2.782722 7.998783 0.000000 20 C 2.758213 1.391171 8.149165 2.424695 0.000000 21 C 3.745310 4.286219 6.826604 4.501882 4.967787 22 C 6.654426 7.289133 1.372956 8.007533 8.555847 23 C 2.367540 2.385235 8.645121 1.386524 1.385663 24 C 7.917255 7.797265 1.469653 9.267137 9.165162 25 C 4.877481 4.314639 7.252750 5.542813 5.040402 26 C 9.117270 9.143814 2.509709 10.483645 10.510459 27 C 8.134053 7.595412 2.481103 9.431152 8.962624 28 C 10.316567 10.141580 3.778455 11.674564 11.520312 29 C 9.455109 8.764222 3.760557 10.735239 10.121017 30 C 10.473486 9.976795 4.270776 11.794309 11.348961 31 C 11.820095 11.195739 5.699069 13.126214 12.557828 32 H 2.736682 3.856282 4.305576 3.967597 4.823016 33 H 4.135622 4.487363 3.629013 5.466150 5.742806 34 H 2.891525 4.123746 4.787545 4.167550 5.117439 35 H 4.547952 3.839381 4.089617 5.566168 4.988417 36 H 3.346864 3.002572 5.342232 4.128434 3.842497 37 H 4.527264 4.630621 4.294412 5.488913 5.574102 38 H 4.015295 2.893610 4.928912 5.068973 4.213252 39 H 3.351924 1.084164 6.606343 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917684 3.400460 1.084122 42 H 3.676849 4.781634 7.099874 4.361798 5.342948 43 H 7.572994 8.328511 2.219780 8.915406 9.581953 44 H 5.763330 4.862447 7.957145 6.323664 5.493016 45 H 9.229167 9.525499 2.744168 10.600344 10.868312 46 H 7.384907 6.650345 2.668779 8.634329 8.002526 47 H 11.240537 11.164849 4.653911 12.608450 12.543375 48 H 9.804609 8.857477 4.628133 11.028422 10.178932 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039602 8.845013 0.000000 24 C 7.829643 2.537068 9.800782 0.000000 25 C 2.089270 7.654287 5.589878 7.957340 0.000000 26 C 8.832691 3.023196 11.093406 1.402932 9.030910 27 C 8.047928 3.775623 9.772340 1.402360 7.829709 28 C 9.883732 4.406605 12.200201 2.424394 9.869777 29 C 9.186385 4.956929 11.007017 2.425275 8.778886 30 C 10.048913 5.215254 12.166246 2.801318 9.758962 31 C 11.281026 6.619915 13.437584 4.229629 10.842793 32 H 4.931900 4.210317 4.841202 5.685561 6.023752 33 H 3.201052 3.814165 6.125389 4.663092 3.870512 34 H 2.644231 4.596520 5.107458 6.057396 4.134354 35 H 6.395107 4.866670 5.723214 4.890120 6.515688 36 H 6.130185 5.780588 4.312059 6.390245 6.560780 37 H 6.992296 4.638638 5.929243 5.349207 7.579695 38 H 3.676265 5.656393 5.115769 5.627224 3.138913 39 H 4.673753 7.271879 3.372220 7.420027 4.258740 40 H 5.013405 8.508993 2.162168 9.982606 6.291848 41 H 5.752761 9.428334 2.144646 9.837147 5.505426 42 H 1.081205 6.933275 5.137673 8.217570 3.149055 43 H 7.602563 1.080620 9.816410 2.947110 8.460674 44 H 3.135041 8.473536 6.176470 8.521524 1.081467 45 H 8.943927 2.725097 11.329538 2.165030 9.367275 46 H 7.484365 4.041589 8.876802 2.146438 7.167044 47 H 10.711842 5.065640 13.185150 3.407463 10.756033 48 H 9.546898 5.899340 11.167851 3.408633 8.921481 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428312 32 H 6.806943 6.137021 8.074142 7.515977 8.388974 33 H 5.702538 5.025991 6.817230 6.260335 7.062914 34 H 7.053644 6.555998 8.283128 7.862487 8.645892 35 H 6.244953 4.653540 7.180722 5.842724 7.012855 36 H 7.699535 6.337453 8.754572 7.578608 8.706220 37 H 6.537505 5.502385 7.626145 6.755831 7.725569 38 H 6.922940 5.327603 7.787153 6.403531 7.564789 39 H 8.795937 7.039938 9.685880 8.116376 9.387815 40 H 11.140774 10.254014 12.380403 11.585545 12.589350 41 H 11.208733 9.502845 12.145384 10.583448 11.865319 42 H 9.153973 8.592539 10.284739 9.786731 10.578048 43 H 2.914425 4.322625 4.250863 5.322120 5.296484 44 H 9.592753 8.247032 10.320236 9.076822 10.086891 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146221 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409598 1.084840 2.157913 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383259 3.255800 0.000000 34 H 10.010137 2.600610 1.779354 0.000000 35 H 8.253084 3.058782 4.262408 4.742003 0.000000 36 H 9.983798 2.497199 4.715114 4.522254 1.776199 37 H 9.031809 2.474100 4.856208 4.871227 1.774236 38 H 8.735652 4.031688 2.595636 3.460937 3.485599 39 H 10.538119 4.316430 4.524816 4.583172 3.536979 40 H 13.947921 4.492467 6.144168 4.647936 6.436406 41 H 13.011145 5.802986 6.595909 6.117650 5.550397 42 H 11.856014 4.892681 3.584183 2.543369 6.828178 43 H 6.630470 5.142544 4.653842 5.377284 5.923115 44 H 11.074947 6.955242 4.764896 5.186570 7.110788 45 H 4.579413 6.841217 5.856336 7.034290 6.728321 46 H 4.595253 5.568603 4.593182 6.087252 3.763500 47 H 2.674679 8.952488 7.678770 9.101139 8.210789 48 H 2.674657 8.044201 6.785209 8.412955 6.041964 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982997 4.816797 0.000000 39 H 3.162433 4.703816 2.407403 0.000000 40 H 4.931201 6.133251 6.047594 4.950175 0.000000 41 H 4.514491 6.282097 4.762324 2.498996 4.299215 42 H 6.394148 7.165918 4.506787 5.344420 4.653160 43 H 6.815873 5.598951 6.650983 8.332529 9.348861 44 H 7.244247 8.325868 3.662455 4.640439 7.107575 45 H 8.027096 6.782281 7.417476 9.289713 11.168858 46 H 5.484337 4.851089 4.469497 6.039981 9.508656 47 H 9.750139 8.557785 8.798288 10.735761 13.276491 48 H 7.809755 7.143761 6.524829 8.104688 11.935962 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473569 7.597257 0.000000 44 H 5.767290 4.166342 9.282220 0.000000 45 H 11.639330 9.143423 2.246280 10.010511 0.000000 46 H 8.494833 8.088637 4.796005 7.561163 4.296996 47 H 13.190810 11.066223 4.697559 11.211979 2.451822 48 H 10.536330 10.233287 6.345078 9.105570 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760333 0.0623244 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3873219973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2517 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 643. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000524 -0.000002806 -0.000001999 2 9 0.000000312 -0.000002250 -0.000000649 3 9 0.000000007 0.000001172 -0.000000138 4 8 -0.000000072 0.000001212 0.000000444 5 7 0.000000068 -0.000001152 0.000002622 6 7 0.000000334 -0.000000196 -0.000001510 7 7 -0.000000062 0.000000225 0.000003387 8 7 -0.000000192 -0.000000987 0.000004724 9 7 -0.000000256 0.000002489 -0.000000093 10 6 0.000000075 0.000000109 0.000000208 11 6 0.000000041 -0.000000411 -0.000001570 12 6 0.000000028 -0.000001123 0.000001154 13 6 -0.000000089 0.000000352 -0.000000218 14 6 0.000000043 0.000000886 -0.000002800 15 6 0.000000050 -0.000001023 -0.000001237 16 6 -0.000000294 -0.000000933 -0.000000275 17 6 -0.000000292 0.000001780 0.000000240 18 6 0.000000052 -0.000001042 -0.000000976 19 6 0.000000319 -0.000000529 -0.000000366 20 6 -0.000000451 0.000002011 0.000000389 21 6 0.000000001 -0.000001750 0.000003541 22 6 0.000000477 -0.000002588 -0.000001806 23 6 -0.000000070 0.000000961 -0.000000304 24 6 0.000000140 -0.000000329 -0.000000816 25 6 -0.000000426 0.000000022 0.000005058 26 6 0.000000288 -0.000001092 -0.000001175 27 6 -0.000000119 0.000001316 -0.000001112 28 6 -0.000000007 -0.000000469 -0.000000740 29 6 -0.000000194 0.000001923 -0.000000403 30 6 0.000000074 0.000001184 -0.000000630 31 6 -0.000000346 0.000001811 -0.000000085 32 1 0.000000327 -0.000001276 -0.000001991 33 1 0.000000087 -0.000001395 0.000001348 34 1 0.000000249 -0.000002396 0.000000813 35 1 -0.000000076 0.000001954 -0.000002257 36 1 0.000000004 0.000001475 -0.000002651 37 1 0.000000106 0.000000703 -0.000003772 38 1 -0.000000273 0.000001519 0.000001696 39 1 -0.000000279 0.000002671 0.000000641 40 1 0.000000207 -0.000001483 -0.000000790 41 1 -0.000000426 0.000003202 0.000000483 42 1 0.000000096 -0.000002881 0.000003221 43 1 0.000000428 -0.000003495 -0.000001947 44 1 -0.000000419 0.000000980 0.000005631 45 1 0.000000463 -0.000002292 -0.000001495 46 1 -0.000000203 0.000001841 -0.000000581 47 1 0.000000146 -0.000001061 -0.000000989 48 1 -0.000000406 0.000003162 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 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 0.000000353 RMS 0.000000070 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 168 DE= 5.46D-12 DEPred=-1.09D-11 R=-4.98D-01 Trust test=-4.98D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00065 0.00225 0.00299 0.00356 0.00466 Eigenvalues --- 0.00579 0.00994 0.01240 0.01482 0.01543 Eigenvalues --- 0.01650 0.01796 0.01916 0.01964 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02935 0.03255 0.03832 0.04821 Eigenvalues --- 0.04935 0.05010 0.05458 0.05590 0.05640 Eigenvalues --- 0.05739 0.05925 0.06487 0.06755 0.07279 Eigenvalues --- 0.07448 0.08199 0.09224 0.09293 0.12311 Eigenvalues --- 0.12865 0.14609 0.15088 0.15899 0.15991 Eigenvalues --- 0.15997 0.16003 0.16009 0.16016 0.16042 Eigenvalues --- 0.16080 0.16237 0.16272 0.16870 0.17083 Eigenvalues --- 0.17899 0.18425 0.20664 0.21515 0.22030 Eigenvalues --- 0.22497 0.22813 0.23336 0.23913 0.24091 Eigenvalues --- 0.24246 0.24567 0.24731 0.25002 0.25010 Eigenvalues --- 0.25087 0.25942 0.26598 0.26806 0.27272 Eigenvalues --- 0.28334 0.29228 0.29491 0.31133 0.31562 Eigenvalues --- 0.32521 0.33405 0.33921 0.34410 0.34508 Eigenvalues --- 0.34535 0.34589 0.34827 0.35378 0.35413 Eigenvalues --- 0.35420 0.35480 0.35495 0.35559 0.35586 Eigenvalues --- 0.35705 0.35961 0.35998 0.36200 0.36595 Eigenvalues --- 0.37374 0.41313 0.42314 0.42673 0.42852 Eigenvalues --- 0.43151 0.44534 0.45297 0.45812 0.46399 Eigenvalues --- 0.46823 0.47229 0.47668 0.47707 0.48042 Eigenvalues --- 0.48740 0.49271 0.50719 0.51578 0.52832 Eigenvalues --- 0.53399 0.55534 0.56415 0.57772 0.61777 Eigenvalues --- 0.63937 0.66786 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.67955847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28883 0.71117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 0.00000 -0.00000 3.23237 R3 2.55177 0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 -0.00000 -0.00000 0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 -0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 0.00000 -0.00000 0.00000 2.84343 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.680007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701244 2.561143 2 9 0 -3.564275 -1.136549 1.728034 3 9 0 -6.998699 -1.092967 -1.444078 4 8 0 -0.864834 0.296933 -1.249649 5 7 0 -2.136029 2.031916 0.742843 6 7 0 1.551058 -1.019859 0.226885 7 7 0 -1.834008 2.740200 -0.365499 8 7 0 -3.515843 3.729764 0.760016 9 7 0 8.659851 0.910556 -1.678153 10 6 0 -1.554993 -0.206813 -0.135054 11 6 0 -0.884041 -1.560003 0.255003 12 6 0 -1.434365 0.798748 1.032763 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801520 -2.504273 -0.945456 15 6 0 0.479772 -1.381619 0.865121 16 6 0 -3.962329 -0.899194 0.459715 17 6 0 -3.507837 -0.231897 -1.769788 18 6 0 2.651014 -0.965477 1.052715 19 6 0 -5.296969 -1.122621 0.166488 20 6 0 -4.838915 -0.442219 -2.115263 21 6 0 -3.140278 2.632366 1.397634 22 6 0 2.402193 -1.304162 2.359769 23 6 0 -5.712395 -0.884573 -1.134744 24 6 0 3.947891 -0.566657 0.487973 25 6 0 -2.691337 3.746104 -0.312070 26 6 0 5.110706 -0.517413 1.271333 27 6 0 4.034016 -0.224344 -0.869238 28 6 0 6.322853 -0.138553 0.720275 29 6 0 5.241303 0.156033 -1.432122 30 6 0 6.395151 0.201124 -0.638442 31 6 0 7.643580 0.592229 -1.211624 32 1 0 -1.525266 -2.012115 1.017892 33 1 0 -0.377234 1.029857 1.187192 34 1 0 -1.850600 0.392116 1.954382 35 1 0 -0.146631 -2.086569 -1.711572 36 1 0 -1.792517 -2.664864 -1.377626 37 1 0 -0.401237 -3.472217 -0.633115 38 1 0 -1.066724 1.250776 -1.305422 39 1 0 -2.801721 0.106013 -2.519873 40 1 0 -5.983994 -1.469812 0.928917 41 1 0 -5.197446 -0.269364 -3.123676 42 1 0 -3.552942 2.246181 2.319357 43 1 0 3.084808 -1.343947 3.196544 44 1 0 -2.712752 4.514236 -1.073047 45 1 0 5.075781 -0.778060 2.323873 46 1 0 3.135956 -0.261077 -1.475335 47 1 0 7.215834 -0.104336 1.335087 48 1 0 5.296872 0.419007 -2.483138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430754 0.000000 3 F 8.744387 4.675411 0.000000 4 O 4.596157 4.267136 6.292371 0.000000 5 N 5.057237 3.612431 6.180055 2.931916 0.000000 6 N 2.560017 5.332325 8.711820 3.122599 4.813954 7 N 5.913725 4.733485 6.521544 2.773188 1.349557 8 N 7.137430 4.961895 6.344057 4.780265 2.187891 9 N 9.346041 12.853871 15.787941 9.554044 11.120687 10 C 3.849522 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390096 3.835016 12 C 3.655164 2.960623 6.377706 2.405325 1.448134 13 C 5.008274 2.369542 4.135255 2.417592 2.906508 14 C 3.917952 4.080568 6.375377 2.818386 5.020785 15 C 1.747005 4.142342 7.832193 3.016249 4.302278 16 C 5.222213 1.350340 3.589083 3.734585 3.465103 17 C 6.249056 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968309 4.388137 5.656516 19 C 6.530157 2.332563 2.343221 4.864607 4.502758 20 C 7.395757 4.108252 2.353429 4.133879 4.647119 21 C 5.939132 3.807053 6.069666 4.200000 1.340823 22 C 1.710497 6.002160 10.143502 5.124926 5.859977 23 C 7.489831 3.587954 1.339288 4.990793 4.982132 24 C 3.975881 7.635127 11.128236 5.189165 6.620545 25 C 7.055230 5.363240 6.576581 4.013969 2.087977 26 C 4.698414 8.709030 12.423462 6.536482 7.700231 27 C 4.972846 8.081582 11.081776 4.941171 6.764538 28 C 6.072905 9.988337 13.529933 7.465460 8.732934 29 C 6.289797 9.444340 12.303568 6.110487 7.916719 30 C 6.761410 10.323747 13.480317 7.286298 8.834070 31 C 8.185730 11.715215 14.740768 8.513621 10.076378 32 H 2.767325 2.329909 6.071622 3.302971 4.099131 33 H 3.258649 3.891408 7.434633 2.590970 2.072421 34 H 3.393648 2.307538 6.344914 3.353597 2.058699 35 H 4.382886 4.941024 6.928898 2.531851 5.190740 36 H 4.786460 3.888445 5.438714 3.106319 5.164701 37 H 3.829685 4.586413 7.060099 3.847275 5.932811 38 H 5.193036 4.597710 6.379709 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846761 40 H 6.933486 2.569960 2.608207 5.837237 5.206107 41 H 8.351489 5.192143 2.596899 4.754387 5.442255 42 H 5.844791 3.434043 6.098081 4.874762 2.130481 43 H 2.445334 6.812477 11.102949 6.169343 6.683879 44 H 7.989663 6.364158 7.067371 4.607780 3.129213 45 H 4.428913 8.667993 12.652655 7.015453 7.899736 46 H 4.904782 7.478042 10.168788 4.045816 6.162139 47 H 6.771400 10.836541 14.517373 8.493473 9.611019 48 H 7.113951 9.933461 12.431685 6.285142 8.261746 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608588 10.732741 12.733425 0.000000 10 C 3.231036 2.969148 4.488064 10.390991 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587411 2.425714 3.605245 10.452500 1.545800 13 C 4.669500 3.409312 4.386259 11.830010 1.533405 14 C 3.018690 5.376512 7.009950 10.085407 2.550058 15 C 1.298410 4.884404 6.488622 8.867694 2.553583 16 C 5.519620 4.296035 4.660127 12.929234 2.574570 17 C 5.495453 3.688779 4.700503 12.221547 2.546877 18 C 1.376538 5.988222 7.756357 6.861724 4.435861 19 C 6.849064 5.215026 5.202915 14.224251 3.864196 20 C 6.830159 4.713696 5.236716 13.573421 3.841977 21 C 6.059541 2.196954 1.323589 12.315362 3.594885 22 C 2.313969 6.459826 7.932387 7.769688 4.804959 23 C 7.391217 5.364010 5.450419 14.494110 4.329288 24 C 2.453236 6.715212 8.616296 5.392293 5.549718 25 C 6.403342 1.322766 1.352570 11.779473 4.116815 26 C 3.743584 7.843489 9.628983 4.830630 6.819526 27 C 2.828323 6.593632 8.676970 4.831220 5.637052 28 C 4.877517 8.717827 10.571915 3.509222 7.924437 29 C 4.213423 7.607604 9.708997 3.509459 6.928469 30 C 5.069993 8.616291 10.612954 2.590976 7.976503 31 C 6.464283 9.754711 11.758580 1.162664 9.295763 32 H 3.327767 4.959193 6.082604 10.933767 2.142261 33 H 2.973523 2.730991 4.162071 9.481210 2.159816 34 H 4.068070 3.300852 3.916560 11.132549 2.193591 35 H 2.788840 5.287424 7.161708 9.302580 2.828846 36 H 4.057091 5.499167 6.959212 11.051060 2.764492 37 H 3.250402 6.381111 7.969323 10.119492 3.498868 38 H 3.789001 1.921084 4.050876 9.739658 1.932029 39 H 5.268676 3.537900 4.939556 11.520564 2.709161 40 H 7.581049 6.051619 5.758114 15.063371 4.726864 41 H 7.571777 5.289398 5.822704 13.982361 4.712032 42 H 6.410638 3.226026 2.152659 12.919609 4.004137 43 H 3.358021 7.318686 8.674549 7.741224 5.824120 44 H 7.106061 2.102384 2.149528 11.945240 4.950610 45 H 4.108467 8.207074 9.827620 5.631446 7.095055 46 H 2.446468 5.911002 8.072796 5.650422 4.878965 47 H 5.844313 9.637584 11.410518 3.492106 8.893775 48 H 4.842074 7.792418 9.957063 3.492742 7.270021 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870957 2.486012 0.000000 16 C 3.155065 3.098708 1.395178 3.813332 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915855 18 C 3.672386 4.450080 5.905614 4.275579 2.218706 19 C 4.435433 4.400204 2.450312 4.832643 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571909 6.187062 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174549 6.526060 24 C 4.938479 5.579409 7.045112 5.325972 3.582492 25 C 5.634062 3.474977 4.213484 6.560472 6.142903 26 C 6.169029 6.680356 8.326398 6.619380 4.728362 27 C 5.218735 5.879415 7.078524 5.346616 4.120672 28 C 7.360457 7.819886 9.434200 7.689473 5.975600 29 C 6.581110 7.145158 8.348391 6.620407 5.505804 30 C 7.542311 8.028163 9.449013 7.694512 6.305354 31 C 8.916468 9.353555 10.749550 8.998827 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230685 3.124621 35 H 2.165285 4.185054 3.537846 1.091004 2.743845 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726980 3.781574 3.745987 39 H 3.762052 3.869207 2.130366 3.645982 4.943625 40 H 5.145077 5.084906 3.426300 5.607265 6.464682 41 H 5.629092 5.707681 3.426358 5.391069 7.026978 42 H 5.086416 2.870324 3.919305 6.387186 5.615917 43 H 4.944806 5.449405 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979242 45 H 6.356976 6.821678 8.582005 6.943414 4.859582 46 H 4.565266 5.319926 6.249222 4.562501 3.713309 47 H 8.300213 8.702466 10.410430 8.674016 6.872180 48 H 7.043975 7.603638 8.609308 6.935447 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640207 6.814404 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745313 4.286217 6.826603 4.501884 4.967785 22 C 6.654423 7.289132 1.372956 8.007530 8.555846 23 C 2.367540 2.385234 8.645122 1.386524 1.385663 24 C 7.917257 7.797270 1.469653 9.267139 9.165166 25 C 4.877485 4.314638 7.252748 5.542817 5.040401 26 C 9.117261 9.143808 2.509709 10.483638 10.510454 27 C 8.134069 7.595433 2.481104 9.431167 8.962643 28 C 10.316562 10.141578 3.778455 11.674559 11.520311 29 C 9.455125 8.764243 3.760558 10.735254 10.121037 30 C 10.473493 9.976804 4.270777 11.794316 11.348971 31 C 11.820103 11.195750 5.699069 13.126222 12.557839 32 H 2.736682 3.856283 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629012 5.466149 5.742806 34 H 2.891524 4.123744 4.787545 4.167548 5.117436 35 H 4.547955 3.839388 4.089615 5.566172 4.988425 36 H 3.346864 3.002573 5.342232 4.128436 3.842499 37 H 4.527262 4.630622 4.294416 5.488912 5.574104 38 H 4.015297 2.893611 4.928911 5.068974 4.213253 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650609 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676853 4.781632 7.099873 4.361800 5.342946 43 H 7.572990 8.328510 2.219780 8.915403 9.581952 44 H 5.763334 4.862446 7.957142 6.323668 5.493016 45 H 9.229149 9.525484 2.744169 10.600329 10.868299 46 H 7.384935 6.650379 2.668780 8.634353 8.002555 47 H 11.240526 11.164840 4.653910 12.608440 12.543368 48 H 9.804634 8.857508 4.628133 11.028445 10.178960 21 22 23 24 25 21 C 0.000000 22 C 6.865926 0.000000 23 C 5.039602 8.845011 0.000000 24 C 7.829646 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589880 7.957343 0.000000 26 C 8.832655 3.023195 11.093401 1.402932 9.030871 27 C 8.047981 3.775624 9.772356 1.402361 7.829768 28 C 9.883707 4.406604 12.200199 2.424394 9.869748 29 C 9.186438 4.956929 11.007034 2.425275 8.778947 30 C 10.048928 5.215253 12.166254 2.801318 9.758979 31 C 11.281045 6.619915 13.437594 4.229629 10.842815 32 H 4.931903 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814158 6.125388 4.663096 3.870511 34 H 2.644231 4.596514 5.107455 6.057400 4.134354 35 H 6.395110 4.866671 5.723220 4.890116 6.515689 36 H 6.130185 5.780590 4.312062 6.390243 6.560777 37 H 6.992297 4.638646 5.929244 5.349208 7.579695 38 H 3.676266 5.656388 5.115771 5.627227 3.138913 39 H 4.673750 7.271879 3.372220 7.420032 4.258737 40 H 5.013409 8.508990 2.162167 9.982607 6.291853 41 H 5.752758 9.428335 2.144646 9.837153 5.505424 42 H 1.081205 6.933268 5.137672 8.217574 3.149054 43 H 7.602555 1.080620 9.816408 2.947109 8.460665 44 H 3.135041 8.473526 6.176472 8.521526 1.081467 45 H 8.943855 2.725095 11.329524 2.165031 9.367197 46 H 7.484456 4.041591 8.876828 2.146438 7.167149 47 H 10.711793 5.065638 13.185142 3.407463 10.755978 48 H 9.546981 5.899340 11.167876 3.408633 8.921580 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515976 8.388974 33 H 5.702510 5.026038 6.817211 6.260378 7.062927 34 H 7.053622 6.556032 8.283113 7.862521 8.645902 35 H 6.244963 4.653518 7.180730 5.842704 7.012850 36 H 7.699547 6.337435 8.754580 7.578592 8.706216 37 H 6.537530 5.502355 7.626164 6.755802 7.725565 38 H 6.922919 5.327644 7.787139 6.403571 7.564801 39 H 8.795931 7.039960 9.685878 8.116399 9.387826 40 H 11.140767 10.254027 12.380398 11.585558 12.589355 41 H 11.208730 9.502864 12.145385 10.583469 11.865330 42 H 9.153940 8.592588 10.284715 9.786780 10.578062 43 H 2.914423 4.322626 4.250861 5.322120 5.296484 44 H 9.592712 8.247094 10.320204 9.076886 10.086908 45 H 1.084895 3.404090 2.129715 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383274 3.255801 0.000000 34 H 10.010149 2.600612 1.779354 0.000000 35 H 8.253078 3.058782 4.262408 4.742004 0.000000 36 H 9.983793 2.497200 4.715112 4.522254 1.776199 37 H 9.031803 2.474098 4.856209 4.871228 1.774236 38 H 8.735667 4.031688 2.595636 3.460937 3.485599 39 H 10.538132 4.316432 4.524815 4.583169 3.536985 40 H 13.947928 4.492467 6.144168 4.647935 6.436410 41 H 13.011158 5.802988 6.595908 6.117648 5.550405 42 H 11.856032 4.892685 3.584182 2.543371 6.828181 43 H 6.630469 5.142544 4.653835 5.377279 5.923115 44 H 11.074970 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856277 7.034244 6.728343 46 H 4.595253 5.568600 4.593263 6.087311 3.763457 47 H 2.674679 8.952490 7.678734 9.101111 8.210803 48 H 2.674657 8.044199 6.785274 8.413005 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703818 2.407403 0.000000 40 H 4.931204 6.133249 6.047595 4.950175 0.000000 41 H 4.514494 6.282100 4.762325 2.498997 4.299214 42 H 6.394149 7.165920 4.506788 5.344418 4.653164 43 H 6.815875 5.598958 6.650978 8.332529 9.348858 44 H 7.244244 8.325867 3.662455 4.640436 7.107581 45 H 8.027119 6.782329 7.417434 9.289698 11.168842 46 H 5.484303 4.851030 4.469574 6.040018 9.508678 47 H 9.750154 8.557816 8.798261 10.735752 13.276481 48 H 7.809728 7.143714 6.524892 8.104722 11.935983 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473569 7.597250 0.000000 44 H 5.767288 4.166342 9.282210 0.000000 45 H 11.639319 9.143354 2.246276 10.010430 0.000000 46 H 8.494862 8.088720 4.796007 7.561272 4.296996 47 H 13.190805 11.066177 4.697556 11.211920 2.451821 48 H 10.536359 10.233364 6.345079 9.105676 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 4.305246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760337 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869395838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3365 2804. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 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 0.000000463 -0.000002886 -0.000001931 2 9 0.000000298 -0.000002230 -0.000000711 3 9 -0.000000116 0.000001160 -0.000000184 4 8 -0.000000174 0.000001344 0.000000554 5 7 -0.000000018 -0.000001022 0.000002687 6 7 0.000000162 -0.000000177 -0.000001296 7 7 -0.000000231 0.000000251 0.000003507 8 7 -0.000000166 -0.000001077 0.000004785 9 7 -0.000000290 0.000002478 -0.000000035 10 6 -0.000000018 0.000000036 0.000000082 11 6 0.000000104 -0.000000372 -0.000001527 12 6 0.000000059 -0.000001236 0.000001204 13 6 -0.000000074 0.000000318 -0.000000056 14 6 0.000000031 0.000000978 -0.000002660 15 6 0.000000168 -0.000000992 -0.000001492 16 6 0.000000100 -0.000000819 -0.000000367 17 6 -0.000000223 0.000001763 0.000000338 18 6 0.000000193 -0.000001030 -0.000001305 19 6 0.000000133 -0.000000562 -0.000000412 20 6 -0.000000266 0.000002070 0.000000272 21 6 0.000000050 -0.000001862 0.000003548 22 6 0.000000408 -0.000002560 -0.000001731 23 6 -0.000000114 0.000000909 -0.000000184 24 6 0.000000091 -0.000000314 -0.000001072 25 6 -0.000000304 0.000000147 0.000004792 26 6 0.000000198 -0.000001141 -0.000001179 27 6 -0.000000099 0.000001257 -0.000000726 28 6 0.000000101 -0.000000457 -0.000000824 29 6 -0.000000284 0.000001958 -0.000000431 30 6 -0.000000116 0.000001130 -0.000000540 31 6 -0.000000148 0.000001875 -0.000000257 32 1 0.000000288 -0.000001277 -0.000001993 33 1 0.000000089 -0.000001399 0.000001338 34 1 0.000000241 -0.000002377 0.000000806 35 1 -0.000000087 0.000001931 -0.000002264 36 1 -0.000000010 0.000001440 -0.000002685 37 1 0.000000136 0.000000677 -0.000003796 38 1 -0.000000256 0.000001408 0.000001674 39 1 -0.000000348 0.000002666 0.000000620 40 1 0.000000206 -0.000001481 -0.000000760 41 1 -0.000000417 0.000003197 0.000000498 42 1 0.000000146 -0.000002898 0.000003171 43 1 0.000000489 -0.000003466 -0.000001870 44 1 -0.000000443 0.000001012 0.000005631 45 1 0.000000400 -0.000002340 -0.000001471 46 1 -0.000000179 0.000001869 -0.000000604 47 1 0.000000190 -0.000001073 -0.000000989 48 1 -0.000000365 0.000003177 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000018 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 169 DE= 1.32D-11 DEPred=-2.68D-11 R=-4.92D-01 Trust test=-4.92D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00063 0.00216 0.00295 0.00356 0.00466 Eigenvalues --- 0.00580 0.00994 0.01240 0.01482 0.01544 Eigenvalues --- 0.01651 0.01797 0.01919 0.01967 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02205 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02355 0.02482 Eigenvalues --- 0.02521 0.02936 0.03254 0.03832 0.04828 Eigenvalues --- 0.04935 0.05010 0.05458 0.05590 0.05640 Eigenvalues --- 0.05739 0.05924 0.06486 0.06756 0.07278 Eigenvalues --- 0.07451 0.08201 0.09227 0.09293 0.12310 Eigenvalues --- 0.12878 0.14607 0.15089 0.15912 0.15991 Eigenvalues --- 0.15996 0.16003 0.16009 0.16015 0.16042 Eigenvalues --- 0.16081 0.16244 0.16272 0.16868 0.17080 Eigenvalues --- 0.17896 0.18426 0.20676 0.21514 0.22022 Eigenvalues --- 0.22496 0.22813 0.23337 0.23913 0.24096 Eigenvalues --- 0.24248 0.24563 0.24738 0.25003 0.25013 Eigenvalues --- 0.25087 0.25942 0.26601 0.26807 0.27276 Eigenvalues --- 0.28342 0.29237 0.29498 0.31146 0.31567 Eigenvalues --- 0.32520 0.33417 0.33915 0.34410 0.34509 Eigenvalues --- 0.34535 0.34590 0.34827 0.35378 0.35413 Eigenvalues --- 0.35419 0.35480 0.35495 0.35559 0.35586 Eigenvalues --- 0.35710 0.35961 0.35997 0.36201 0.36595 Eigenvalues --- 0.37398 0.41305 0.42302 0.42680 0.42871 Eigenvalues --- 0.43151 0.44545 0.45291 0.45812 0.46404 Eigenvalues --- 0.46822 0.47219 0.47669 0.47712 0.48039 Eigenvalues --- 0.48748 0.49298 0.50713 0.51675 0.52830 Eigenvalues --- 0.53393 0.55543 0.56417 0.57769 0.61774 Eigenvalues --- 0.63955 0.66817 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.93203011D-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: 0.72665 0.27335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 0.00000 -0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 -0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 -0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50122 0.00000 0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 0.00000 -0.00000 0.00000 0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 0.00000 -0.00000 0.00000 0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 -0.00000 0.00000 -0.00000 0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 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1.92683 A55 2.14388 0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 -0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08556 -0.00000 -0.00000 -0.00000 -0.00000 2.08556 A65 2.07251 0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00195 0.00000 -0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A73 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A74 2.09912 0.00000 -0.00000 0.00000 0.00000 2.09912 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A80 2.09300 0.00000 -0.00000 0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 -0.00000 0.00000 -0.00000 2.09586 A84 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 A85 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 D1 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D3 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14075 0.00000 -0.00000 0.00000 -0.00000 3.14075 D5 -2.81059 -0.00000 -0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 -0.00000 0.00000 0.00000 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-3.06530 D43 1.13338 0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 -0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09565 D49 0.04991 -0.00000 0.00000 -0.00000 -0.00000 0.04991 D50 1.12691 0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 0.00000 -0.00000 0.00000 -0.00000 1.12691 D55 -0.97567 0.00000 -0.00000 0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 -0.00000 0.00000 -0.00000 -3.06440 D57 -1.06922 -0.00000 -0.00000 0.00000 -0.00000 -1.06922 D58 3.11139 -0.00000 -0.00000 0.00000 -0.00000 3.11139 D59 1.02266 -0.00000 -0.00000 0.00000 -0.00000 1.02266 D60 -3.11721 0.00000 -0.00000 0.00000 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0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 -0.00000 0.00000 -0.00000 0.00000 0.00031 D86 3.13853 -0.00000 0.00000 -0.00000 0.00000 3.13853 D87 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D88 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D89 -3.11933 0.00000 0.00002 0.00000 0.00002 -3.11932 D90 0.02250 0.00000 0.00002 0.00000 0.00002 0.02252 D91 0.02107 0.00000 0.00002 0.00000 0.00002 0.02109 D92 -3.12028 0.00000 0.00002 0.00000 0.00002 -3.12026 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D102 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D105 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D106 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D115 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D124 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 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=-2.829850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750657 -1.701239 2.561147 2 9 0 -3.564276 -1.136548 1.728035 3 9 0 -6.998698 -1.092972 -1.444080 4 8 0 -0.864833 0.296932 -1.249648 5 7 0 -2.136030 2.031918 0.742841 6 7 0 1.551058 -1.019858 0.226887 7 7 0 -1.834007 2.740200 -0.365502 8 7 0 -3.515844 3.729765 0.760009 9 7 0 8.659849 0.910557 -1.678156 10 6 0 -1.554993 -0.206813 -0.135053 11 6 0 -0.884041 -1.560002 0.255006 12 6 0 -1.434366 0.798750 1.032763 13 6 0 -3.029967 -0.450544 -0.476198 14 6 0 -0.801520 -2.504274 -0.945452 15 6 0 0.479772 -1.381617 0.865125 16 6 0 -3.962329 -0.899194 0.459716 17 6 0 -3.507836 -0.231899 -1.769788 18 6 0 2.651015 -0.965476 1.052717 19 6 0 -5.296968 -1.122623 0.166487 20 6 0 -4.838914 -0.442223 -2.115264 21 6 0 -3.140280 2.632367 1.397629 22 6 0 2.402194 -1.304158 2.359772 23 6 0 -5.712394 -0.884576 -1.134745 24 6 0 3.947891 -0.566656 0.487974 25 6 0 -2.691337 3.746104 -0.312075 26 6 0 5.110711 -0.517431 1.271329 27 6 0 4.034012 -0.224327 -0.869233 28 6 0 6.322857 -0.138570 0.720270 29 6 0 5.241298 0.156050 -1.432118 30 6 0 6.395151 0.201124 -0.638443 31 6 0 7.643578 0.592229 -1.211626 32 1 0 -1.525266 -2.012113 1.017896 33 1 0 -0.377236 1.029859 1.187193 34 1 0 -1.850602 0.392119 1.954382 35 1 0 -0.146631 -2.086571 -1.711567 36 1 0 -1.792516 -2.664866 -1.377621 37 1 0 -0.401236 -3.472217 -0.633109 38 1 0 -1.066723 1.250775 -1.305422 39 1 0 -2.801719 0.106010 -2.519873 40 1 0 -5.983994 -1.469813 0.928916 41 1 0 -5.197444 -0.269369 -3.123678 42 1 0 -3.552946 2.246183 2.319352 43 1 0 3.084808 -1.343941 3.196547 44 1 0 -2.712751 4.514235 -1.073054 45 1 0 5.075790 -0.778093 2.323865 46 1 0 3.135948 -0.261047 -1.475326 47 1 0 7.215842 -0.104368 1.335078 48 1 0 5.296864 0.419038 -2.483131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057238 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711819 3.122599 4.813955 7 N 5.913724 4.733487 6.521546 2.773188 1.349557 8 N 7.137431 4.961896 6.344058 4.780264 2.187891 9 N 9.346041 12.853871 15.787938 9.554042 11.120687 10 C 3.849522 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363492 2.390096 3.835016 12 C 3.655164 2.960624 6.377707 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080567 6.375376 2.818386 5.020785 15 C 1.747005 4.142342 7.832193 3.016249 4.302278 16 C 5.222215 1.350340 3.589083 3.734585 3.465104 17 C 6.249057 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254211 9.968310 4.388137 5.656517 19 C 6.530158 2.332563 2.343221 4.864607 4.502760 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939133 3.807054 6.069666 4.200000 1.340823 22 C 1.710497 6.002162 10.143503 5.124926 5.859978 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635128 11.128236 5.189165 6.620547 25 C 7.055230 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709034 12.423464 6.536485 7.700243 27 C 4.972846 8.081579 11.081772 4.941165 6.764528 28 C 6.072906 9.988341 13.529934 7.465463 8.732944 29 C 6.289797 9.444337 12.303564 6.110481 7.916710 30 C 6.761410 10.323747 13.480315 7.286296 8.834070 31 C 8.185730 11.715215 14.740766 8.513619 10.076378 32 H 2.767326 2.329909 6.071622 3.302971 4.099131 33 H 3.258648 3.891408 7.434633 2.590971 2.072421 34 H 3.393649 2.307538 6.344914 3.353597 2.058699 35 H 4.382886 4.941023 6.928896 2.531851 5.190740 36 H 4.786460 3.888443 5.438712 3.106319 5.164701 37 H 3.829685 4.586412 7.060097 3.847275 5.932811 38 H 5.193035 4.597711 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846760 40 H 6.933488 2.569960 2.608207 5.837237 5.206109 41 H 8.351490 5.192143 2.596899 4.754387 5.442255 42 H 5.844793 3.434043 6.098080 4.874761 2.130481 43 H 2.445334 6.812478 11.102950 6.169343 6.683880 44 H 7.989663 6.364160 7.067374 4.607779 3.129213 45 H 4.428914 8.668001 12.652660 7.015460 7.899756 46 H 4.904781 7.478036 10.168782 4.045803 6.162119 47 H 6.771400 10.836547 14.517375 8.493478 9.611034 48 H 7.113951 9.933456 12.431678 6.285133 8.261730 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965389 2.252685 0.000000 9 N 7.608587 10.732739 12.733424 0.000000 10 C 3.231036 2.969148 4.488064 10.390990 0.000000 11 C 2.494444 4.447381 5.929844 10.046223 1.559949 12 C 3.587412 2.425713 3.605245 10.452500 1.545800 13 C 4.669501 3.409313 4.386258 11.830008 1.533406 14 C 3.018690 5.376512 7.009950 10.085406 2.550058 15 C 1.298410 4.884403 6.488623 8.867693 2.553583 16 C 5.519620 4.296036 4.660127 12.929233 2.574570 17 C 5.495453 3.688780 4.700502 12.221545 2.546877 18 C 1.376538 5.988222 7.756359 6.861724 4.435861 19 C 6.849064 5.215028 5.202916 14.224250 3.864196 20 C 6.830159 4.713698 5.236715 13.573418 3.841978 21 C 6.059542 2.196954 1.323589 12.315362 3.594885 22 C 2.313969 6.459826 7.932389 7.769689 4.804960 23 C 7.391217 5.364012 5.450419 14.494108 4.329288 24 C 2.453236 6.715212 8.616297 5.392293 5.549719 25 C 6.403342 1.322766 1.352570 11.779470 4.116815 26 C 3.743584 7.843500 9.628997 4.830630 6.819531 27 C 2.828323 6.593619 8.676958 4.831220 5.637047 28 C 4.877516 8.717836 10.571927 3.509222 7.924441 29 C 4.213423 7.607592 9.708986 3.509459 6.928465 30 C 5.069993 8.616290 10.612954 2.590976 7.976503 31 C 6.464283 9.754709 11.758580 1.162664 9.295762 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973524 2.730990 4.162071 9.481210 2.159816 34 H 4.068072 3.300852 3.916560 11.132551 2.193591 35 H 2.788840 5.287424 7.161707 9.302579 2.828846 36 H 4.057091 5.499168 6.959212 11.051059 2.764492 37 H 3.250401 6.381111 7.969323 10.119491 3.498868 38 H 3.789001 1.921084 4.050875 9.739655 1.932029 39 H 5.268676 3.537900 4.939554 11.520561 2.709161 40 H 7.581049 6.051621 5.758116 15.063370 4.726865 41 H 7.571776 5.289400 5.822703 13.982358 4.712032 42 H 6.410640 3.226026 2.152659 12.919611 4.004137 43 H 3.358020 7.318685 8.674550 7.741225 5.824120 44 H 7.106061 2.102384 2.149528 11.945236 4.950610 45 H 4.108467 8.207093 9.827645 5.631446 7.095063 46 H 2.446467 5.910977 8.072772 5.650423 4.878955 47 H 5.844312 9.637599 11.410538 3.492106 8.893780 48 H 4.842074 7.792398 9.957042 3.492742 7.270013 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915855 18 C 3.672386 4.450082 5.905615 4.275578 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571911 6.187063 4.756948 2.436324 23 C 5.069576 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579410 7.045112 5.325971 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680365 8.326401 6.619375 4.728362 27 C 5.218734 5.879407 7.078520 5.346619 4.120672 28 C 7.360457 7.819894 9.434203 7.689469 5.975600 29 C 6.581109 7.145152 8.348387 6.620409 5.505803 30 C 7.542310 8.028164 9.449012 7.694511 6.305354 31 C 8.916468 9.353556 10.749549 8.998826 7.715509 32 H 1.094338 2.812371 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230686 3.124622 35 H 2.165285 4.185055 3.537845 1.091004 2.743845 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781575 3.745986 39 H 3.762053 3.869207 2.130366 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629092 5.707681 3.426358 5.391068 7.026978 42 H 5.086416 2.870324 3.919304 6.387185 5.615918 43 H 4.944806 5.449406 7.188720 5.797074 3.496164 44 H 6.481070 4.457977 5.010578 7.275201 6.979241 45 H 6.356976 6.821694 8.582012 6.943407 4.859583 46 H 4.565265 5.319911 6.249214 4.562509 3.713308 47 H 8.300213 8.702478 10.410435 8.674010 6.872180 48 H 7.043974 7.603627 8.609301 6.935451 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286216 6.826605 4.501885 4.967784 22 C 6.654424 7.289132 1.372956 8.007531 8.555847 23 C 2.367540 2.385234 8.645123 1.386524 1.385663 24 C 7.917257 7.797270 1.469653 9.267140 9.165166 25 C 4.877487 4.314638 7.252748 5.542819 5.040402 26 C 9.117265 9.143811 2.509709 10.483641 10.510457 27 C 8.134066 7.595428 2.481104 9.431164 8.962638 28 C 10.316565 10.141579 3.778455 11.674562 11.520312 29 C 9.455122 8.764238 3.760558 10.735250 10.121032 30 C 10.473492 9.976803 4.270777 11.794315 11.348969 31 C 11.820102 11.195748 5.699069 13.126221 12.557837 32 H 2.736682 3.856284 4.305576 3.967597 4.823018 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123744 4.787548 4.167548 5.117436 35 H 4.547954 3.839388 4.089614 5.566171 4.988424 36 H 3.346863 3.002573 5.342231 4.128434 3.842499 37 H 4.527261 4.630622 4.294415 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676852 4.781631 7.099877 4.361800 5.342945 43 H 7.572991 8.328510 2.219779 8.915404 9.581952 44 H 5.763336 4.862447 7.957142 6.323670 5.493018 45 H 9.229156 9.525490 2.744169 10.600335 10.868304 46 H 7.384928 6.650370 2.668779 8.634347 8.002548 47 H 11.240530 11.164843 4.653911 12.608445 12.543370 48 H 9.804628 8.857500 4.628133 11.028439 10.178953 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829649 2.537068 9.800786 0.000000 25 C 2.089270 7.654278 5.589881 7.957344 0.000000 26 C 8.832669 3.023196 11.093403 1.402932 9.030883 27 C 8.047971 3.775624 9.772352 1.402361 7.829755 28 C 9.883718 4.406605 12.200200 2.424394 9.869758 29 C 9.186429 4.956929 11.007030 2.425275 8.778934 30 C 10.048929 5.215254 12.166253 2.801318 9.758978 31 C 11.281046 6.619915 13.437592 4.229629 10.842813 32 H 4.931903 4.210317 4.841203 5.685561 6.023754 33 H 3.201052 3.814159 6.125388 4.663099 3.870511 34 H 2.644231 4.596517 5.107455 6.057402 4.134354 35 H 6.395109 4.866670 5.723219 4.890115 6.515689 36 H 6.130185 5.780590 4.312060 6.390243 6.560777 37 H 6.992297 4.638646 5.929243 5.349207 7.579695 38 H 3.676265 5.656387 5.115771 5.627227 3.138913 39 H 4.673749 7.271878 3.372220 7.420031 4.258736 40 H 5.013410 8.508991 2.162167 9.982608 6.291855 41 H 5.752757 9.428335 2.144646 9.837152 5.505425 42 H 1.081205 6.933271 5.137671 8.217577 3.149054 43 H 7.602556 1.080620 9.816409 2.947109 8.460664 44 H 3.135041 8.473526 6.176474 8.521526 1.081467 45 H 8.943879 2.725097 11.329530 2.165031 9.367219 46 H 7.484435 4.041590 8.876821 2.146438 7.167124 47 H 10.711811 5.065639 13.185145 3.407463 10.755995 48 H 9.546964 5.899340 11.167869 3.408633 8.921558 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385304 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806944 6.137019 8.074143 7.515975 8.388973 33 H 5.702521 5.026030 6.817220 6.260372 7.062929 34 H 7.053632 6.556027 8.283121 7.862516 8.645904 35 H 6.244959 4.653521 7.180725 5.842706 7.012849 36 H 7.699543 6.337438 8.754576 7.578593 8.706214 37 H 6.537523 5.502361 7.626157 6.755807 7.725564 38 H 6.922925 5.327634 7.787144 6.403562 7.564799 39 H 8.795933 7.039955 9.685879 8.116394 9.387824 40 H 11.140770 10.254024 12.380401 11.585555 12.589355 41 H 11.208732 9.502859 12.145385 10.583463 11.865328 42 H 9.153954 8.592580 10.284727 9.786773 10.578065 43 H 2.914424 4.322626 4.250863 5.322120 5.296484 44 H 9.592723 8.247079 10.320214 9.076871 10.086906 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147878 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383276 3.255800 0.000000 34 H 10.010150 2.600612 1.779354 0.000000 35 H 8.253076 3.058782 4.262409 4.742004 0.000000 36 H 9.983792 2.497200 4.715112 4.522253 1.776199 37 H 9.031802 2.474098 4.856209 4.871228 1.774236 38 H 8.735665 4.031688 2.595636 3.460937 3.485599 39 H 10.538129 4.316432 4.524815 4.583169 3.536985 40 H 13.947927 4.492467 6.144169 4.647935 6.436408 41 H 13.011155 5.802989 6.595908 6.117648 5.550405 42 H 11.856034 4.892685 3.584183 2.543371 6.828181 43 H 6.630470 5.142544 4.653835 5.377281 5.923115 44 H 11.074966 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856296 7.034260 6.728336 46 H 4.595253 5.568600 4.593246 6.087299 3.763465 47 H 2.674679 8.952489 7.678748 9.101123 8.210797 48 H 2.674657 8.044198 6.785262 8.412996 6.041938 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982993 4.816797 0.000000 39 H 3.162433 4.703819 2.407403 0.000000 40 H 4.931202 6.133248 6.047596 4.950175 0.000000 41 H 4.514493 6.282100 4.762326 2.498997 4.299214 42 H 6.394148 7.165920 4.506788 5.344416 4.653164 43 H 6.815875 5.598958 6.650977 8.332528 9.348859 44 H 7.244245 8.325867 3.662454 4.640436 7.107584 45 H 8.027113 6.782317 7.417446 9.289703 11.168849 46 H 5.484309 4.851043 4.469555 6.040009 9.508672 47 H 9.750149 8.557806 8.798269 10.735755 13.276486 48 H 7.809732 7.143723 6.524877 8.104714 11.935978 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473569 7.597253 0.000000 44 H 5.767290 4.166342 9.282209 0.000000 45 H 11.639324 9.143378 2.246279 10.010452 0.000000 46 H 8.494855 8.088702 4.796006 7.561244 4.296996 47 H 13.190807 11.066196 4.697558 11.211937 2.451821 48 H 10.536351 10.233349 6.345079 9.105651 4.958750 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3869128572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1272 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2910 1149. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000002923 -0.000001943 2 9 0.000000286 -0.000002222 -0.000000760 3 9 -0.000000185 0.000001154 -0.000000198 4 8 -0.000000193 0.000001366 0.000000571 5 7 -0.000000095 -0.000000964 0.000002728 6 7 -0.000000025 -0.000000235 -0.000001142 7 7 -0.000000239 0.000000221 0.000003544 8 7 -0.000000171 -0.000001070 0.000004823 9 7 -0.000000227 0.000002489 -0.000000061 10 6 -0.000000033 0.000000003 0.000000091 11 6 0.000000163 -0.000000364 -0.000001448 12 6 0.000000082 -0.000001259 0.000001210 13 6 -0.000000136 0.000000322 -0.000000107 14 6 0.000000040 0.000001010 -0.000002655 15 6 0.000000310 -0.000000927 -0.000001630 16 6 0.000000271 -0.000000781 -0.000000357 17 6 -0.000000160 0.000001752 0.000000435 18 6 0.000000182 -0.000000999 -0.000001563 19 6 0.000000109 -0.000000585 -0.000000350 20 6 -0.000000198 0.000002096 0.000000222 21 6 0.000000118 -0.000001950 0.000003543 22 6 0.000000438 -0.000002559 -0.000001656 23 6 -0.000000141 0.000000911 -0.000000223 24 6 0.000000070 -0.000000297 -0.000001176 25 6 -0.000000301 0.000000188 0.000004726 26 6 0.000000167 -0.000001136 -0.000001148 27 6 -0.000000024 0.000001249 -0.000000722 28 6 0.000000179 -0.000000375 -0.000000988 29 6 -0.000000209 0.000001922 -0.000000323 30 6 -0.000000058 0.000001169 -0.000000650 31 6 -0.000000433 0.000001793 -0.000000122 32 1 0.000000291 -0.000001281 -0.000002008 33 1 0.000000064 -0.000001400 0.000001338 34 1 0.000000248 -0.000002357 0.000000778 35 1 -0.000000105 0.000001911 -0.000002249 36 1 -0.000000004 0.000001432 -0.000002691 37 1 0.000000135 0.000000676 -0.000003808 38 1 -0.000000250 0.000001371 0.000001672 39 1 -0.000000373 0.000002659 0.000000624 40 1 0.000000192 -0.000001488 -0.000000746 41 1 -0.000000427 0.000003198 0.000000499 42 1 0.000000157 -0.000002878 0.000003137 43 1 0.000000575 -0.000003476 -0.000001771 44 1 -0.000000449 0.000001020 0.000005630 45 1 0.000000366 -0.000002320 -0.000001421 46 1 -0.000000155 0.000001849 -0.000000589 47 1 0.000000176 -0.000001050 -0.000000963 48 1 -0.000000371 0.000003132 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000041 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 170 DE= 2.82D-11 DEPred=-2.83D-12 R=-9.96D+00 Trust test=-9.96D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00066 0.00227 0.00300 0.00356 0.00466 Eigenvalues --- 0.00580 0.00995 0.01240 0.01482 0.01544 Eigenvalues --- 0.01650 0.01795 0.01916 0.01963 0.02072 Eigenvalues --- 0.02112 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02203 0.02209 0.02231 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02354 0.02482 Eigenvalues --- 0.02521 0.02936 0.03255 0.03832 0.04820 Eigenvalues --- 0.04937 0.05011 0.05458 0.05590 0.05640 Eigenvalues --- 0.05738 0.05924 0.06485 0.06755 0.07279 Eigenvalues --- 0.07447 0.08199 0.09223 0.09293 0.12310 Eigenvalues --- 0.12864 0.14607 0.15088 0.15899 0.15991 Eigenvalues --- 0.15997 0.16003 0.16010 0.16015 0.16041 Eigenvalues --- 0.16080 0.16228 0.16272 0.16871 0.17085 Eigenvalues --- 0.17899 0.18425 0.20664 0.21514 0.22029 Eigenvalues --- 0.22496 0.22812 0.23337 0.23913 0.24094 Eigenvalues --- 0.24248 0.24569 0.24734 0.25001 0.25012 Eigenvalues --- 0.25087 0.25941 0.26598 0.26807 0.27258 Eigenvalues --- 0.28339 0.29193 0.29489 0.31143 0.31552 Eigenvalues --- 0.32520 0.33422 0.33910 0.34411 0.34510 Eigenvalues --- 0.34535 0.34589 0.34827 0.35378 0.35414 Eigenvalues --- 0.35417 0.35480 0.35495 0.35557 0.35586 Eigenvalues --- 0.35707 0.35961 0.35997 0.36213 0.36596 Eigenvalues --- 0.37375 0.41322 0.42302 0.42678 0.42902 Eigenvalues --- 0.43152 0.44519 0.45267 0.45811 0.46391 Eigenvalues --- 0.46820 0.47198 0.47667 0.47713 0.48030 Eigenvalues --- 0.48729 0.49300 0.50686 0.51608 0.52831 Eigenvalues --- 0.53388 0.55449 0.56395 0.57769 0.61776 Eigenvalues --- 0.63961 0.66630 1.27057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.56292737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29143 0.70857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00000 -0.00000 -0.00000 -0.00000 3.30136 R2 3.23237 0.00000 0.00000 0.00000 0.00000 3.23237 R3 2.55177 -0.00000 -0.00000 -0.00000 -0.00000 2.55177 R4 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45364 -0.00000 -0.00000 0.00000 -0.00000 2.45364 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50122 0.00000 -0.00000 0.00000 0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 0.00000 2.55599 R15 2.19712 0.00000 -0.00000 0.00000 0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84343 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65008 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86928 0.00000 -0.00000 0.00000 -0.00000 1.86928 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95563 0.00000 -0.00000 0.00000 0.00000 1.95563 A7 1.79352 0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94173 0.00000 -0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 -0.00000 0.00000 -0.00000 1.96969 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 -0.00000 0.00000 1.92040 A19 1.90043 -0.00000 -0.00000 0.00000 -0.00000 1.90043 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89319 -0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89626 -0.00000 -0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92532 0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 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3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D116 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00044 D121 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D124 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.000007 0.000004 NO Predicted change in Energy=-5.628328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701241 2.561144 2 9 0 -3.564275 -1.136549 1.728034 3 9 0 -6.998698 -1.092970 -1.444080 4 8 0 -0.864834 0.296933 -1.249648 5 7 0 -2.136030 2.031917 0.742843 6 7 0 1.551058 -1.019859 0.226886 7 7 0 -1.834008 2.740200 -0.365499 8 7 0 -3.515844 3.729764 0.760015 9 7 0 8.659850 0.910555 -1.678155 10 6 0 -1.554993 -0.206813 -0.135053 11 6 0 -0.884041 -1.560002 0.255004 12 6 0 -1.434366 0.798748 1.032763 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801520 -2.504273 -0.945455 15 6 0 0.479772 -1.381618 0.865123 16 6 0 -3.962329 -0.899195 0.459715 17 6 0 -3.507837 -0.231897 -1.769788 18 6 0 2.651014 -0.965476 1.052716 19 6 0 -5.296969 -1.122623 0.166487 20 6 0 -4.838915 -0.442220 -2.115264 21 6 0 -3.140279 2.632366 1.397633 22 6 0 2.402194 -1.304160 2.359770 23 6 0 -5.712395 -0.884575 -1.134745 24 6 0 3.947891 -0.566657 0.487973 25 6 0 -2.691337 3.746104 -0.312071 26 6 0 5.110708 -0.517419 1.271331 27 6 0 4.034015 -0.224339 -0.869236 28 6 0 6.322855 -0.138558 0.720273 29 6 0 5.241302 0.156037 -1.432121 30 6 0 6.395151 0.201123 -0.638443 31 6 0 7.643579 0.592228 -1.211625 32 1 0 -1.525266 -2.012115 1.017893 33 1 0 -0.377235 1.029858 1.187193 34 1 0 -1.850601 0.392116 1.954382 35 1 0 -0.146631 -2.086569 -1.711570 36 1 0 -1.792516 -2.664864 -1.377625 37 1 0 -0.401237 -3.472217 -0.633113 38 1 0 -1.066724 1.250776 -1.305421 39 1 0 -2.801720 0.106013 -2.519872 40 1 0 -5.983994 -1.469813 0.928916 41 1 0 -5.197445 -0.269365 -3.123677 42 1 0 -3.552945 2.246181 2.319356 43 1 0 3.084808 -1.343944 3.196546 44 1 0 -2.712751 4.514236 -1.073048 45 1 0 5.075784 -0.778069 2.323870 46 1 0 3.135954 -0.261069 -1.475333 47 1 0 7.215837 -0.104345 1.335084 48 1 0 5.296870 0.419014 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057237 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813955 7 N 5.913724 4.733486 6.521545 2.773188 1.349557 8 N 7.137430 4.961896 6.344058 4.780265 2.187891 9 N 9.346041 12.853871 15.787940 9.554044 11.120688 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655163 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080567 6.375377 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016249 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968310 4.388137 5.656517 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939132 3.807054 6.069667 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124926 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635127 11.128236 5.189165 6.620546 25 C 7.055229 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709032 12.423463 6.536483 7.700235 27 C 4.972846 8.081582 11.081775 4.941170 6.764536 28 C 6.072905 9.988339 13.529934 7.465461 8.732938 29 C 6.289797 9.444339 12.303567 6.110486 7.916718 30 C 6.761410 10.323747 13.480316 7.286297 8.834071 31 C 8.185730 11.715216 14.740767 8.513621 10.076379 32 H 2.767325 2.329909 6.071623 3.302971 4.099131 33 H 3.258648 3.891408 7.434633 2.590971 2.072421 34 H 3.393648 2.307538 6.344914 3.353597 2.058699 35 H 4.382886 4.941023 6.928897 2.531851 5.190740 36 H 4.786460 3.888443 5.438713 3.106319 5.164701 37 H 3.829686 4.586412 7.060098 3.847275 5.932811 38 H 5.193035 4.597710 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754388 5.442255 42 H 5.844791 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812478 11.102950 6.169343 6.683879 44 H 7.989662 6.364160 7.067373 4.607779 3.129213 45 H 4.428914 8.667996 12.652657 7.015455 7.899742 46 H 4.904782 7.478041 10.168786 4.045812 6.162135 47 H 6.771400 10.836544 14.517374 8.493474 9.611024 48 H 7.113951 9.933460 12.431682 6.285140 8.261743 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608588 10.732741 12.733426 0.000000 10 C 3.231036 2.969148 4.488064 10.390991 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587412 2.425713 3.605245 10.452501 1.545800 13 C 4.669501 3.409313 4.386259 11.830009 1.533406 14 C 3.018690 5.376512 7.009950 10.085406 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519620 4.296036 4.660128 12.929234 2.574570 17 C 5.495453 3.688779 4.700503 12.221546 2.546877 18 C 1.376538 5.988221 7.756358 6.861724 4.435861 19 C 6.849064 5.215027 5.202917 14.224251 3.864196 20 C 6.830159 4.713697 5.236716 13.573419 3.841978 21 C 6.059542 2.196954 1.323589 12.315363 3.594885 22 C 2.313969 6.459825 7.932387 7.769689 4.804960 23 C 7.391217 5.364011 5.450420 14.494110 4.329288 24 C 2.453236 6.715212 8.616297 5.392293 5.549719 25 C 6.403342 1.322766 1.352570 11.779473 4.116815 26 C 3.743584 7.843493 9.628987 4.830630 6.819528 27 C 2.828323 6.593629 8.676967 4.831220 5.637051 28 C 4.877517 8.717830 10.571920 3.509222 7.924439 29 C 4.213423 7.607601 9.708995 3.509459 6.928468 30 C 5.069993 8.616291 10.612955 2.590976 7.976504 31 C 6.464283 9.754711 11.758581 1.162664 9.295763 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973524 2.730991 4.162071 9.481211 2.159816 34 H 4.068071 3.300852 3.916560 11.132551 2.193591 35 H 2.788840 5.287424 7.161708 9.302579 2.828847 36 H 4.057090 5.499167 6.959212 11.051059 2.764492 37 H 3.250402 6.381111 7.969323 10.119491 3.498868 38 H 3.789001 1.921084 4.050876 9.739657 1.932029 39 H 5.268676 3.537900 4.939555 11.520563 2.709161 40 H 7.581049 6.051620 5.758116 15.063371 4.726865 41 H 7.571777 5.289399 5.822704 13.982360 4.712032 42 H 6.410639 3.226026 2.152659 12.919611 4.004137 43 H 3.358020 7.318685 8.674549 7.741225 5.824120 44 H 7.106061 2.102384 2.149528 11.945239 4.950610 45 H 4.108467 8.207080 9.827628 5.631446 7.095058 46 H 2.446468 5.910996 8.072790 5.650422 4.878963 47 H 5.844313 9.637589 11.410525 3.492106 8.893777 48 H 4.842074 7.792414 9.957058 3.492742 7.270019 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579410 7.045112 5.325972 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680360 8.326399 6.619378 4.728362 27 C 5.218734 5.879414 7.078523 5.346616 4.120672 28 C 7.360457 7.819889 9.434201 7.689471 5.975600 29 C 6.581110 7.145157 8.348390 6.620407 5.505803 30 C 7.542311 8.028165 9.449013 7.694511 6.305354 31 C 8.916468 9.353557 10.749550 8.998826 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230685 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762053 3.869206 2.130365 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615918 43 H 4.944806 5.449406 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979241 45 H 6.356976 6.821684 8.582008 6.943412 4.859582 46 H 4.565265 5.319923 6.249220 4.562503 3.713308 47 H 8.300213 8.702470 10.410432 8.674014 6.872180 48 H 7.043974 7.603636 8.609306 6.935447 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826604 4.501886 4.967785 22 C 6.654424 7.289132 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917257 7.797270 1.469653 9.267140 9.165166 25 C 4.877487 4.314638 7.252748 5.542818 5.040402 26 C 9.117263 9.143809 2.509709 10.483639 10.510455 27 C 8.134068 7.595432 2.481104 9.431166 8.962641 28 C 10.316563 10.141578 3.778455 11.674560 11.520311 29 C 9.455125 8.764242 3.760558 10.735253 10.121035 30 C 10.473493 9.976804 4.270777 11.794316 11.348970 31 C 11.820103 11.195750 5.699069 13.126221 12.557838 32 H 2.736683 3.856284 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123744 4.787547 4.167548 5.117436 35 H 4.547955 3.839388 4.089614 5.566172 4.988425 36 H 3.346863 3.002573 5.342232 4.128435 3.842499 37 H 4.527261 4.630622 4.294415 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676854 4.781632 7.099875 4.361801 5.342946 43 H 7.572991 8.328510 2.219780 8.915404 9.581952 44 H 5.763336 4.862446 7.957141 6.323670 5.493017 45 H 9.229152 9.525486 2.744169 10.600331 10.868301 46 H 7.384933 6.650376 2.668780 8.634351 8.002553 47 H 11.240527 11.164841 4.653911 12.608442 12.543369 48 H 9.804632 8.857506 4.628133 11.028443 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829648 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589881 7.957344 0.000000 26 C 8.832660 3.023195 11.093402 1.402932 9.030875 27 C 8.047979 3.775624 9.772355 1.402361 7.829765 28 C 9.883711 4.406604 12.200200 2.424394 9.869751 29 C 9.186437 4.956929 11.007033 2.425275 8.778944 30 C 10.048930 5.215254 12.166254 2.801318 9.758979 31 C 11.281046 6.619915 13.437593 4.229629 10.842815 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814158 6.125388 4.663098 3.870511 34 H 2.644231 4.596516 5.107455 6.057401 4.134354 35 H 6.395110 4.866670 5.723220 4.890116 6.515689 36 H 6.130185 5.780590 4.312061 6.390243 6.560777 37 H 6.992297 4.638646 5.929243 5.349208 7.579695 38 H 3.676266 5.656387 5.115771 5.627227 3.138913 39 H 4.673749 7.271878 3.372220 7.420031 4.258736 40 H 5.013411 8.508991 2.162167 9.982608 6.291855 41 H 5.752758 9.428335 2.144646 9.837152 5.505425 42 H 1.081205 6.933270 5.137672 8.217576 3.149054 43 H 7.602555 1.080620 9.816409 2.947109 8.460664 44 H 3.135041 8.473525 6.176473 8.521526 1.081467 45 H 8.943863 2.725096 11.329527 2.165031 9.367203 46 H 7.484451 4.041590 8.876825 2.146438 7.167143 47 H 10.711800 5.065639 13.185143 3.407463 10.755983 48 H 9.546978 5.899340 11.167874 3.408633 8.921575 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388974 33 H 5.702514 5.026037 6.817215 6.260378 7.062929 34 H 7.053626 6.556032 8.283117 7.862520 8.645904 35 H 6.244962 4.653518 7.180728 5.842704 7.012849 36 H 7.699545 6.337436 8.754578 7.578591 8.706214 37 H 6.537528 5.502356 7.626162 6.755803 7.725564 38 H 6.922921 5.327641 7.787141 6.403569 7.564801 39 H 8.795932 7.039958 9.685878 8.116398 9.387825 40 H 11.140768 10.254027 12.380400 11.585558 12.589356 41 H 11.208731 9.502862 12.145385 10.583467 11.865329 42 H 9.153945 8.592587 10.284720 9.786780 10.578065 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592715 8.247090 10.320207 9.076883 10.086908 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383276 3.255800 0.000000 34 H 10.010151 2.600612 1.779354 0.000000 35 H 8.253077 3.058782 4.262408 4.742004 0.000000 36 H 9.983792 2.497201 4.715112 4.522253 1.776199 37 H 9.031802 2.474098 4.856209 4.871228 1.774236 38 H 8.735666 4.031688 2.595636 3.460937 3.485599 39 H 10.538131 4.316432 4.524815 4.583169 3.536986 40 H 13.947928 4.492467 6.144169 4.647935 6.436409 41 H 13.011157 5.802989 6.595908 6.117647 5.550405 42 H 11.856034 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653835 5.377280 5.923115 44 H 11.074969 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856284 7.034250 6.728341 46 H 4.595253 5.568600 4.593260 6.087309 3.763458 47 H 2.674679 8.952490 7.678739 9.101116 8.210800 48 H 2.674657 8.044198 6.785272 8.413004 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703819 2.407403 0.000000 40 H 4.931203 6.133248 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394149 7.165920 4.506788 5.344417 4.653165 43 H 6.815875 5.598959 6.650977 8.332528 9.348859 44 H 7.244244 8.325867 3.662454 4.640436 7.107583 45 H 8.027117 6.782326 7.417437 9.289700 11.168845 46 H 5.484304 4.851033 4.469569 6.040015 9.508676 47 H 9.750152 8.557813 8.798263 10.735753 13.276483 48 H 7.809728 7.143716 6.524888 8.104720 11.935982 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473569 7.597251 0.000000 44 H 5.767289 4.166342 9.282209 0.000000 45 H 11.639321 9.143362 2.246277 10.010436 0.000000 46 H 8.494860 8.088716 4.796007 7.561265 4.296996 47 H 13.190806 11.066184 4.697557 11.211925 2.451821 48 H 10.536356 10.233361 6.345079 9.105670 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868871165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3080 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002872 -0.000001939 2 9 0.000000323 -0.000002235 -0.000000673 3 9 -0.000000083 0.000001170 -0.000000184 4 8 -0.000000182 0.000001321 0.000000543 5 7 -0.000000003 -0.000001020 0.000002665 6 7 0.000000178 -0.000000152 -0.000001368 7 7 -0.000000208 0.000000286 0.000003450 8 7 -0.000000147 -0.000001122 0.000004838 9 7 -0.000000327 0.000002454 -0.000000010 10 6 0.000000018 0.000000055 0.000000097 11 6 0.000000116 -0.000000378 -0.000001618 12 6 0.000000069 -0.000001292 0.000001202 13 6 0.000000016 0.000000326 0.000000041 14 6 0.000000033 0.000000991 -0.000002658 15 6 0.000000128 -0.000001000 -0.000001442 16 6 -0.000000010 -0.000000835 -0.000000382 17 6 -0.000000268 0.000001776 0.000000247 18 6 0.000000196 -0.000001080 -0.000001188 19 6 0.000000107 -0.000000547 -0.000000508 20 6 -0.000000320 0.000002052 0.000000289 21 6 -0.000000044 -0.000001774 0.000003553 22 6 0.000000389 -0.000002551 -0.000001747 23 6 -0.000000067 0.000000893 -0.000000094 24 6 0.000000127 -0.000000328 -0.000000982 25 6 -0.000000300 0.000000112 0.000004797 26 6 0.000000229 -0.000001122 -0.000001192 27 6 -0.000000153 0.000001234 -0.000000727 28 6 0.000000044 -0.000000445 -0.000000859 29 6 -0.000000189 0.000001975 -0.000000479 30 6 -0.000000104 0.000001116 -0.000000465 31 6 -0.000000106 0.000001904 -0.000000305 32 1 0.000000259 -0.000001291 -0.000001964 33 1 0.000000104 -0.000001406 0.000001333 34 1 0.000000228 -0.000002386 0.000000819 35 1 -0.000000094 0.000001930 -0.000002250 36 1 -0.000000018 0.000001436 -0.000002687 37 1 0.000000140 0.000000678 -0.000003793 38 1 -0.000000275 0.000001424 0.000001693 39 1 -0.000000332 0.000002675 0.000000600 40 1 0.000000237 -0.000001472 -0.000000772 41 1 -0.000000400 0.000003201 0.000000505 42 1 0.000000156 -0.000002907 0.000003160 43 1 0.000000484 -0.000003464 -0.000001887 44 1 -0.000000446 0.000001024 0.000005622 45 1 0.000000361 -0.000002335 -0.000001497 46 1 -0.000000206 0.000001877 -0.000000630 47 1 0.000000182 -0.000001071 -0.000001002 48 1 -0.000000369 0.000003173 -0.000000153 ------------------------------------------------------------------- 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 0.000000097 RMS 0.000000021 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 171 DE= -2.91D-11 DEPred=-5.63D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00064 0.00218 0.00296 0.00356 0.00466 Eigenvalues --- 0.00580 0.00994 0.01240 0.01482 0.01544 Eigenvalues --- 0.01651 0.01797 0.01919 0.01967 0.02072 Eigenvalues --- 0.02111 0.02134 0.02160 0.02173 0.02196 Eigenvalues --- 0.02204 0.02210 0.02230 0.02239 0.02255 Eigenvalues --- 0.02269 0.02278 0.02292 0.02355 0.02482 Eigenvalues --- 0.02521 0.02936 0.03254 0.03832 0.04827 Eigenvalues --- 0.04935 0.05011 0.05458 0.05590 0.05640 Eigenvalues --- 0.05739 0.05924 0.06488 0.06755 0.07278 Eigenvalues --- 0.07450 0.08201 0.09227 0.09293 0.12311 Eigenvalues --- 0.12873 0.14608 0.15089 0.15910 0.15991 Eigenvalues --- 0.15996 0.16003 0.16009 0.16015 0.16042 Eigenvalues --- 0.16080 0.16244 0.16272 0.16869 0.17080 Eigenvalues --- 0.17896 0.18425 0.20673 0.21514 0.22024 Eigenvalues --- 0.22497 0.22813 0.23337 0.23912 0.24095 Eigenvalues --- 0.24248 0.24565 0.24735 0.25002 0.25011 Eigenvalues --- 0.25087 0.25943 0.26604 0.26806 0.27278 Eigenvalues --- 0.28339 0.29244 0.29496 0.31143 0.31570 Eigenvalues --- 0.32521 0.33410 0.33919 0.34410 0.34509 Eigenvalues --- 0.34536 0.34590 0.34827 0.35378 0.35413 Eigenvalues --- 0.35420 0.35480 0.35495 0.35559 0.35586 Eigenvalues --- 0.35708 0.35961 0.35997 0.36200 0.36595 Eigenvalues --- 0.37394 0.41303 0.42308 0.42678 0.42856 Eigenvalues --- 0.43151 0.44543 0.45296 0.45812 0.46405 Eigenvalues --- 0.46824 0.47229 0.47669 0.47710 0.48043 Eigenvalues --- 0.48748 0.49287 0.50725 0.51639 0.52831 Eigenvalues --- 0.53397 0.55550 0.56421 0.57770 0.61775 Eigenvalues --- 0.63944 0.66848 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.83502423D-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: 0.87572 0.12428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 -0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 -0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 -0.00000 0.00000 0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73658 0.00000 0.00000 0.00000 0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50122 -0.00000 -0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 -0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 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-0.00000 -3.06530 D43 1.13338 0.00000 -0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 -0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 -0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 -0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 -0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 0.00000 -0.00000 -0.00000 -0.00000 -3.09565 D49 0.04991 0.00000 0.00000 -0.00000 -0.00000 0.04991 D50 1.12690 0.00000 -0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 -0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 0.00000 -0.00000 0.00000 0.00000 1.12691 D55 -0.97567 0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 0.00000 -0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 -0.00000 -0.00000 0.00000 0.00000 -1.06922 D58 3.11139 -0.00000 -0.00000 0.00000 0.00000 3.11139 D59 1.02266 -0.00000 -0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 -0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 -0.00000 0.00000 0.00000 -1.02533 D63 1.91779 0.00000 0.00000 -0.00000 -0.00000 1.91779 D64 -1.25110 -0.00000 0.00000 -0.00000 -0.00000 -1.25110 D65 -2.18522 0.00000 0.00000 -0.00000 -0.00000 -2.18522 D66 0.92907 -0.00000 0.00000 -0.00000 -0.00000 0.92907 D67 -0.12011 0.00000 0.00000 -0.00000 -0.00000 -0.12011 D68 2.99418 -0.00000 0.00000 -0.00000 -0.00000 2.99418 D69 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D74 0.00845 -0.00000 -0.00000 0.00000 0.00000 0.00845 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 0.00000 -0.00000 0.00000 0.00000 -3.12943 D77 -3.13860 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 -0.00000 -0.00000 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0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 0.00000 0.00000 -0.00000 0.00000 0.00194 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D105 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D107 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D112 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D113 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00044 -0.00000 -0.00000 0.00000 -0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.283938D-13 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) 1.3503 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3393 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3496 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3765 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3526 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5047 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.373 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4697 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4024 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4283 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5959 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1018 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1923 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4906 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2767 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0493 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7611 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6435 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3509 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.141 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6796 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9881 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3581 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2754 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2527 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8546 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3001 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0308 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8864 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3016 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4008 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4719 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5744 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6475 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4884 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1929 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0029 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6928 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3039 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.313 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6167 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.01 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8351 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6561 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3558 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5937 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8304 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5596 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3145 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0449 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6405 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.267 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8321 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8992 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6185 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0333 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3482 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3772 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9244 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6984 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4035 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5547 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0417 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3992 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8354 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7639 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1407 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6774 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1816 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5425 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4502 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0073 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7602 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.494 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7458 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7034 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6372 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6587 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8687 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.438 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6932 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9166 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8124 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2709 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8071 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2546 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9383 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7581 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3219 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.92 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9037 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0122 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0841 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9969 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0019 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4034 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0147 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9519 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0351 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8574 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6819 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9246 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0058 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4222 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1155 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8904 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.006 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.4563 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4623 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3021 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8786 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9441 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.4793 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4626 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9968 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2902 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7701 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.295 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9833 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4471 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.997 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4698 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8149 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9444 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.3026 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3422 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5769 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3299 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0253 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1825 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5705 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2153 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8451 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5884 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9684 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.6287 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9379 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4422 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.939 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3724 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2475 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3679 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8595 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5669 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2057 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4995 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7279 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5671 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9019 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5772 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2618 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2693 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.594 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.603 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9281 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7472 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.8814 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6829 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.2039 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.2317 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.8818 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.5538 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1027 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9498 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6792 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2683 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9923 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.484 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2205 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3032 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8287 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1723 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1199 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.879 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0316 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.958 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4825 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4439 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0179 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8244 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9166 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1101 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.7242 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.2896 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.2077 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.7785 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9932 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0889 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0057 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9122 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9518 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.131 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1206 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7966 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9748 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.111 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0115 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.9027 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9901 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0462 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0035 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9404 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0197 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9749 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.896 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0592 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.01 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.991 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9332 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0479 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.013 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9805 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9684 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0251 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0017 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9952 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9829 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750656 -1.701241 2.561144 2 9 0 -3.564275 -1.136549 1.728034 3 9 0 -6.998698 -1.092970 -1.444080 4 8 0 -0.864834 0.296933 -1.249648 5 7 0 -2.136030 2.031917 0.742843 6 7 0 1.551058 -1.019859 0.226886 7 7 0 -1.834008 2.740200 -0.365499 8 7 0 -3.515844 3.729764 0.760015 9 7 0 8.659850 0.910555 -1.678155 10 6 0 -1.554993 -0.206813 -0.135053 11 6 0 -0.884041 -1.560002 0.255004 12 6 0 -1.434366 0.798748 1.032763 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801520 -2.504273 -0.945455 15 6 0 0.479772 -1.381618 0.865123 16 6 0 -3.962329 -0.899195 0.459715 17 6 0 -3.507837 -0.231897 -1.769788 18 6 0 2.651014 -0.965476 1.052716 19 6 0 -5.296969 -1.122623 0.166487 20 6 0 -4.838915 -0.442220 -2.115264 21 6 0 -3.140279 2.632366 1.397633 22 6 0 2.402194 -1.304160 2.359770 23 6 0 -5.712395 -0.884575 -1.134745 24 6 0 3.947891 -0.566657 0.487973 25 6 0 -2.691337 3.746104 -0.312071 26 6 0 5.110708 -0.517419 1.271331 27 6 0 4.034015 -0.224339 -0.869236 28 6 0 6.322855 -0.138558 0.720273 29 6 0 5.241302 0.156037 -1.432121 30 6 0 6.395151 0.201123 -0.638443 31 6 0 7.643579 0.592228 -1.211625 32 1 0 -1.525266 -2.012115 1.017893 33 1 0 -0.377235 1.029858 1.187193 34 1 0 -1.850601 0.392116 1.954382 35 1 0 -0.146631 -2.086569 -1.711570 36 1 0 -1.792516 -2.664864 -1.377625 37 1 0 -0.401237 -3.472217 -0.633113 38 1 0 -1.066724 1.250776 -1.305421 39 1 0 -2.801720 0.106013 -2.519872 40 1 0 -5.983994 -1.469813 0.928916 41 1 0 -5.197445 -0.269365 -3.123677 42 1 0 -3.552945 2.246181 2.319356 43 1 0 3.084808 -1.343944 3.196546 44 1 0 -2.712751 4.514236 -1.073048 45 1 0 5.075784 -0.778069 2.323870 46 1 0 3.135954 -0.261069 -1.475333 47 1 0 7.215837 -0.104345 1.335084 48 1 0 5.296870 0.419014 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057237 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813955 7 N 5.913724 4.733486 6.521545 2.773188 1.349557 8 N 7.137430 4.961896 6.344058 4.780265 2.187891 9 N 9.346041 12.853871 15.787940 9.554044 11.120688 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655163 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080567 6.375377 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016249 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968310 4.388137 5.656517 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939132 3.807054 6.069667 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124926 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635127 11.128236 5.189165 6.620546 25 C 7.055229 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709032 12.423463 6.536483 7.700235 27 C 4.972846 8.081582 11.081775 4.941170 6.764536 28 C 6.072905 9.988339 13.529934 7.465461 8.732938 29 C 6.289797 9.444339 12.303567 6.110486 7.916718 30 C 6.761410 10.323747 13.480316 7.286297 8.834071 31 C 8.185730 11.715216 14.740767 8.513621 10.076379 32 H 2.767325 2.329909 6.071623 3.302971 4.099131 33 H 3.258648 3.891408 7.434633 2.590971 2.072421 34 H 3.393648 2.307538 6.344914 3.353597 2.058699 35 H 4.382886 4.941023 6.928897 2.531851 5.190740 36 H 4.786460 3.888443 5.438713 3.106319 5.164701 37 H 3.829686 4.586412 7.060098 3.847275 5.932811 38 H 5.193035 4.597710 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754388 5.442255 42 H 5.844791 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812478 11.102950 6.169343 6.683879 44 H 7.989662 6.364160 7.067373 4.607779 3.129213 45 H 4.428914 8.667996 12.652657 7.015455 7.899742 46 H 4.904782 7.478041 10.168786 4.045812 6.162135 47 H 6.771400 10.836544 14.517374 8.493474 9.611024 48 H 7.113951 9.933460 12.431682 6.285140 8.261743 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608588 10.732741 12.733426 0.000000 10 C 3.231036 2.969148 4.488064 10.390991 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587412 2.425713 3.605245 10.452501 1.545800 13 C 4.669501 3.409313 4.386259 11.830009 1.533406 14 C 3.018690 5.376512 7.009950 10.085406 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519620 4.296036 4.660128 12.929234 2.574570 17 C 5.495453 3.688779 4.700503 12.221546 2.546877 18 C 1.376538 5.988221 7.756358 6.861724 4.435861 19 C 6.849064 5.215027 5.202917 14.224251 3.864196 20 C 6.830159 4.713697 5.236716 13.573419 3.841978 21 C 6.059542 2.196954 1.323589 12.315363 3.594885 22 C 2.313969 6.459825 7.932387 7.769689 4.804960 23 C 7.391217 5.364011 5.450420 14.494110 4.329288 24 C 2.453236 6.715212 8.616297 5.392293 5.549719 25 C 6.403342 1.322766 1.352570 11.779473 4.116815 26 C 3.743584 7.843493 9.628987 4.830630 6.819528 27 C 2.828323 6.593629 8.676967 4.831220 5.637051 28 C 4.877517 8.717830 10.571920 3.509222 7.924439 29 C 4.213423 7.607601 9.708995 3.509459 6.928468 30 C 5.069993 8.616291 10.612955 2.590976 7.976504 31 C 6.464283 9.754711 11.758581 1.162664 9.295763 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973524 2.730991 4.162071 9.481211 2.159816 34 H 4.068071 3.300852 3.916560 11.132551 2.193591 35 H 2.788840 5.287424 7.161708 9.302579 2.828847 36 H 4.057090 5.499167 6.959212 11.051059 2.764492 37 H 3.250402 6.381111 7.969323 10.119491 3.498868 38 H 3.789001 1.921084 4.050876 9.739657 1.932029 39 H 5.268676 3.537900 4.939555 11.520563 2.709161 40 H 7.581049 6.051620 5.758116 15.063371 4.726865 41 H 7.571777 5.289399 5.822704 13.982360 4.712032 42 H 6.410639 3.226026 2.152659 12.919611 4.004137 43 H 3.358020 7.318685 8.674549 7.741225 5.824120 44 H 7.106061 2.102384 2.149528 11.945239 4.950610 45 H 4.108467 8.207080 9.827628 5.631446 7.095058 46 H 2.446468 5.910996 8.072790 5.650422 4.878963 47 H 5.844313 9.637589 11.410525 3.492106 8.893777 48 H 4.842074 7.792414 9.957058 3.492742 7.270019 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579410 7.045112 5.325972 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680360 8.326399 6.619378 4.728362 27 C 5.218734 5.879414 7.078523 5.346616 4.120672 28 C 7.360457 7.819889 9.434201 7.689471 5.975600 29 C 6.581110 7.145157 8.348390 6.620407 5.505803 30 C 7.542311 8.028165 9.449013 7.694511 6.305354 31 C 8.916468 9.353557 10.749550 8.998826 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230685 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762053 3.869206 2.130365 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615918 43 H 4.944806 5.449406 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979241 45 H 6.356976 6.821684 8.582008 6.943412 4.859582 46 H 4.565265 5.319923 6.249220 4.562503 3.713308 47 H 8.300213 8.702470 10.410432 8.674014 6.872180 48 H 7.043974 7.603636 8.609306 6.935447 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826604 4.501886 4.967785 22 C 6.654424 7.289132 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917257 7.797270 1.469653 9.267140 9.165166 25 C 4.877487 4.314638 7.252748 5.542818 5.040402 26 C 9.117263 9.143809 2.509709 10.483639 10.510455 27 C 8.134068 7.595432 2.481104 9.431166 8.962641 28 C 10.316563 10.141578 3.778455 11.674560 11.520311 29 C 9.455125 8.764242 3.760558 10.735253 10.121035 30 C 10.473493 9.976804 4.270777 11.794316 11.348970 31 C 11.820103 11.195750 5.699069 13.126221 12.557838 32 H 2.736683 3.856284 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123744 4.787547 4.167548 5.117436 35 H 4.547955 3.839388 4.089614 5.566172 4.988425 36 H 3.346863 3.002573 5.342232 4.128435 3.842499 37 H 4.527261 4.630622 4.294415 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676854 4.781632 7.099875 4.361801 5.342946 43 H 7.572991 8.328510 2.219780 8.915404 9.581952 44 H 5.763336 4.862446 7.957141 6.323670 5.493017 45 H 9.229152 9.525486 2.744169 10.600331 10.868301 46 H 7.384933 6.650376 2.668780 8.634351 8.002553 47 H 11.240527 11.164841 4.653911 12.608442 12.543369 48 H 9.804632 8.857506 4.628133 11.028443 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829648 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589881 7.957344 0.000000 26 C 8.832660 3.023195 11.093402 1.402932 9.030875 27 C 8.047979 3.775624 9.772355 1.402361 7.829765 28 C 9.883711 4.406604 12.200200 2.424394 9.869751 29 C 9.186437 4.956929 11.007033 2.425275 8.778944 30 C 10.048930 5.215254 12.166254 2.801318 9.758979 31 C 11.281046 6.619915 13.437593 4.229629 10.842815 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814158 6.125388 4.663098 3.870511 34 H 2.644231 4.596516 5.107455 6.057401 4.134354 35 H 6.395110 4.866670 5.723220 4.890116 6.515689 36 H 6.130185 5.780590 4.312061 6.390243 6.560777 37 H 6.992297 4.638646 5.929243 5.349208 7.579695 38 H 3.676266 5.656387 5.115771 5.627227 3.138913 39 H 4.673749 7.271878 3.372220 7.420031 4.258736 40 H 5.013411 8.508991 2.162167 9.982608 6.291855 41 H 5.752758 9.428335 2.144646 9.837152 5.505425 42 H 1.081205 6.933270 5.137672 8.217576 3.149054 43 H 7.602555 1.080620 9.816409 2.947109 8.460664 44 H 3.135041 8.473525 6.176473 8.521526 1.081467 45 H 8.943863 2.725096 11.329527 2.165031 9.367203 46 H 7.484451 4.041590 8.876825 2.146438 7.167143 47 H 10.711800 5.065639 13.185143 3.407463 10.755983 48 H 9.546978 5.899340 11.167874 3.408633 8.921575 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388974 33 H 5.702514 5.026037 6.817215 6.260378 7.062929 34 H 7.053626 6.556032 8.283117 7.862520 8.645904 35 H 6.244962 4.653518 7.180728 5.842704 7.012849 36 H 7.699545 6.337436 8.754578 7.578591 8.706214 37 H 6.537528 5.502356 7.626162 6.755803 7.725564 38 H 6.922921 5.327641 7.787141 6.403569 7.564801 39 H 8.795932 7.039958 9.685878 8.116398 9.387825 40 H 11.140768 10.254027 12.380400 11.585558 12.589356 41 H 11.208731 9.502862 12.145385 10.583467 11.865329 42 H 9.153945 8.592587 10.284720 9.786780 10.578065 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592715 8.247090 10.320207 9.076883 10.086908 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383276 3.255800 0.000000 34 H 10.010151 2.600612 1.779354 0.000000 35 H 8.253077 3.058782 4.262408 4.742004 0.000000 36 H 9.983792 2.497201 4.715112 4.522253 1.776199 37 H 9.031802 2.474098 4.856209 4.871228 1.774236 38 H 8.735666 4.031688 2.595636 3.460937 3.485599 39 H 10.538131 4.316432 4.524815 4.583169 3.536986 40 H 13.947928 4.492467 6.144169 4.647935 6.436409 41 H 13.011157 5.802989 6.595908 6.117647 5.550405 42 H 11.856034 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653835 5.377280 5.923115 44 H 11.074969 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856284 7.034250 6.728341 46 H 4.595253 5.568600 4.593260 6.087309 3.763458 47 H 2.674679 8.952490 7.678739 9.101116 8.210800 48 H 2.674657 8.044198 6.785272 8.413004 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703819 2.407403 0.000000 40 H 4.931203 6.133248 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394149 7.165920 4.506788 5.344417 4.653165 43 H 6.815875 5.598959 6.650977 8.332528 9.348859 44 H 7.244244 8.325867 3.662454 4.640436 7.107583 45 H 8.027117 6.782326 7.417437 9.289700 11.168845 46 H 5.484304 4.851033 4.469569 6.040015 9.508676 47 H 9.750152 8.557813 8.798263 10.735753 13.276483 48 H 7.809728 7.143716 6.524888 8.104720 11.935982 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473569 7.597251 0.000000 44 H 5.767289 4.166342 9.282209 0.000000 45 H 11.639321 9.143362 2.246277 10.010436 0.000000 46 H 8.494860 8.088716 4.796007 7.561265 4.296996 47 H 13.190806 11.066184 4.697557 11.211925 2.451821 48 H 10.536356 10.233361 6.345079 9.105670 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08480 -24.81510 -24.80517 -19.22957 -14.50658 Alpha occ. eigenvalues -- -14.44227 -14.41126 -14.40879 -14.40426 -10.33950 Alpha occ. eigenvalues -- -10.33564 -10.32509 -10.31555 -10.31262 -10.29497 Alpha occ. eigenvalues -- -10.29273 -10.28928 -10.28865 -10.28846 -10.27971 Alpha occ. eigenvalues -- -10.27468 -10.26763 -10.26679 -10.26598 -10.26166 Alpha occ. eigenvalues -- -10.25900 -10.25797 -10.25618 -10.25473 -10.25087 Alpha occ. eigenvalues -- -10.22728 -8.05338 -5.99030 -5.98669 -5.98414 Alpha occ. eigenvalues -- -1.27227 -1.26570 -1.13164 -1.06902 -1.00900 Alpha occ. eigenvalues -- -0.94752 -0.94267 -0.90794 -0.90675 -0.88431 Alpha occ. eigenvalues -- -0.85345 -0.83587 -0.82562 -0.79790 -0.79158 Alpha occ. eigenvalues -- -0.78977 -0.77089 -0.75369 -0.69647 -0.68091 Alpha occ. eigenvalues -- -0.66273 -0.66136 -0.65927 -0.64786 -0.62867 Alpha occ. eigenvalues -- -0.62160 -0.60938 -0.58717 -0.58007 -0.56702 Alpha occ. eigenvalues -- -0.56177 -0.55675 -0.53965 -0.53624 -0.51709 Alpha occ. eigenvalues -- -0.51355 -0.50397 -0.49666 -0.49304 -0.48639 Alpha occ. eigenvalues -- -0.48288 -0.47501 -0.46645 -0.46368 -0.45784 Alpha occ. eigenvalues -- -0.45437 -0.45108 -0.44868 -0.44643 -0.44124 Alpha occ. eigenvalues -- -0.43032 -0.41965 -0.41849 -0.40706 -0.40458 Alpha occ. eigenvalues -- -0.39264 -0.39064 -0.38637 -0.38208 -0.37827 Alpha occ. eigenvalues -- -0.37598 -0.37472 -0.37270 -0.36854 -0.36044 Alpha occ. eigenvalues -- -0.35075 -0.34051 -0.31924 -0.31240 -0.30874 Alpha occ. eigenvalues -- -0.30489 -0.29714 -0.29048 -0.28631 -0.28420 Alpha occ. eigenvalues -- -0.27601 -0.26140 -0.24069 Alpha virt. eigenvalues -- -0.06344 -0.02817 -0.01322 -0.01124 -0.00256 Alpha virt. eigenvalues -- 0.00166 0.01816 0.03549 0.04013 0.04735 Alpha virt. eigenvalues -- 0.08705 0.09219 0.10514 0.11145 0.11299 Alpha virt. eigenvalues -- 0.12852 0.13307 0.13492 0.14365 0.15095 Alpha virt. eigenvalues -- 0.15321 0.15564 0.16036 0.16223 0.17206 Alpha virt. eigenvalues -- 0.17645 0.17997 0.18169 0.18794 0.18977 Alpha virt. eigenvalues -- 0.19426 0.20436 0.20672 0.21336 0.21870 Alpha virt. eigenvalues -- 0.22290 0.22638 0.23318 0.24144 0.24858 Alpha virt. eigenvalues -- 0.25560 0.25971 0.26621 0.27376 0.27998 Alpha virt. eigenvalues -- 0.29458 0.30598 0.30701 0.31372 0.32788 Alpha virt. eigenvalues -- 0.33627 0.33966 0.34964 0.35944 0.37335 Alpha virt. eigenvalues -- 0.38238 0.38851 0.39545 0.40795 0.41068 Alpha virt. eigenvalues -- 0.44066 0.44361 0.45474 0.45923 0.48881 Alpha virt. eigenvalues -- 0.49448 0.50669 0.50992 0.51622 0.52516 Alpha virt. eigenvalues -- 0.52671 0.53283 0.53399 0.53967 0.54720 Alpha virt. eigenvalues -- 0.54946 0.55146 0.55503 0.55711 0.56928 Alpha virt. eigenvalues -- 0.57670 0.58063 0.58303 0.59065 0.59151 Alpha virt. eigenvalues -- 0.59586 0.59815 0.60031 0.60467 0.60931 Alpha virt. eigenvalues -- 0.61540 0.61867 0.62688 0.62852 0.63625 Alpha virt. eigenvalues -- 0.64352 0.65562 0.65826 0.66259 0.66439 Alpha virt. eigenvalues -- 0.66573 0.66843 0.67211 0.67323 0.68499 Alpha virt. eigenvalues -- 0.69399 0.70772 0.71863 0.72153 0.73373 Alpha virt. eigenvalues -- 0.73533 0.74594 0.75290 0.75526 0.76639 Alpha virt. eigenvalues -- 0.77643 0.78277 0.79036 0.79197 0.79791 Alpha virt. eigenvalues -- 0.79967 0.80638 0.80821 0.81476 0.81550 Alpha virt. eigenvalues -- 0.82706 0.82946 0.83453 0.83815 0.84521 Alpha virt. eigenvalues -- 0.84770 0.85045 0.85373 0.86510 0.87101 Alpha virt. eigenvalues -- 0.87771 0.87899 0.88610 0.88762 0.89426 Alpha virt. eigenvalues -- 0.89824 0.90588 0.91098 0.91450 0.92365 Alpha virt. eigenvalues -- 0.93291 0.94177 0.94966 0.95850 0.96222 Alpha virt. eigenvalues -- 0.96445 0.96826 0.98338 0.98785 0.99598 Alpha virt. eigenvalues -- 1.00218 1.00696 1.01305 1.02548 1.03591 Alpha virt. eigenvalues -- 1.04636 1.05734 1.06207 1.08064 1.10187 Alpha virt. eigenvalues -- 1.11143 1.12620 1.13545 1.14369 1.14835 Alpha virt. eigenvalues -- 1.15796 1.16555 1.17448 1.17973 1.18595 Alpha virt. eigenvalues -- 1.19415 1.19964 1.21886 1.22745 1.22925 Alpha virt. eigenvalues -- 1.23598 1.24035 1.26038 1.26828 1.28590 Alpha virt. eigenvalues -- 1.29017 1.29415 1.31061 1.31624 1.31972 Alpha virt. eigenvalues -- 1.33396 1.34058 1.34791 1.35704 1.36608 Alpha virt. eigenvalues -- 1.36985 1.37767 1.37897 1.38286 1.38391 Alpha virt. eigenvalues -- 1.38861 1.39760 1.40040 1.40806 1.42144 Alpha virt. eigenvalues -- 1.43585 1.43796 1.44253 1.45193 1.46132 Alpha virt. eigenvalues -- 1.47512 1.48175 1.49319 1.50144 1.50569 Alpha virt. eigenvalues -- 1.52198 1.52565 1.52633 1.53982 1.54977 Alpha virt. eigenvalues -- 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0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000420 0.000001 0.000271 3 F 0.000000 0.000000 -0.000022 -0.001603 -0.000956 0.000000 4 O 0.000186 0.286981 0.020303 0.000000 0.000004 0.000001 5 N 0.000001 -0.008804 0.000057 0.000000 -0.000001 -0.040474 6 N -0.000304 0.000028 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057427 0.000074 0.000000 -0.000001 0.002766 8 N 0.000000 0.000340 -0.000001 0.000000 0.000000 -0.028831 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004763 -0.029102 -0.012658 -0.000078 -0.000091 -0.000026 11 C -0.031701 0.006215 -0.000016 0.000002 0.000001 0.000007 12 C -0.000064 -0.008638 0.000531 0.000001 0.000001 0.001528 13 C 0.000021 -0.000210 -0.037735 0.005035 0.003553 0.000059 14 C 0.386705 -0.000030 0.000352 0.000000 -0.000001 -0.000000 15 C -0.002478 -0.000007 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000045 0.000024 0.004812 -0.028921 0.000257 0.000132 17 C 0.000006 0.000513 0.371292 -0.000183 -0.029880 0.000001 18 C -0.000068 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000152 0.364257 0.005326 -0.000009 20 C 0.000002 -0.000053 -0.027426 0.005185 0.374777 0.000002 21 C 0.000000 0.001244 -0.000000 0.000001 -0.000000 0.394023 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002860 -0.028784 -0.034766 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000387 0.000017 -0.000000 0.000000 0.005492 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 0.001576 35 H -0.027032 -0.000146 0.000044 0.000000 -0.000000 -0.000000 36 H -0.026369 -0.000050 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.551814 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343006 -0.000160 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000160 0.518127 0.000010 -0.004261 0.000000 40 H 0.000000 -0.000000 0.000010 0.503821 -0.000106 0.000003 41 H 0.000000 0.000001 -0.004261 -0.000106 0.517710 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.461654 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 -0.028779 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 0.000200 -0.000000 -0.000000 5 N 0.000000 0.004930 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003856 -0.000000 0.000017 0.017674 0.000001 -0.000003 7 N 0.000000 -0.046883 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039771 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000519 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 -0.005009 0.000000 -0.010316 -0.010665 -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 0.005874 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364061 -0.000000 0.004380 0.000678 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005842 0.000000 -0.033790 -0.040881 0.002632 0.002861 25 C 0.000000 0.405194 0.000000 -0.000000 0.000000 0.000000 26 C 0.002360 -0.000000 0.375187 0.004401 -0.026995 0.000451 27 C -0.000186 0.000000 0.004424 0.377198 0.000526 -0.027319 28 C 0.000084 0.000000 -0.031845 0.000422 0.380757 0.003769 29 C 0.000002 -0.000000 0.000484 -0.033453 0.003686 0.381393 30 C 0.000000 -0.000000 0.003429 0.003616 -0.039396 -0.040302 31 C 0.000000 0.000000 -0.000196 -0.000180 -0.005081 -0.005243 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 0.000209 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 0.458175 -0.000000 0.002385 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492762 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002385 -0.000000 0.527674 -0.000129 -0.004160 0.000014 46 H -0.000009 -0.000000 -0.000129 0.517008 0.000014 -0.004171 47 H -0.000001 -0.000000 -0.004160 0.000014 0.512006 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004171 -0.000128 0.513710 Mulliken charges: 1 1 S 0.316223 2 F -0.298987 3 F -0.297989 4 O -0.583109 5 N -0.290611 6 N -0.468397 7 N -0.328019 8 N -0.518341 9 N -0.534692 10 C 0.213338 11 C -0.153170 12 C -0.112689 13 C -0.017049 14 C -0.383768 15 C 0.032105 16 C 0.342995 17 C -0.152651 18 C 0.255108 19 C -0.242623 20 C -0.193867 21 C 0.279107 22 C -0.395124 23 C 0.361178 24 C 0.047281 25 C 0.209116 26 C -0.157525 27 C -0.147798 28 C -0.117734 29 C -0.111081 30 C 0.028843 31 C 0.278857 32 H 0.166524 33 H 0.199336 34 H 0.186331 35 H 0.161591 36 H 0.146190 37 H 0.147778 38 H 0.351493 39 H 0.163756 40 H 0.181777 41 H 0.168434 42 H 0.201992 43 H 0.206483 44 H 0.178128 45 H 0.162465 46 H 0.168412 47 H 0.175779 48 H 0.174610 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316223 2 F -0.298987 3 F -0.297989 4 O -0.231616 5 N -0.290611 6 N -0.468397 7 N -0.328019 8 N -0.518341 9 N -0.534692 10 C 0.213338 11 C 0.013353 12 C 0.272978 13 C -0.017049 14 C 0.071790 15 C 0.032105 16 C 0.342995 17 C 0.011105 18 C 0.255108 19 C -0.060846 20 C -0.025433 21 C 0.481099 22 C -0.188641 23 C 0.361178 24 C 0.047281 25 C 0.387244 26 C 0.004940 27 C 0.020614 28 C 0.058045 29 C 0.063528 30 C 0.028843 31 C 0.278857 Electronic spatial extent (au): = 17422.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4400 Y= -3.3089 Z= 5.5865 Tot= 8.4707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6736 YY= -190.3310 ZZ= -164.7244 XY= -4.0595 XZ= 26.1950 YZ= -6.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4306 YY= 11.9120 ZZ= 37.5186 XY= -4.0595 XZ= 26.1950 YZ= -6.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -633.0445 YYY= 10.7634 ZZZ= -34.3263 XYY= 11.1808 XXY= -135.1200 XXZ= 231.4012 XZZ= -26.5724 YZZ= 14.8215 YYZ= -37.0443 XYZ= 27.3215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25723.5615 YYYY= -2956.6215 ZZZZ= -1933.4976 XXXY= -598.1816 XXXZ= 1722.6818 YYYX= 389.0483 YYYZ= 11.0733 ZZZX= 55.8382 ZZZY= 122.9757 XXYY= -3889.1915 XXZZ= -3374.2693 YYZZ= -812.3866 XXYZ= 81.5393 YYXZ= 63.7409 ZZXY= -39.5835 N-N= 3.094386887116D+03 E-N=-1.038843266495D+04 KE= 1.781205324870D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\25-Jun-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian inpu t\\0,1\S,0.7506564911,-1.701240885,2.5611444\F,-3.5642754072,-1.136549 3979,1.7280340106\F,-6.9986982995,-1.0929696343,-1.4440796691\O,-0.864 8335437,0.2969331519,-1.2496484965\N,-2.136030004,2.0319169517,0.74284 32695\N,1.5510578589,-1.019858797,0.2268855928\N,-1.834008187,2.740200 0906,-0.3654989868\N,-3.5158436236,3.7297643015,0.7600146595\N,8.65985 01748,0.9105554758,-1.678154557\C,-1.5549931009,-0.2068131156,-0.13505 29537\C,-0.8840409705,-1.5600019667,0.2550041233\C,-1.4343661306,0.798 748355,1.0327631092\C,-3.0299671121,-0.4505431387,-0.4761978931\C,-0.8 015197453,-2.5042729683,-0.9454547551\C,0.4797723899,-1.3816178785,0.8 651225913\C,-3.9623292557,-0.8991947328,0.4597150371\C,-3.5078366526,- 0.231897202,-1.7697876375\C,2.6510143122,-0.9654761784,1.0527157651\C, -5.2969685844,-1.122622828,0.1664865599\C,-4.8389145803,-0.4422201679, -2.1152636599\C,-3.140279441,2.6323662895,1.3976331144\C,2.4021935261, -1.304159706,2.3597698338\C,-5.7123948332,-0.8845746127,-1.1347452885\ C,3.9478908085,-0.5666565041,0.4879728342\C,-2.6913370843,3.7461041483 ,-0.3120709933\C,5.1107079274,-0.5174185363,1.2713314691\C,4.034015272 1,-0.2243392837,-0.8692364774\C,6.3228548339,-0.1385581105,0.720273053 3\C,5.2413017903,0.1560366357,-1.4321210669\C,6.3951512071,0.201123292 4,-0.6384431735\C,7.6435794678,0.5922281078,-1.2116249321\H,-1.5252658 7,-2.0121145324,1.017893159\H,-0.3772353918,1.0298581336,1.1871931745\ H,-1.8506012241,0.3921164876,1.9543824408\H,-0.1466307631,-2.086569072 8,-1.711570028\H,-1.792516195,-2.6648640836,-1.3776247376\H,-0.4012366 801,-3.4722165432,-0.6331130838\H,-1.0667236288,1.2507764113,-1.305421 4753\H,-2.801720247,0.1060129734,-2.5198724086\H,-5.9839939488,-1.4698 134848,0.9289158968\H,-5.1974451629,-0.2693654911,-3.1236770205\H,-3.5 529446391,2.2461814456,2.3193560602\H,3.0848080946,-1.3439442016,3.196 5455235\H,-2.7127514214,4.5142358572,-1.0730482463\H,5.0757842015,-0.7 780687769,2.3238704898\H,3.1359537005,-0.2610692692,-1.4753327017\H,7. 2158369607,-0.1043454335,1.3350842348\H,5.2968697104,0.4190144244,-2.4 831361598\\Version=ES64L-G16RevA.03\HF=-1793.750943\RMSD=1.709e-09\RMS F=1.525e-06\Dipole=-2.1402732,-1.3018093,2.1979145\Quadrupole=-36.7504 46,8.8562593,27.8941866,-3.0181731,19.4753682,-4.4782717\PG=C01 [X(C22 H17F2N5O1S1)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 1 days 2 hours 18 minutes 38.7 seconds. Elapsed time: 0 days 6 hours 35 minutes 11.2 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 25 18:07:48 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-116318.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7506564911,-1.701240885,2.5611444 F,0,-3.5642754072,-1.1365493979,1.7280340106 F,0,-6.9986982995,-1.0929696343,-1.4440796691 O,0,-0.8648335437,0.2969331519,-1.2496484965 N,0,-2.136030004,2.0319169517,0.7428432695 N,0,1.5510578589,-1.019858797,0.2268855928 N,0,-1.834008187,2.7402000906,-0.3654989868 N,0,-3.5158436236,3.7297643015,0.7600146595 N,0,8.6598501748,0.9105554758,-1.678154557 C,0,-1.5549931009,-0.2068131156,-0.1350529537 C,0,-0.8840409705,-1.5600019667,0.2550041233 C,0,-1.4343661306,0.798748355,1.0327631092 C,0,-3.0299671121,-0.4505431387,-0.4761978931 C,0,-0.8015197453,-2.5042729683,-0.9454547551 C,0,0.4797723899,-1.3816178785,0.8651225913 C,0,-3.9623292557,-0.8991947328,0.4597150371 C,0,-3.5078366526,-0.231897202,-1.7697876375 C,0,2.6510143122,-0.9654761784,1.0527157651 C,0,-5.2969685844,-1.122622828,0.1664865599 C,0,-4.8389145803,-0.4422201679,-2.1152636599 C,0,-3.140279441,2.6323662895,1.3976331144 C,0,2.4021935261,-1.304159706,2.3597698338 C,0,-5.7123948332,-0.8845746127,-1.1347452885 C,0,3.9478908085,-0.5666565041,0.4879728342 C,0,-2.6913370843,3.7461041483,-0.3120709933 C,0,5.1107079274,-0.5174185363,1.2713314691 C,0,4.0340152721,-0.2243392837,-0.8692364774 C,0,6.3228548339,-0.1385581105,0.7202730533 C,0,5.2413017903,0.1560366357,-1.4321210669 C,0,6.3951512071,0.2011232924,-0.6384431735 C,0,7.6435794678,0.5922281078,-1.2116249321 H,0,-1.52526587,-2.0121145324,1.017893159 H,0,-0.3772353918,1.0298581336,1.1871931745 H,0,-1.8506012241,0.3921164876,1.9543824408 H,0,-0.1466307631,-2.0865690728,-1.711570028 H,0,-1.792516195,-2.6648640836,-1.3776247376 H,0,-0.4012366801,-3.4722165432,-0.6331130838 H,0,-1.0667236288,1.2507764113,-1.3054214753 H,0,-2.801720247,0.1060129734,-2.5198724086 H,0,-5.9839939488,-1.4698134848,0.9289158968 H,0,-5.1974451629,-0.2693654911,-3.1236770205 H,0,-3.5529446391,2.2461814456,2.3193560602 H,0,3.0848080946,-1.3439442016,3.1965455235 H,0,-2.7127514214,4.5142358572,-1.0730482463 H,0,5.0757842015,-0.7780687769,2.3238704898 H,0,3.1359537005,-0.2610692692,-1.4753327017 H,0,7.2158369607,-0.1043454335,1.3350842348 H,0,5.2968697104,0.4190144244,-2.4831361598 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) 1.3503 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) 1.5599 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) 89.5959 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.1018 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1923 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4906 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2767 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.0493 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7611 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6435 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.3509 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.141 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6796 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9881 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3581 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.2754 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2527 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.8546 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.3001 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0308 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.8864 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.3016 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.4008 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.4719 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5744 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6475 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4884 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.1929 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.0029 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.6928 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.3039 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.313 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.6167 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.01 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8351 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6561 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3558 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.5937 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.8304 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.5596 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.3145 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.0449 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.6405 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.267 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8321 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8992 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6185 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0333 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3482 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3772 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9244 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6984 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4035 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5547 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0417 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3992 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8354 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.7639 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1407 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6774 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1816 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5425 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4502 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0073 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7602 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.494 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.7458 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7034 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6372 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6587 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8687 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.438 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6932 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9166 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8124 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2709 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8071 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2546 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9383 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7581 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3219 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.92 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.9037 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.0122 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0841 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9969 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0019 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4034 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 179.0147 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2225 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.9519 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -161.0351 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.8574 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 79.6819 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 177.9246 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.0058 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.4222 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.1155 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.8904 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.006 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -119.4563 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -1.4623 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.3021 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8786 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -177.9441 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 2.4793 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4626 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.9968 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2902 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.7701 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.295 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9833 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.4471 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.997 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4698 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8149 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.9444 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.3026 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.3422 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.5769 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.3299 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.0253 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.1825 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.5705 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.2153 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 66.8451 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -52.5884 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -172.9684 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -175.6287 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 64.9379 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.4422 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -54.939 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -174.3724 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 65.2475 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.3679 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.8595 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.5669 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.2057 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.4995 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.7279 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5671 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9019 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5772 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2618 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.2693 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.594 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.603 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.9281 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.7472 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 109.8814 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.6829 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -125.2039 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.2317 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.8818 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.5538 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.1027 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9498 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6792 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2683 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9923 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.484 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2205 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3032 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8287 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1723 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1199 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.879 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0316 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.958 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4825 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4439 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0179 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.8244 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9166 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.1101 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -178.7242 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 1.2896 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 1.2077 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -178.7785 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9932 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0889 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0057 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9122 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9518 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.131 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1206 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.7966 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.9748 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.111 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.0115 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.9027 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9901 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.0462 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0035 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9404 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0197 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9749 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.896 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.0592 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.01 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.991 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9332 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0479 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.013 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9805 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9684 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0251 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0017 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9952 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9829 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0236 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 0.750656 -1.701241 2.561144 2 9 0 -3.564275 -1.136549 1.728034 3 9 0 -6.998698 -1.092970 -1.444080 4 8 0 -0.864834 0.296933 -1.249648 5 7 0 -2.136030 2.031917 0.742843 6 7 0 1.551058 -1.019859 0.226886 7 7 0 -1.834008 2.740200 -0.365499 8 7 0 -3.515844 3.729764 0.760015 9 7 0 8.659850 0.910555 -1.678155 10 6 0 -1.554993 -0.206813 -0.135053 11 6 0 -0.884041 -1.560002 0.255004 12 6 0 -1.434366 0.798748 1.032763 13 6 0 -3.029967 -0.450543 -0.476198 14 6 0 -0.801520 -2.504273 -0.945455 15 6 0 0.479772 -1.381618 0.865123 16 6 0 -3.962329 -0.899195 0.459715 17 6 0 -3.507837 -0.231897 -1.769788 18 6 0 2.651014 -0.965476 1.052716 19 6 0 -5.296969 -1.122623 0.166487 20 6 0 -4.838915 -0.442220 -2.115264 21 6 0 -3.140279 2.632366 1.397633 22 6 0 2.402194 -1.304160 2.359770 23 6 0 -5.712395 -0.884575 -1.134745 24 6 0 3.947891 -0.566657 0.487973 25 6 0 -2.691337 3.746104 -0.312071 26 6 0 5.110708 -0.517419 1.271331 27 6 0 4.034015 -0.224339 -0.869236 28 6 0 6.322855 -0.138558 0.720273 29 6 0 5.241302 0.156037 -1.432121 30 6 0 6.395151 0.201123 -0.638443 31 6 0 7.643579 0.592228 -1.211625 32 1 0 -1.525266 -2.012115 1.017893 33 1 0 -0.377235 1.029858 1.187193 34 1 0 -1.850601 0.392116 1.954382 35 1 0 -0.146631 -2.086569 -1.711570 36 1 0 -1.792516 -2.664864 -1.377625 37 1 0 -0.401237 -3.472217 -0.633113 38 1 0 -1.066724 1.250776 -1.305421 39 1 0 -2.801720 0.106013 -2.519872 40 1 0 -5.983994 -1.469813 0.928916 41 1 0 -5.197445 -0.269365 -3.123677 42 1 0 -3.552945 2.246181 2.319356 43 1 0 3.084808 -1.343944 3.196546 44 1 0 -2.712751 4.514236 -1.073048 45 1 0 5.075784 -0.778069 2.323870 46 1 0 3.135954 -0.261069 -1.475333 47 1 0 7.215837 -0.104345 1.335084 48 1 0 5.296870 0.419014 -2.483136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744388 4.675411 0.000000 4 O 4.596156 4.267136 6.292371 0.000000 5 N 5.057237 3.612432 6.180056 2.931916 0.000000 6 N 2.560017 5.332326 8.711820 3.122599 4.813955 7 N 5.913724 4.733486 6.521545 2.773188 1.349557 8 N 7.137430 4.961896 6.344058 4.780265 2.187891 9 N 9.346041 12.853871 15.787940 9.554044 11.120688 10 C 3.849521 2.893565 5.668576 1.404423 2.473907 11 C 2.830277 3.087521 6.363493 2.390095 3.835016 12 C 3.655163 2.960624 6.377706 2.405325 1.448133 13 C 5.008274 2.369542 4.135255 2.417592 2.906509 14 C 3.917952 4.080567 6.375377 2.818386 5.020785 15 C 1.747005 4.142342 7.832194 3.016249 4.302278 16 C 5.222214 1.350340 3.589083 3.734585 3.465104 17 C 6.249056 3.613355 3.610214 2.745118 3.649661 18 C 2.535363 6.254210 9.968310 4.388137 5.656517 19 C 6.530157 2.332563 2.343221 4.864607 4.502759 20 C 7.395758 4.108252 2.353429 4.133879 4.647119 21 C 5.939132 3.807054 6.069667 4.200000 1.340823 22 C 1.710497 6.002161 10.143502 5.124926 5.859977 23 C 7.489832 3.587954 1.339288 4.990793 4.982133 24 C 3.975881 7.635127 11.128236 5.189165 6.620546 25 C 7.055229 5.363241 6.576583 4.013969 2.087977 26 C 4.698415 8.709032 12.423463 6.536483 7.700235 27 C 4.972846 8.081582 11.081775 4.941170 6.764536 28 C 6.072905 9.988339 13.529934 7.465461 8.732938 29 C 6.289797 9.444339 12.303567 6.110486 7.916718 30 C 6.761410 10.323747 13.480316 7.286297 8.834071 31 C 8.185730 11.715216 14.740767 8.513621 10.076379 32 H 2.767325 2.329909 6.071623 3.302971 4.099131 33 H 3.258648 3.891408 7.434633 2.590971 2.072421 34 H 3.393648 2.307538 6.344914 3.353597 2.058699 35 H 4.382886 4.941023 6.928897 2.531851 5.190740 36 H 4.786460 3.888443 5.438713 3.106319 5.164701 37 H 3.829686 4.586412 7.060098 3.847275 5.932811 38 H 5.193035 4.597710 6.379710 0.976569 2.439054 39 H 6.457730 4.491120 4.495499 2.324102 3.846760 40 H 6.933487 2.569960 2.608207 5.837237 5.206108 41 H 8.351489 5.192143 2.596899 4.754388 5.442255 42 H 5.844791 3.434044 6.098081 4.874762 2.130481 43 H 2.445334 6.812478 11.102950 6.169343 6.683879 44 H 7.989662 6.364160 7.067373 4.607779 3.129213 45 H 4.428914 8.667996 12.652657 7.015455 7.899742 46 H 4.904782 7.478041 10.168786 4.045812 6.162135 47 H 6.771400 10.836544 14.517374 8.493474 9.611024 48 H 7.113951 9.933460 12.431682 6.285140 8.261743 6 7 8 9 10 6 N 0.000000 7 N 5.093882 0.000000 8 N 6.965388 2.252685 0.000000 9 N 7.608588 10.732741 12.733426 0.000000 10 C 3.231036 2.969148 4.488064 10.390991 0.000000 11 C 2.494444 4.447381 5.929844 10.046224 1.559949 12 C 3.587412 2.425713 3.605245 10.452501 1.545800 13 C 4.669501 3.409313 4.386259 11.830009 1.533406 14 C 3.018690 5.376512 7.009950 10.085406 2.550058 15 C 1.298410 4.884403 6.488623 8.867694 2.553583 16 C 5.519620 4.296036 4.660128 12.929234 2.574570 17 C 5.495453 3.688779 4.700503 12.221546 2.546877 18 C 1.376538 5.988221 7.756358 6.861724 4.435861 19 C 6.849064 5.215027 5.202917 14.224251 3.864196 20 C 6.830159 4.713697 5.236716 13.573419 3.841978 21 C 6.059542 2.196954 1.323589 12.315363 3.594885 22 C 2.313969 6.459825 7.932387 7.769689 4.804960 23 C 7.391217 5.364011 5.450420 14.494110 4.329288 24 C 2.453236 6.715212 8.616297 5.392293 5.549719 25 C 6.403342 1.322766 1.352570 11.779473 4.116815 26 C 3.743584 7.843493 9.628987 4.830630 6.819528 27 C 2.828323 6.593629 8.676967 4.831220 5.637051 28 C 4.877517 8.717830 10.571920 3.509222 7.924439 29 C 4.213423 7.607601 9.708995 3.509459 6.928468 30 C 5.069993 8.616291 10.612955 2.590976 7.976504 31 C 6.464283 9.754711 11.758581 1.162664 9.295763 32 H 3.327767 4.959192 6.082604 10.933767 2.142261 33 H 2.973524 2.730991 4.162071 9.481211 2.159816 34 H 4.068071 3.300852 3.916560 11.132551 2.193591 35 H 2.788840 5.287424 7.161708 9.302579 2.828847 36 H 4.057090 5.499167 6.959212 11.051059 2.764492 37 H 3.250402 6.381111 7.969323 10.119491 3.498868 38 H 3.789001 1.921084 4.050876 9.739657 1.932029 39 H 5.268676 3.537900 4.939555 11.520563 2.709161 40 H 7.581049 6.051620 5.758116 15.063371 4.726865 41 H 7.571777 5.289399 5.822704 13.982360 4.712032 42 H 6.410639 3.226026 2.152659 12.919611 4.004137 43 H 3.358020 7.318685 8.674549 7.741225 5.824120 44 H 7.106061 2.102384 2.149528 11.945239 4.950610 45 H 4.108467 8.207080 9.827628 5.631446 7.095058 46 H 2.446468 5.910996 8.072790 5.650422 4.878963 47 H 5.844313 9.637589 11.410525 3.492106 8.893777 48 H 4.842074 7.792414 9.957058 3.492742 7.270019 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523996 2.526586 0.000000 14 C 1.529562 3.901768 3.066592 0.000000 15 C 1.504677 2.906205 3.870958 2.486012 0.000000 16 C 3.155064 3.098708 1.395178 3.813331 4.486575 17 C 3.570427 3.635354 1.396259 3.628687 4.915856 18 C 3.672386 4.450081 5.905615 4.275579 2.218706 19 C 4.435433 4.400205 2.450312 4.832642 5.824595 20 C 4.744326 4.800107 2.441085 4.681994 6.168760 21 C 4.896138 2.530894 3.609396 6.111049 5.431428 22 C 3.910861 4.571910 6.187063 4.756949 2.436324 23 C 5.069577 5.082637 2.795977 5.174548 6.526060 24 C 4.938479 5.579410 7.045112 5.325972 3.582492 25 C 5.634062 3.474976 4.213485 6.560472 6.142903 26 C 6.169029 6.680360 8.326399 6.619378 4.728362 27 C 5.218734 5.879414 7.078523 5.346616 4.120672 28 C 7.360457 7.819889 9.434201 7.689471 5.975600 29 C 6.581110 7.145157 8.348390 6.620407 5.505803 30 C 7.542311 8.028165 9.449013 7.694511 6.305354 31 C 8.916468 9.353557 10.749550 8.998826 7.715509 32 H 1.094338 2.812372 2.633427 2.149596 2.107378 33 H 2.798786 1.093063 3.463444 4.149492 2.579420 34 H 2.762769 1.089946 2.829965 4.230685 3.124622 35 H 2.165285 4.185055 3.537846 1.091004 2.743844 36 H 2.170605 4.234956 2.692039 1.092993 3.440920 37 H 2.162965 4.699323 4.008161 1.093023 2.718729 38 H 3.220058 2.409688 2.726981 3.781574 3.745986 39 H 3.762053 3.869206 2.130365 3.645982 4.943625 40 H 5.145076 5.084906 3.426300 5.607264 6.464683 41 H 5.629093 5.707681 3.426358 5.391069 7.026979 42 H 5.086416 2.870324 3.919305 6.387186 5.615918 43 H 4.944806 5.449406 7.188719 5.797075 3.496164 44 H 6.481070 4.457977 5.010577 7.275201 6.979241 45 H 6.356976 6.821684 8.582008 6.943412 4.859582 46 H 4.565265 5.319923 6.249220 4.562503 3.713308 47 H 8.300213 8.702470 10.410432 8.674014 6.872180 48 H 7.043974 7.603636 8.609306 6.935447 6.136574 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640208 6.814405 0.000000 19 C 1.384617 2.782722 7.998783 0.000000 20 C 2.758214 1.391171 8.149167 2.424695 0.000000 21 C 3.745314 4.286217 6.826604 4.501886 4.967785 22 C 6.654424 7.289132 1.372956 8.007530 8.555847 23 C 2.367540 2.385234 8.645123 1.386525 1.385663 24 C 7.917257 7.797270 1.469653 9.267140 9.165166 25 C 4.877487 4.314638 7.252748 5.542818 5.040402 26 C 9.117263 9.143809 2.509709 10.483639 10.510455 27 C 8.134068 7.595432 2.481104 9.431166 8.962641 28 C 10.316563 10.141578 3.778455 11.674560 11.520311 29 C 9.455125 8.764242 3.760558 10.735253 10.121035 30 C 10.473493 9.976804 4.270777 11.794316 11.348970 31 C 11.820103 11.195750 5.699069 13.126221 12.557838 32 H 2.736683 3.856284 4.305576 3.967598 4.823019 33 H 4.135622 4.487363 3.629014 5.466150 5.742806 34 H 2.891524 4.123744 4.787547 4.167548 5.117436 35 H 4.547955 3.839388 4.089614 5.566172 4.988425 36 H 3.346863 3.002573 5.342232 4.128435 3.842499 37 H 4.527261 4.630622 4.294415 5.488911 5.574104 38 H 4.015298 2.893612 4.928911 5.068975 4.213254 39 H 3.351924 1.084164 6.606345 3.866825 2.148122 40 H 2.152413 3.866108 8.650610 1.083441 3.410892 41 H 3.842251 2.165455 8.917687 3.400460 1.084122 42 H 3.676854 4.781632 7.099875 4.361801 5.342946 43 H 7.572991 8.328510 2.219780 8.915404 9.581952 44 H 5.763336 4.862446 7.957141 6.323670 5.493017 45 H 9.229152 9.525486 2.744169 10.600331 10.868301 46 H 7.384933 6.650376 2.668780 8.634351 8.002553 47 H 11.240527 11.164841 4.653911 12.608442 12.543369 48 H 9.804632 8.857506 4.628133 11.028443 10.178958 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039602 8.845012 0.000000 24 C 7.829648 2.537068 9.800786 0.000000 25 C 2.089270 7.654277 5.589881 7.957344 0.000000 26 C 8.832660 3.023195 11.093402 1.402932 9.030875 27 C 8.047979 3.775624 9.772355 1.402361 7.829765 28 C 9.883711 4.406604 12.200200 2.424394 9.869751 29 C 9.186437 4.956929 11.007033 2.425275 8.778944 30 C 10.048930 5.215254 12.166254 2.801318 9.758979 31 C 11.281046 6.619915 13.437593 4.229629 10.842815 32 H 4.931904 4.210317 4.841203 5.685561 6.023754 33 H 3.201051 3.814158 6.125388 4.663098 3.870511 34 H 2.644231 4.596516 5.107455 6.057401 4.134354 35 H 6.395110 4.866670 5.723220 4.890116 6.515689 36 H 6.130185 5.780590 4.312061 6.390243 6.560777 37 H 6.992297 4.638646 5.929243 5.349208 7.579695 38 H 3.676266 5.656387 5.115771 5.627227 3.138913 39 H 4.673749 7.271878 3.372220 7.420031 4.258736 40 H 5.013411 8.508991 2.162167 9.982608 6.291855 41 H 5.752758 9.428335 2.144646 9.837152 5.505425 42 H 1.081205 6.933270 5.137672 8.217576 3.149054 43 H 7.602555 1.080620 9.816409 2.947109 8.460664 44 H 3.135041 8.473525 6.176473 8.521526 1.081467 45 H 8.943863 2.725096 11.329527 2.165031 9.367203 46 H 7.484451 4.041590 8.876825 2.146438 7.167143 47 H 10.711800 5.065639 13.185143 3.407463 10.755983 48 H 9.546978 5.899340 11.167874 3.408633 8.921575 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384377 2.787954 0.000000 29 C 2.789131 1.385303 2.426797 0.000000 30 C 2.411086 2.410238 1.402398 1.401187 0.000000 31 C 3.716427 3.716580 2.451651 2.451493 1.428311 32 H 6.806945 6.137019 8.074143 7.515975 8.388974 33 H 5.702514 5.026037 6.817215 6.260378 7.062929 34 H 7.053626 6.556032 8.283117 7.862520 8.645904 35 H 6.244962 4.653518 7.180728 5.842704 7.012849 36 H 7.699545 6.337436 8.754578 7.578591 8.706214 37 H 6.537528 5.502356 7.626162 6.755803 7.725564 38 H 6.922921 5.327641 7.787141 6.403569 7.564801 39 H 8.795932 7.039958 9.685878 8.116398 9.387825 40 H 11.140768 10.254027 12.380400 11.585558 12.589356 41 H 11.208731 9.502862 12.145385 10.583467 11.865329 42 H 9.153945 8.592587 10.284720 9.786780 10.578065 43 H 2.914423 4.322626 4.250862 5.322120 5.296484 44 H 9.592715 8.247090 10.320207 9.076883 10.086908 45 H 1.084895 3.404090 2.129714 3.873941 3.387455 46 H 3.392570 1.084074 3.871955 2.146703 3.396524 47 H 2.146220 3.872650 1.084703 3.409401 2.159085 48 H 3.873963 2.147877 3.409599 1.084840 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.383276 3.255800 0.000000 34 H 10.010151 2.600612 1.779354 0.000000 35 H 8.253077 3.058782 4.262408 4.742004 0.000000 36 H 9.983792 2.497201 4.715112 4.522253 1.776199 37 H 9.031802 2.474098 4.856209 4.871228 1.774236 38 H 8.735666 4.031688 2.595636 3.460937 3.485599 39 H 10.538131 4.316432 4.524815 4.583169 3.536986 40 H 13.947928 4.492467 6.144169 4.647935 6.436409 41 H 13.011157 5.802989 6.595908 6.117647 5.550405 42 H 11.856034 4.892686 3.584183 2.543371 6.828182 43 H 6.630470 5.142544 4.653835 5.377280 5.923115 44 H 11.074969 6.955243 4.764894 5.186570 7.110788 45 H 4.579412 6.841221 5.856284 7.034250 6.728341 46 H 4.595253 5.568600 4.593260 6.087309 3.763458 47 H 2.674679 8.952490 7.678739 9.101116 8.210800 48 H 2.674657 8.044198 6.785272 8.413004 6.041933 36 37 38 39 40 36 H 0.000000 37 H 1.772505 0.000000 38 H 3.982992 4.816797 0.000000 39 H 3.162433 4.703819 2.407403 0.000000 40 H 4.931203 6.133248 6.047596 4.950175 0.000000 41 H 4.514494 6.282100 4.762326 2.498997 4.299214 42 H 6.394149 7.165920 4.506788 5.344417 4.653165 43 H 6.815875 5.598959 6.650977 8.332528 9.348859 44 H 7.244244 8.325867 3.662454 4.640436 7.107583 45 H 8.027117 6.782326 7.417437 9.289700 11.168845 46 H 5.484304 4.851033 4.469569 6.040015 9.508676 47 H 9.750152 8.557813 8.798263 10.735753 13.276483 48 H 7.809728 7.143716 6.524888 8.104720 11.935982 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473569 7.597251 0.000000 44 H 5.767289 4.166342 9.282209 0.000000 45 H 11.639321 9.143362 2.246277 10.010436 0.000000 46 H 8.494860 8.088716 4.796007 7.561265 4.296996 47 H 13.190806 11.066184 4.697557 11.211925 2.451821 48 H 10.536356 10.233361 6.345079 9.105670 4.958750 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479464 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): 0.2760336 0.0623243 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3868871165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-116318.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3080 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1628 992. Error on total polarization charges = 0.01052 SCF Done: E(RPBE1PBE) = -1793.75094298 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -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 0.13568467D+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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) 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= 6.65D+01 1.74D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.27D-01 1.63D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 3.95D-03 7.63D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 9.67D-06 2.39D-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 3.73D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.65D-14 1.39D-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 368.76 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 -- -89.08480 -24.81510 -24.80517 -19.22957 -14.50658 Alpha occ. eigenvalues -- -14.44227 -14.41126 -14.40879 -14.40426 -10.33950 Alpha occ. eigenvalues -- -10.33564 -10.32509 -10.31555 -10.31262 -10.29497 Alpha occ. eigenvalues -- -10.29273 -10.28928 -10.28865 -10.28846 -10.27971 Alpha occ. eigenvalues -- -10.27468 -10.26763 -10.26679 -10.26598 -10.26166 Alpha occ. eigenvalues -- -10.25900 -10.25797 -10.25618 -10.25473 -10.25087 Alpha occ. eigenvalues -- -10.22728 -8.05338 -5.99030 -5.98669 -5.98414 Alpha occ. eigenvalues -- -1.27227 -1.26570 -1.13164 -1.06902 -1.00900 Alpha occ. eigenvalues -- -0.94752 -0.94267 -0.90794 -0.90675 -0.88431 Alpha occ. eigenvalues -- -0.85345 -0.83587 -0.82562 -0.79790 -0.79158 Alpha occ. eigenvalues -- -0.78977 -0.77089 -0.75369 -0.69647 -0.68091 Alpha occ. eigenvalues -- -0.66273 -0.66136 -0.65927 -0.64786 -0.62867 Alpha occ. eigenvalues -- -0.62160 -0.60938 -0.58717 -0.58007 -0.56702 Alpha occ. eigenvalues -- -0.56177 -0.55675 -0.53965 -0.53624 -0.51709 Alpha occ. eigenvalues -- -0.51355 -0.50397 -0.49666 -0.49304 -0.48639 Alpha occ. eigenvalues -- -0.48288 -0.47501 -0.46645 -0.46368 -0.45784 Alpha occ. eigenvalues -- -0.45437 -0.45108 -0.44868 -0.44643 -0.44124 Alpha occ. eigenvalues -- -0.43032 -0.41965 -0.41849 -0.40706 -0.40458 Alpha occ. eigenvalues -- -0.39264 -0.39064 -0.38637 -0.38208 -0.37827 Alpha occ. eigenvalues -- -0.37598 -0.37472 -0.37270 -0.36854 -0.36044 Alpha occ. eigenvalues -- -0.35075 -0.34051 -0.31924 -0.31240 -0.30874 Alpha occ. eigenvalues -- -0.30489 -0.29714 -0.29048 -0.28631 -0.28420 Alpha occ. eigenvalues -- -0.27601 -0.26140 -0.24069 Alpha virt. eigenvalues -- -0.06344 -0.02817 -0.01322 -0.01124 -0.00256 Alpha virt. eigenvalues -- 0.00166 0.01816 0.03549 0.04013 0.04735 Alpha virt. eigenvalues -- 0.08705 0.09219 0.10514 0.11145 0.11299 Alpha virt. eigenvalues -- 0.12852 0.13307 0.13492 0.14365 0.15095 Alpha virt. eigenvalues -- 0.15321 0.15564 0.16036 0.16223 0.17206 Alpha virt. eigenvalues -- 0.17645 0.17997 0.18169 0.18794 0.18977 Alpha virt. eigenvalues -- 0.19426 0.20436 0.20672 0.21336 0.21870 Alpha virt. eigenvalues -- 0.22290 0.22638 0.23318 0.24144 0.24858 Alpha virt. eigenvalues -- 0.25560 0.25971 0.26621 0.27376 0.27998 Alpha virt. eigenvalues -- 0.29458 0.30598 0.30701 0.31372 0.32788 Alpha virt. eigenvalues -- 0.33627 0.33966 0.34964 0.35944 0.37335 Alpha virt. eigenvalues -- 0.38238 0.38851 0.39545 0.40795 0.41068 Alpha virt. eigenvalues -- 0.44066 0.44361 0.45474 0.45923 0.48881 Alpha virt. eigenvalues -- 0.49448 0.50669 0.50992 0.51622 0.52516 Alpha virt. eigenvalues -- 0.52671 0.53283 0.53399 0.53967 0.54720 Alpha virt. eigenvalues -- 0.54946 0.55146 0.55503 0.55711 0.56928 Alpha virt. eigenvalues -- 0.57670 0.58063 0.58303 0.59065 0.59151 Alpha virt. eigenvalues -- 0.59586 0.59815 0.60031 0.60467 0.60931 Alpha virt. eigenvalues -- 0.61540 0.61867 0.62688 0.62852 0.63625 Alpha virt. eigenvalues -- 0.64352 0.65562 0.65826 0.66259 0.66439 Alpha virt. eigenvalues -- 0.66573 0.66843 0.67211 0.67323 0.68499 Alpha virt. eigenvalues -- 0.69399 0.70772 0.71863 0.72153 0.73374 Alpha virt. eigenvalues -- 0.73533 0.74594 0.75290 0.75526 0.76639 Alpha virt. eigenvalues -- 0.77643 0.78277 0.79036 0.79197 0.79791 Alpha virt. eigenvalues -- 0.79967 0.80638 0.80821 0.81476 0.81550 Alpha virt. eigenvalues -- 0.82706 0.82946 0.83453 0.83815 0.84521 Alpha virt. eigenvalues -- 0.84770 0.85045 0.85374 0.86510 0.87101 Alpha virt. eigenvalues -- 0.87771 0.87899 0.88610 0.88762 0.89426 Alpha virt. eigenvalues -- 0.89824 0.90588 0.91098 0.91450 0.92365 Alpha virt. eigenvalues -- 0.93291 0.94177 0.94966 0.95850 0.96222 Alpha virt. eigenvalues -- 0.96445 0.96826 0.98338 0.98785 0.99598 Alpha virt. eigenvalues -- 1.00218 1.00696 1.01305 1.02548 1.03591 Alpha virt. eigenvalues -- 1.04636 1.05734 1.06207 1.08064 1.10187 Alpha virt. eigenvalues -- 1.11143 1.12620 1.13545 1.14369 1.14836 Alpha virt. eigenvalues -- 1.15796 1.16555 1.17448 1.17973 1.18595 Alpha virt. eigenvalues -- 1.19415 1.19964 1.21886 1.22745 1.22925 Alpha virt. eigenvalues -- 1.23598 1.24035 1.26038 1.26828 1.28590 Alpha virt. eigenvalues -- 1.29017 1.29415 1.31061 1.31624 1.31972 Alpha virt. eigenvalues -- 1.33396 1.34058 1.34791 1.35704 1.36608 Alpha virt. eigenvalues -- 1.36985 1.37767 1.37897 1.38286 1.38391 Alpha virt. eigenvalues -- 1.38861 1.39760 1.40040 1.40806 1.42144 Alpha virt. eigenvalues -- 1.43585 1.43796 1.44253 1.45193 1.46132 Alpha virt. eigenvalues -- 1.47512 1.48175 1.49319 1.50144 1.50569 Alpha virt. eigenvalues -- 1.52198 1.52565 1.52633 1.53982 1.54977 Alpha virt. eigenvalues -- 1.57685 1.59102 1.60887 1.63217 1.63955 Alpha virt. eigenvalues -- 1.65335 1.66657 1.68682 1.69543 1.71251 Alpha virt. eigenvalues -- 1.72692 1.74257 1.75573 1.75832 1.76285 Alpha virt. eigenvalues -- 1.77107 1.77654 1.77912 1.78866 1.80570 Alpha virt. eigenvalues -- 1.80933 1.81218 1.81777 1.82199 1.82461 Alpha virt. eigenvalues -- 1.82737 1.83859 1.85586 1.86387 1.86979 Alpha virt. eigenvalues -- 1.87940 1.89122 1.90169 1.90839 1.91832 Alpha virt. eigenvalues -- 1.92309 1.92756 1.93336 1.93773 1.94058 Alpha virt. eigenvalues -- 1.94198 1.94912 1.96013 1.96637 1.97268 Alpha virt. eigenvalues -- 1.97461 1.98554 1.98845 1.99053 2.00971 Alpha virt. eigenvalues -- 2.01404 2.01724 2.03668 2.04621 2.06022 Alpha virt. eigenvalues -- 2.06051 2.06908 2.07083 2.07324 2.09144 Alpha virt. eigenvalues -- 2.09190 2.10678 2.11530 2.12332 2.13170 Alpha virt. eigenvalues -- 2.13397 2.13787 2.15261 2.16128 2.17208 Alpha virt. eigenvalues -- 2.18463 2.19311 2.20960 2.22307 2.23030 Alpha virt. eigenvalues -- 2.23801 2.25001 2.25443 2.26899 2.27028 Alpha virt. eigenvalues -- 2.27536 2.28259 2.28807 2.29355 2.30458 Alpha virt. eigenvalues -- 2.30888 2.31844 2.31921 2.33043 2.34235 Alpha virt. eigenvalues -- 2.35615 2.36055 2.37054 2.38021 2.38972 Alpha virt. eigenvalues -- 2.39667 2.40872 2.40938 2.41806 2.42206 Alpha virt. eigenvalues -- 2.43003 2.44782 2.46233 2.46610 2.47932 Alpha virt. eigenvalues -- 2.48816 2.49938 2.50143 2.50938 2.51180 Alpha virt. eigenvalues -- 2.51830 2.53693 2.54732 2.55279 2.56764 Alpha virt. eigenvalues -- 2.57988 2.58184 2.58853 2.59338 2.59759 Alpha virt. eigenvalues -- 2.60142 2.60222 2.61247 2.62142 2.62304 Alpha virt. eigenvalues -- 2.62629 2.65116 2.65680 2.66817 2.67274 Alpha virt. eigenvalues -- 2.68932 2.69308 2.69668 2.70068 2.71219 Alpha virt. eigenvalues -- 2.72957 2.74098 2.76157 2.77066 2.77382 Alpha virt. eigenvalues -- 2.78426 2.79636 2.80598 2.81570 2.83448 Alpha virt. eigenvalues -- 2.84410 2.84562 2.85445 2.88131 2.90026 Alpha virt. eigenvalues -- 2.91146 2.92605 2.92783 2.95230 2.95532 Alpha virt. eigenvalues -- 2.97854 2.99411 3.02746 3.05656 3.06582 Alpha virt. eigenvalues -- 3.07002 3.08387 3.10284 3.12008 3.14365 Alpha virt. eigenvalues -- 3.15368 3.19681 3.20304 3.20978 3.21361 Alpha virt. eigenvalues -- 3.25498 3.27323 3.28124 3.32375 3.33508 Alpha virt. eigenvalues -- 3.37439 3.38067 3.40700 3.42032 3.47298 Alpha virt. eigenvalues -- 3.48608 3.49398 3.49773 3.51694 3.53774 Alpha virt. eigenvalues -- 3.56085 3.57901 3.58925 3.80041 3.81374 Alpha virt. eigenvalues -- 3.85661 3.98814 4.04687 4.07823 4.09483 Alpha virt. eigenvalues -- 4.10535 4.12167 4.16161 4.16853 4.17617 Alpha virt. eigenvalues -- 4.19493 4.20831 4.24613 4.30654 4.34186 Alpha virt. eigenvalues -- 4.38212 4.39132 4.43491 4.44727 4.45247 Alpha virt. eigenvalues -- 4.45989 4.50432 4.54748 4.61415 4.66068 Alpha virt. eigenvalues -- 4.66359 4.78006 4.88987 4.93095 5.33599 Alpha virt. eigenvalues -- 5.73762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325914 -0.000069 -0.000000 0.000015 0.000020 -0.083891 2 F -0.000069 9.099571 -0.000001 0.000014 -0.000432 -0.000001 3 F -0.000000 -0.000001 9.085766 0.000000 -0.000000 -0.000000 4 O 0.000015 0.000014 0.000000 8.233920 -0.005565 0.003514 5 N 0.000020 -0.000432 -0.000000 -0.005565 6.768103 0.000006 6 N -0.083891 -0.000001 -0.000000 0.003514 0.000006 6.900355 7 N -0.000001 -0.000003 -0.000000 -0.019356 0.258775 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075723 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002105 0.001052 0.000000 0.224958 -0.036674 -0.003322 11 C -0.064971 -0.006717 -0.000000 -0.064973 0.003813 -0.063572 12 C 0.002615 -0.003757 -0.000000 -0.044655 0.226384 -0.003253 13 C -0.000207 -0.059541 0.000020 -0.056158 -0.009749 0.000020 14 C 0.003325 0.000092 -0.000000 -0.003145 -0.000084 -0.006268 15 C 0.297881 -0.000001 0.000000 -0.003300 0.000320 0.440743 16 C -0.000061 0.273345 0.003384 0.003083 -0.000196 -0.000001 17 C 0.000003 0.002977 0.003276 -0.007561 0.001078 0.000002 18 C -0.089127 0.000000 -0.000000 0.000323 -0.000004 0.433128 19 C -0.000001 -0.036963 -0.037313 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041242 0.000951 -0.000002 0.000000 21 C -0.000001 0.000038 0.000000 -0.000234 0.385782 -0.000000 22 C 0.319945 0.000000 0.000000 -0.000010 -0.000000 -0.113610 23 C -0.000000 0.002571 0.286680 -0.000016 0.000016 0.000000 24 C 0.003024 0.000000 -0.000000 0.000011 -0.000000 -0.066639 25 C 0.000000 -0.000000 0.000000 0.000299 -0.110112 -0.000000 26 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.004864 27 C 0.000156 -0.000000 0.000000 -0.000046 0.000000 -0.008730 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000797 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001011 0.014385 0.000000 0.003171 -0.000011 0.003704 33 H -0.001740 0.000144 0.000000 -0.000386 -0.037391 0.001774 34 H 0.001319 0.012455 0.000000 0.003448 -0.033403 0.000138 35 H 0.000225 -0.000002 -0.000000 0.007530 -0.000002 0.007240 36 H -0.000179 0.000010 0.000000 -0.000334 -0.000001 0.000256 37 H 0.001079 -0.000000 0.000000 0.000186 0.000001 -0.000304 38 H 0.000011 0.000002 0.000000 0.286981 -0.008804 0.000028 39 H 0.000000 -0.000019 -0.000022 0.020303 0.000057 -0.000000 40 H 0.000000 -0.000420 -0.001603 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000956 0.000004 -0.000001 0.000000 42 H -0.000000 0.000271 0.000000 0.000001 -0.040474 -0.000000 43 H -0.028779 0.000000 -0.000000 -0.000000 0.000000 0.003856 44 H 0.000000 -0.000000 0.000000 0.000006 0.004930 -0.000000 45 H -0.000024 0.000000 0.000000 0.000000 -0.000000 0.000017 46 H 0.000125 -0.000000 -0.000000 0.000200 -0.000000 0.017674 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 -0.002105 -0.064971 0.002615 2 F -0.000003 0.000002 0.000000 0.001052 -0.006717 -0.003757 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019356 -0.000018 -0.000000 0.224958 -0.064973 -0.044655 5 N 0.258775 -0.075723 0.000000 -0.036674 0.003813 0.226384 6 N 0.000003 0.000000 -0.000000 -0.003322 -0.063572 -0.003253 7 N 6.841406 -0.065208 0.000000 -0.000253 -0.000012 -0.057367 8 N -0.065208 6.763709 0.000000 -0.000184 0.000001 0.005373 9 N 0.000000 0.000000 6.735285 -0.000000 0.000000 0.000000 10 C -0.000253 -0.000184 -0.000000 4.954952 0.347824 0.338117 11 C -0.000012 0.000001 0.000000 0.347824 5.163767 -0.055381 12 C -0.057367 0.005373 0.000000 0.338117 -0.055381 5.066992 13 C -0.001208 -0.000387 0.000000 0.282737 -0.067725 -0.070804 14 C -0.000001 -0.000000 -0.000000 -0.046698 0.354749 0.005375 15 C -0.000022 -0.000000 0.000000 -0.040670 0.321235 -0.008168 16 C -0.000029 -0.000049 0.000000 -0.050708 -0.000291 -0.004423 17 C 0.000800 -0.000095 -0.000000 -0.041368 -0.002902 0.003265 18 C 0.000000 -0.000000 -0.000000 0.000256 0.004643 -0.000077 19 C 0.000001 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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 0.458175 -0.000000 0.002385 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492762 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002385 -0.000000 0.527674 -0.000129 -0.004160 0.000014 46 H -0.000009 -0.000000 -0.000129 0.517008 0.000014 -0.004171 47 H -0.000001 -0.000000 -0.004160 0.000014 0.512006 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004171 -0.000128 0.513710 Mulliken charges: 1 1 S 0.316223 2 F -0.298987 3 F -0.297989 4 O -0.583109 5 N -0.290611 6 N -0.468397 7 N -0.328019 8 N -0.518342 9 N -0.534691 10 C 0.213338 11 C -0.153170 12 C -0.112689 13 C -0.017049 14 C -0.383768 15 C 0.032106 16 C 0.342995 17 C -0.152651 18 C 0.255108 19 C -0.242623 20 C -0.193867 21 C 0.279107 22 C -0.395125 23 C 0.361178 24 C 0.047281 25 C 0.209116 26 C -0.157525 27 C -0.147797 28 C -0.117735 29 C -0.111081 30 C 0.028843 31 C 0.278857 32 H 0.166524 33 H 0.199336 34 H 0.186331 35 H 0.161591 36 H 0.146190 37 H 0.147778 38 H 0.351493 39 H 0.163756 40 H 0.181777 41 H 0.168434 42 H 0.201992 43 H 0.206483 44 H 0.178128 45 H 0.162465 46 H 0.168412 47 H 0.175779 48 H 0.174610 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316223 2 F -0.298987 3 F -0.297989 4 O -0.231616 5 N -0.290611 6 N -0.468397 7 N -0.328019 8 N -0.518342 9 N -0.534691 10 C 0.213338 11 C 0.013353 12 C 0.272978 13 C -0.017049 14 C 0.071790 15 C 0.032106 16 C 0.342995 17 C 0.011105 18 C 0.255108 19 C -0.060847 20 C -0.025433 21 C 0.481099 22 C -0.188642 23 C 0.361178 24 C 0.047281 25 C 0.387244 26 C 0.004940 27 C 0.020614 28 C 0.058044 29 C 0.063528 30 C 0.028843 31 C 0.278857 APT charges: 1 1 S -0.203188 2 F -0.668370 3 F -0.710688 4 O -0.915155 5 N -0.326464 6 N -0.676667 7 N -0.443801 8 N -0.636823 9 N -0.638167 10 C 0.707862 11 C 0.048814 12 C 0.289747 13 C -0.272553 14 C -0.017422 15 C 0.498872 16 C 0.749590 17 C 0.045012 18 C 0.084108 19 C -0.288869 20 C -0.226230 21 C 0.402814 22 C -0.046339 23 C 0.855690 24 C 0.421697 25 C 0.328375 26 C -0.237968 27 C -0.266162 28 C 0.088075 29 C 0.117652 30 C -0.201400 31 C 0.553423 32 H 0.012731 33 H -0.008439 34 H 0.065753 35 H 0.038627 36 H -0.000862 37 H -0.008834 38 H 0.521374 39 H 0.118004 40 H 0.113082 41 H 0.079449 42 H 0.122287 43 H 0.134613 44 H 0.083413 45 H 0.065909 46 H 0.113212 47 H 0.068414 48 H 0.065801 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.203188 2 F -0.668370 3 F -0.710688 4 O -0.393781 5 N -0.326464 6 N -0.676667 7 N -0.443801 8 N -0.636823 9 N -0.638167 10 C 0.707862 11 C 0.061545 12 C 0.347061 13 C -0.272553 14 C 0.011508 15 C 0.498872 16 C 0.749590 17 C 0.163017 18 C 0.084108 19 C -0.175787 20 C -0.146781 21 C 0.525101 22 C 0.088274 23 C 0.855690 24 C 0.421697 25 C 0.411788 26 C -0.172059 27 C -0.152949 28 C 0.156489 29 C 0.183454 30 C -0.201400 31 C 0.553423 Electronic spatial extent (au): = 17422.1499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4400 Y= -3.3089 Z= 5.5865 Tot= 8.4706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6736 YY= -190.3310 ZZ= -164.7244 XY= -4.0595 XZ= 26.1950 YZ= -6.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4306 YY= 11.9120 ZZ= 37.5186 XY= -4.0595 XZ= 26.1950 YZ= -6.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -633.0441 YYY= 10.7634 ZZZ= -34.3263 XYY= 11.1808 XXY= -135.1199 XXZ= 231.4010 XZZ= -26.5724 YZZ= 14.8216 YYZ= -37.0443 XYZ= 27.3215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25723.5585 YYYY= -2956.6216 ZZZZ= -1933.4977 XXXY= -598.1809 XXXZ= 1722.6802 YYYX= 389.0484 YYYZ= 11.0733 ZZZX= 55.8381 ZZZY= 122.9758 XXYY= -3889.1916 XXZZ= -3374.2691 YYZZ= -812.3867 XXYZ= 81.5392 YYXZ= 63.7408 ZZXY= -39.5834 N-N= 3.094386887116D+03 E-N=-1.038843265815D+04 KE= 1.781205323874D+03 Exact polarizability: 498.094 48.140 233.298 -40.694 -60.350 374.895 Approx polarizability: 539.435 53.161 265.305 -52.088 -77.346 469.883 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 --- -5.6122 -1.2371 -0.0009 -0.0003 0.0011 4.1989 Low frequencies --- 9.5778 14.9658 23.0108 Diagonal vibrational polarizability: 72.8085821 272.7891731 75.7591289 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 -- 8.4880 14.7515 22.9149 Red. masses -- 6.1321 4.9693 7.4850 Frc consts -- 0.0003 0.0006 0.0023 IR Inten -- 0.4877 0.2319 0.3735 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.11 -0.01 -0.01 -0.09 -0.05 -0.02 0.02 -0.09 2 9 0.01 0.07 0.04 0.04 0.01 0.01 0.10 0.01 0.02 3 9 -0.03 0.05 0.08 -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 0.08 0.00 -0.07 0.05 -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 -0.06 7 7 0.08 -0.04 -0.10 0.04 -0.02 -0.05 -0.12 0.03 -0.07 8 7 0.12 0.04 -0.11 0.08 0.02 -0.01 -0.10 -0.03 0.01 9 7 -0.07 0.19 0.05 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 -0.01 -0.02 -0.06 0.05 0.08 -0.14 15 6 -0.01 -0.05 0.01 -0.01 -0.04 -0.05 0.01 0.05 -0.09 16 6 -0.00 0.04 0.03 0.01 0.01 0.02 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 -0.06 0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.04 19 6 -0.01 0.06 0.06 -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 0.10 0.05 -0.08 0.08 0.01 -0.01 -0.02 -0.01 -0.00 22 6 -0.01 -0.10 -0.00 -0.02 -0.06 -0.03 -0.02 0.01 -0.05 23 6 -0.02 0.03 0.06 -0.04 0.04 0.07 -0.05 -0.05 0.13 24 6 -0.02 -0.02 0.01 -0.01 0.01 0.00 0.04 0.01 -0.00 25 6 0.11 -0.01 -0.12 0.06 -0.00 -0.03 -0.15 -0.00 -0.03 26 6 0.01 -0.17 -0.02 -0.07 0.22 0.07 0.03 -0.10 0.02 27 6 -0.07 0.18 0.06 0.04 -0.18 -0.04 0.07 0.09 0.02 28 6 -0.00 -0.11 -0.02 -0.06 0.24 0.09 0.06 -0.13 0.06 29 6 -0.08 0.23 0.07 0.05 -0.16 -0.02 0.10 0.07 0.06 30 6 -0.05 0.09 0.03 -0.01 0.05 0.04 0.09 -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 0.06 -0.03 -0.07 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 -0.10 0.02 -0.01 -0.02 -0.05 0.05 0.11 -0.12 36 1 -0.04 -0.06 0.03 -0.02 -0.00 -0.06 0.06 0.09 -0.16 37 1 -0.06 -0.07 0.05 -0.03 -0.03 -0.06 0.05 0.08 -0.16 38 1 0.03 -0.08 -0.07 -0.01 -0.03 -0.06 -0.11 0.05 -0.11 39 1 -0.02 -0.08 -0.01 -0.06 -0.01 -0.01 -0.14 0.00 -0.02 40 1 -0.01 0.10 0.08 0.01 0.04 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 0.10 0.08 -0.06 0.09 0.02 -0.00 0.04 -0.02 0.02 43 1 -0.00 -0.11 -0.01 -0.02 -0.09 -0.03 -0.04 -0.00 -0.04 44 1 0.12 -0.03 -0.14 0.06 -0.01 -0.03 -0.22 -0.01 -0.04 45 1 0.05 -0.33 -0.06 -0.12 0.38 0.11 0.00 -0.17 -0.00 46 1 -0.09 0.29 0.09 0.08 -0.33 -0.09 0.08 0.18 0.01 47 1 0.02 -0.23 -0.05 -0.11 0.40 0.14 0.05 -0.22 0.07 48 1 -0.12 0.38 0.11 0.09 -0.31 -0.06 0.13 0.13 0.08 4 5 6 A A A Frequencies -- 34.1401 38.0335 48.7308 Red. masses -- 9.0961 7.9723 7.2578 Frc consts -- 0.0062 0.0068 0.0102 IR Inten -- 0.3249 1.8187 0.3552 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 0.01 -0.00 0.06 -0.13 -0.05 0.02 -0.11 -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 0.02 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 -- 56.1633 64.0133 72.0605 Red. masses -- 9.5740 6.1386 6.9853 Frc consts -- 0.0178 0.0148 0.0214 IR Inten -- 1.1354 0.3803 0.6402 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 0.08 -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 -0.06 -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 0.04 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 0.02 -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 -0.04 -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 -0.01 -0.03 0.02 -0.07 46 1 0.09 -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 -- 94.6222 124.1624 138.2179 Red. masses -- 5.7965 4.1417 8.0293 Frc consts -- 0.0306 0.0376 0.0904 IR Inten -- 3.1228 3.9540 7.2899 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 0.07 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 0.02 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 0.07 -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 0.00 0.00 23 6 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.01 0.03 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 -0.04 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 -0.03 -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 -- 144.6252 160.8033 186.0824 Red. masses -- 7.9641 6.4623 6.9579 Frc consts -- 0.0981 0.0985 0.1420 IR Inten -- 6.8719 3.7358 1.8582 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 0.01 -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 -0.08 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 0.02 -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 -0.03 -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 -0.11 -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 -- 201.3893 212.7680 226.5300 Red. masses -- 5.8908 4.0054 1.5344 Frc consts -- 0.1408 0.1068 0.0464 IR Inten -- 2.9031 4.4128 0.1110 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 -0.01 -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 -0.06 0.21 -0.03 0.01 0.01 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 -- 239.9551 240.5324 278.1682 Red. masses -- 5.4602 3.0607 6.7576 Frc consts -- 0.1852 0.1043 0.3081 IR Inten -- 0.5205 0.6041 0.7636 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 -0.10 -0.07 0.07 0.00 -0.00 3 9 0.09 -0.14 -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 -0.03 -0.01 0.02 0.01 14 6 0.06 -0.07 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 0.03 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 0.34 0.11 -0.05 0.18 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 0.02 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 0.00 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 0.31 -0.29 0.17 -0.41 0.36 -0.23 -0.21 0.26 -0.07 36 1 0.11 0.10 -0.13 -0.11 -0.24 0.22 -0.18 0.23 -0.04 37 1 -0.23 -0.13 0.24 0.40 0.18 -0.26 -0.15 0.09 -0.27 38 1 -0.03 -0.00 -0.03 0.02 -0.03 -0.01 0.04 -0.11 -0.05 39 1 0.07 -0.08 0.04 -0.03 -0.05 -0.06 0.03 -0.01 0.01 40 1 -0.09 0.38 0.10 -0.04 0.21 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 -- 285.2713 287.5468 302.0717 Red. masses -- 7.3452 4.5251 8.4330 Frc consts -- 0.3522 0.2204 0.4534 IR Inten -- 0.6719 0.3554 5.9294 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 0.13 -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 -0.03 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 0.04 -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 0.03 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 -- 321.3545 343.6892 361.0439 Red. masses -- 8.1648 7.2028 4.5483 Frc consts -- 0.4968 0.5013 0.3493 IR Inten -- 2.5341 10.8314 3.9571 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 0.09 -0.05 -0.18 0.13 0.15 0.30 -0.28 34 1 -0.09 -0.10 -0.12 -0.24 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 0.14 -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 -- 389.8573 402.9726 407.4983 Red. masses -- 6.4854 4.9171 3.0041 Frc consts -- 0.5808 0.4704 0.2939 IR Inten -- 0.6627 6.6201 0.4749 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 -0.17 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 -0.08 -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 0.10 47 1 -0.04 -0.05 0.02 -0.06 0.11 0.05 -0.08 0.42 0.10 48 1 0.06 0.02 -0.02 0.05 -0.07 -0.03 0.09 -0.44 -0.10 31 32 33 A A A Frequencies -- 415.7278 447.2724 469.6477 Red. masses -- 2.6168 5.9114 5.1779 Frc consts -- 0.2665 0.6968 0.6729 IR Inten -- 2.3804 0.3017 0.6704 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 0.03 -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 -0.04 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 -0.00 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 -0.06 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 -- 482.9818 519.4823 529.7951 Red. masses -- 3.1169 6.6848 5.4760 Frc consts -- 0.4284 1.0629 0.9056 IR Inten -- 9.3204 5.0533 26.3225 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 0.02 -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 -0.14 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 -- 541.5617 572.7008 573.3318 Red. masses -- 8.7495 7.1302 4.3941 Frc consts -- 1.5119 1.3779 0.8510 IR Inten -- 12.4386 1.6749 19.1928 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 -0.01 -0.01 -0.01 0.02 4 8 0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.00 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 0.01 0.01 -0.01 -0.02 -0.03 15 6 0.02 0.03 -0.03 -0.01 -0.04 -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 0.04 -0.15 -0.02 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.00 0.06 -0.03 0.11 -0.01 0.08 0.03 27 6 -0.17 -0.07 0.15 0.09 -0.02 0.09 -0.01 0.10 0.04 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 0.00 -0.06 -0.03 30 6 0.08 0.03 -0.05 -0.09 0.05 -0.15 0.04 -0.24 -0.07 31 6 0.29 0.08 -0.05 0.24 -0.12 0.49 -0.05 0.33 0.12 32 1 0.04 -0.00 0.01 -0.04 -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 -0.01 -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 -0.01 -0.04 -0.02 0.03 38 1 -0.01 -0.00 -0.00 0.04 0.02 0.03 -0.01 -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 -0.02 -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 -0.04 0.12 -0.07 0.47 0.13 46 1 -0.12 -0.04 0.08 -0.02 -0.12 0.24 -0.10 0.46 0.14 47 1 -0.37 -0.11 0.13 -0.01 0.06 -0.37 -0.06 0.29 0.04 48 1 -0.34 -0.10 0.13 -0.24 -0.01 -0.26 -0.08 0.26 0.04 40 41 42 A A A Frequencies -- 588.6616 596.9105 619.2653 Red. masses -- 4.5962 1.7955 5.6471 Frc consts -- 0.9384 0.3769 1.2759 IR Inten -- 1.0151 85.8877 4.1466 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 -0.03 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 -0.10 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 0.22 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 -- 626.3168 631.8752 645.6005 Red. masses -- 2.0104 5.3607 3.1842 Frc consts -- 0.4646 1.2611 0.7819 IR Inten -- 80.1708 11.3439 20.6386 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 0.00 -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 -- 659.6697 673.7418 693.4121 Red. masses -- 7.4319 3.7858 4.0160 Frc consts -- 1.9055 1.0125 1.1377 IR Inten -- 0.2402 19.1425 11.7845 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 0.00 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 -- 699.8065 718.4085 725.8157 Red. masses -- 4.1013 5.3296 4.4188 Frc consts -- 1.1834 1.6206 1.3716 IR Inten -- 32.5874 12.0898 9.5357 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 -0.01 -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 -- 739.5631 756.9464 778.7404 Red. masses -- 2.0566 7.2400 3.1885 Frc consts -- 0.6627 2.4441 1.1392 IR Inten -- 25.1856 2.9830 49.0545 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 0.05 -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 0.17 -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 0.08 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 -0.10 -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 -0.05 0.08 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 -0.10 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 -0.11 0.56 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 0.21 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 -- 782.5829 785.1971 787.2685 Red. masses -- 2.4598 4.4495 4.1728 Frc consts -- 0.8876 1.6163 1.5238 IR Inten -- 21.4905 1.9581 16.0101 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 -0.01 -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 0.02 -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 -0.12 -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 -0.05 -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 -0.02 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 -0.16 0.74 0.17 0.01 -0.01 -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 -- 837.2554 844.7486 851.1335 Red. masses -- 1.4175 1.4355 1.3674 Frc consts -- 0.5854 0.6035 0.5836 IR Inten -- 0.4709 79.9712 12.5745 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 0.01 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 -- 873.6479 879.6762 884.9770 Red. masses -- 1.6084 1.4247 5.3381 Frc consts -- 0.7233 0.6496 2.4632 IR Inten -- 35.0568 18.6615 41.8148 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 -0.01 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 -0.07 -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 -0.06 0.17 64 65 66 A A A Frequencies -- 912.6071 928.8773 932.9938 Red. masses -- 1.4068 2.8301 4.2229 Frc consts -- 0.6903 1.4387 2.1658 IR Inten -- 6.0437 19.1454 2.4968 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 0.28 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 -- 977.5116 982.2232 982.6223 Red. masses -- 1.6909 1.3242 3.8580 Frc consts -- 0.9519 0.7527 2.1948 IR Inten -- 4.2242 0.0187 23.4961 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 -0.11 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 -- 993.0912 996.6089 1002.8257 Red. masses -- 2.5175 2.3509 1.3297 Frc consts -- 1.4629 1.3757 0.7879 IR Inten -- 33.1334 39.8204 0.2879 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 0.03 -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 0.02 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 -0.14 73 74 75 A A A Frequencies -- 1020.8932 1036.6095 1043.0664 Red. masses -- 2.4796 2.9105 2.2245 Frc consts -- 1.5226 1.8427 1.4260 IR Inten -- 42.8913 8.6970 73.8269 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 -- 1060.3701 1076.5206 1088.7955 Red. masses -- 3.7311 2.9543 2.3021 Frc consts -- 2.4717 2.0172 1.6080 IR Inten -- 39.9029 75.7116 45.7225 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 -0.08 -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 -- 1122.5986 1134.3630 1145.5603 Red. masses -- 1.7505 1.9023 1.6646 Frc consts -- 1.2998 1.4422 1.2870 IR Inten -- 30.1747 22.0525 50.4385 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 -- 1149.1177 1173.9346 1186.7118 Red. masses -- 2.0334 1.7800 1.7169 Frc consts -- 1.5820 1.4453 1.4245 IR Inten -- 11.6428 82.0412 36.8694 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 0.00 -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 -0.06 -0.02 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 -- 1189.8710 1207.0063 1214.5934 Red. masses -- 1.9414 1.1969 2.5761 Frc consts -- 1.6195 1.0274 2.2391 IR Inten -- 23.8799 13.2419 26.1036 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 -0.04 -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 0.08 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 -0.02 -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 0.09 0.02 0.01 88 89 90 A A A Frequencies -- 1242.9604 1247.0551 1251.2125 Red. masses -- 3.3877 1.7916 1.8016 Frc consts -- 3.0837 1.6416 1.6618 IR Inten -- 62.6141 37.8693 9.2579 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 0.03 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 -0.02 -0.01 -0.01 0.01 0.00 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 -0.14 0.46 0.18 -0.38 44 1 -0.14 0.08 0.09 0.40 -0.24 -0.25 -0.24 0.15 0.15 45 1 -0.28 -0.08 0.10 -0.26 -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 0.10 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 -- 1267.7147 1277.7548 1327.0808 Red. masses -- 1.6108 1.8791 1.5291 Frc consts -- 1.5252 1.8075 1.5867 IR Inten -- 3.0527 30.9616 6.7531 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 -- 1330.2633 1339.9413 1344.7768 Red. masses -- 5.1349 2.7093 2.0667 Frc consts -- 5.3538 2.8661 2.2021 IR Inten -- 85.1763 39.2364 46.2081 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 0.02 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 -0.03 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 -- 1355.7711 1365.9102 1383.0551 Red. masses -- 3.9999 1.5052 3.2800 Frc consts -- 4.3318 1.6546 3.6966 IR Inten -- 4.1058 6.1351 29.0330 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 -0.05 -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 -0.12 -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 -- 1385.2351 1390.9800 1402.1042 Red. masses -- 4.0705 5.7627 1.2606 Frc consts -- 4.6019 6.5693 1.4601 IR Inten -- 25.6049 2.9390 3.2783 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 -- 1409.0083 1424.6108 1451.8876 Red. masses -- 1.7822 3.4134 1.3953 Frc consts -- 2.0846 4.0816 1.7329 IR Inten -- 20.9139 57.3748 195.3904 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 -0.03 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 0.73 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 -- 1463.8058 1479.0719 1489.1246 Red. masses -- 3.4410 2.7962 1.3219 Frc consts -- 4.3441 3.6041 1.7271 IR Inten -- 20.8156 41.1994 3.6374 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 0.08 36 1 -0.00 0.01 -0.00 0.02 -0.07 -0.02 0.03 -0.30 0.07 37 1 0.01 0.01 0.01 -0.07 -0.03 -0.01 -0.32 -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 -0.06 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 -- 1489.9656 1497.6079 1526.8284 Red. masses -- 1.0884 1.0760 3.7854 Frc consts -- 1.4236 1.4218 5.1993 IR Inten -- 15.3639 10.1604 19.0773 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 0.15 -0.11 -0.07 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 0.01 -0.00 0.00 0.00 -0.07 0.07 0.03 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 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 0.02 -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 0.20 19 6 0.02 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 -0.00 21 6 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.09 0.03 0.08 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.05 -0.17 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 -0.05 -0.01 0.01 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.06 -0.03 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 0.01 0.04 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.04 -0.13 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.08 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 -0.00 0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 32 1 0.03 0.04 0.08 0.10 -0.04 0.07 -0.05 0.03 -0.01 33 1 -0.01 -0.14 0.22 -0.01 -0.01 0.03 -0.07 0.19 -0.04 34 1 0.27 -0.08 0.07 0.05 -0.05 -0.00 0.09 -0.19 -0.02 35 1 -0.09 -0.28 -0.19 0.55 -0.31 0.29 -0.00 -0.00 -0.00 36 1 -0.01 0.56 -0.21 -0.21 -0.08 0.45 -0.01 0.04 0.01 37 1 0.52 0.23 0.11 0.26 0.01 -0.40 0.03 0.02 0.03 38 1 0.03 0.00 -0.05 0.05 0.01 -0.08 -0.10 -0.02 0.18 39 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 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 0.02 -0.12 0.09 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.23 -0.06 0.04 44 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.17 0.08 0.14 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.26 -0.06 0.02 46 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.23 -0.12 0.32 47 1 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.21 -0.11 0.27 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.32 -0.08 0.05 112 113 114 A A A Frequencies -- 1527.1036 1550.6028 1583.5924 Red. masses -- 4.0389 3.7609 4.4507 Frc consts -- 5.5494 5.3277 6.5760 IR Inten -- 14.9560 171.0983 58.8571 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 0.21 -0.16 -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 0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 8 7 -0.02 0.06 -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 -0.07 0.06 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 -0.06 -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 0.06 0.05 -0.15 -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 0.11 -0.00 0.00 0.00 0.01 -0.02 0.00 22 6 -0.05 -0.04 0.12 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 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.20 0.07 -0.10 25 6 0.11 -0.09 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 26 6 -0.05 -0.00 -0.03 0.00 -0.00 0.00 -0.10 -0.01 -0.05 27 6 -0.05 -0.03 0.09 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 0.09 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 -0.01 0.04 0.00 -0.01 0.02 0.00 -0.09 -0.00 -0.05 33 1 -0.10 0.29 -0.05 -0.01 0.05 0.02 0.00 -0.01 -0.00 34 1 0.12 -0.27 -0.03 -0.00 -0.03 -0.01 0.00 0.00 0.00 35 1 -0.07 0.06 -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 -0.00 0.06 -0.01 -0.00 0.00 0.03 0.01 -0.00 38 1 -0.14 -0.02 0.24 -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 -0.17 0.13 -0.00 -0.00 0.00 -0.02 0.02 0.00 43 1 0.17 0.04 -0.03 -0.00 0.00 -0.00 -0.27 -0.07 0.08 44 1 -0.25 0.12 0.20 -0.01 0.00 0.01 -0.02 0.01 0.02 45 1 0.19 0.04 -0.02 -0.00 -0.00 0.00 0.42 0.09 -0.02 46 1 0.17 0.09 -0.23 -0.00 -0.00 0.00 0.22 0.09 -0.20 47 1 0.16 0.08 -0.20 -0.00 -0.00 0.00 0.24 0.11 -0.28 48 1 0.24 0.06 -0.04 -0.01 -0.00 0.00 0.39 0.07 0.02 115 116 117 A A A Frequencies -- 1586.2263 1588.2954 1633.3387 Red. masses -- 4.4525 8.6396 7.4735 Frc consts -- 6.6007 12.8413 11.7470 IR Inten -- 105.7591 24.3559 0.0271 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 0.52 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 0.02 -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 0.04 -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 -- 1669.5395 1685.2687 1696.8369 Red. masses -- 8.8281 6.1952 7.8326 Frc consts -- 14.4980 10.3668 13.2872 IR Inten -- 89.2183 176.0613 173.4381 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 -0.36 -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 -0.33 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 -- 2366.7048 3085.0917 3118.3187 Red. masses -- 12.6789 1.0358 1.0802 Frc consts -- 41.8429 5.8085 6.1884 IR Inten -- 248.7415 26.4617 7.2367 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 0.61 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.38 -0.08 -0.05 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.08 -0.18 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 -- 3119.1553 3168.9796 3192.1807 Red. masses -- 1.0676 1.1032 1.1029 Frc consts -- 6.1197 6.5277 6.6213 IR Inten -- 19.7656 28.0155 12.3192 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 0.02 -0.03 -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 -0.26 -0.18 0.30 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.77 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 0.02 -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 -- 3200.9007 3232.4357 3238.1735 Red. masses -- 1.1037 1.0888 1.0903 Frc consts -- 6.6624 6.7027 6.7359 IR Inten -- 0.4473 6.7686 2.4823 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 0.81 0.00 0.02 -0.08 46 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.34 -0.01 -0.23 47 1 0.00 0.00 0.00 -0.43 -0.02 -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 -- 3245.9672 3247.9320 3254.7796 Red. masses -- 1.0886 1.0964 1.0951 Frc consts -- 6.7578 6.8144 6.8351 IR Inten -- 0.0385 5.4011 1.2337 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 -- 3257.1790 3263.8654 3294.6823 Red. masses -- 1.0958 1.0943 1.0974 Frc consts -- 6.8496 6.8686 7.0183 IR Inten -- 4.4509 1.6367 2.7203 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 -- 3301.8665 3302.3920 3607.3871 Red. masses -- 1.1017 1.0955 1.0675 Frc consts -- 7.0768 7.0390 8.1851 IR Inten -- 2.5771 6.7209 546.9609 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 -- 6538.12092******************** X 0.99969 0.02237 -0.01060 Y -0.01710 0.93379 0.35741 Z 0.01790 -0.35712 0.93389 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): 0.27603 0.06232 0.05964 Zero-point vibrational energy 949021.9 (Joules/Mol) 226.82168 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.21 21.22 32.97 49.12 54.72 (Kelvin) 70.11 80.81 92.10 103.68 136.14 178.64 198.86 208.08 231.36 267.73 289.75 306.13 325.93 345.24 346.07 400.22 410.44 413.72 434.61 462.36 494.49 519.46 560.92 579.79 586.30 598.14 643.53 675.72 694.90 747.42 762.26 779.19 823.99 824.90 846.95 858.82 890.98 901.13 909.13 928.88 949.12 969.36 997.67 1006.87 1033.63 1044.29 1064.07 1089.08 1120.43 1125.96 1129.72 1132.70 1204.62 1215.40 1224.59 1256.98 1265.66 1273.28 1313.04 1336.45 1342.37 1406.42 1413.20 1413.77 1428.84 1433.90 1442.84 1468.84 1491.45 1500.74 1525.64 1548.87 1566.53 1615.17 1632.10 1648.21 1653.32 1689.03 1707.41 1711.96 1736.61 1747.53 1788.34 1794.23 1800.22 1823.96 1838.40 1909.37 1913.95 1927.88 1934.83 1950.65 1965.24 1989.91 1993.04 2001.31 2017.32 2027.25 2049.70 2088.94 2106.09 2128.05 2142.52 2143.73 2154.72 2196.77 2197.16 2230.97 2278.44 2282.23 2285.20 2350.01 2402.10 2424.73 2441.37 3405.16 4438.76 4486.57 4487.77 4559.45 4592.84 4605.38 4650.75 4659.01 4670.22 4673.05 4682.90 4686.35 4695.97 4740.31 4750.65 4751.41 5190.23 Zero-point correction= 0.361463 (Hartree/Particle) Thermal correction to Energy= 0.387825 Thermal correction to Enthalpy= 0.388769 Thermal correction to Gibbs Free Energy= 0.300387 Sum of electronic and zero-point Energies= -1793.389480 Sum of electronic and thermal Energies= -1793.363118 Sum of electronic and thermal Enthalpies= -1793.362174 Sum of electronic and thermal Free Energies= -1793.450556 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.364 100.855 186.016 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.992 Vibrational 241.587 94.893 104.910 Vibration 1 0.593 1.987 8.337 Vibration 2 0.593 1.986 7.239 Vibration 3 0.593 1.985 6.364 Vibration 4 0.594 1.983 5.573 Vibration 5 0.594 1.982 5.359 Vibration 6 0.595 1.978 4.868 Vibration 7 0.596 1.975 4.588 Vibration 8 0.597 1.971 4.329 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 2.828 Vibration 13 0.616 1.908 2.742 Vibration 14 0.622 1.890 2.540 Vibration 15 0.632 1.859 2.267 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 1.553 1.118 Vibration 28 0.758 1.492 1.001 Vibration 29 0.768 1.464 0.952 Vibration 30 0.772 1.454 0.935 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 0.678573-138 -138.168404 -318.144507 Total V=0 0.123895D+29 28.093054 64.686647 Vib (Bot) 0.697182-154 -154.156654 -354.958813 Vib (Bot) 1 0.244120D+02 1.387603 3.195075 Vib (Bot) 2 0.140447D+02 1.147513 2.642247 Vib (Bot) 3 0.903862D+01 0.956102 2.201506 Vib (Bot) 4 0.606297D+01 0.782685 1.802199 Vib (Bot) 5 0.544083D+01 0.735665 1.693932 Vib (Bot) 6 0.424265D+01 0.627637 1.445188 Vib (Bot) 7 0.367841D+01 0.565660 1.302480 Vib (Bot) 8 0.322437D+01 0.508446 1.170739 Vib (Bot) 9 0.286127D+01 0.456558 1.051264 Vib (Bot) 10 0.217111D+01 0.336682 0.775239 Vib (Bot) 11 0.164427D+01 0.215974 0.497299 Vib (Bot) 12 0.147182D+01 0.167856 0.386503 Vib (Bot) 13 0.140417D+01 0.147419 0.339444 Vib (Bot) 14 0.125691D+01 0.099304 0.228657 Vib (Bot) 15 0.107706D+01 0.032241 0.074238 Vib (Bot) 16 0.989571D+00 -0.004553 -0.010484 Vib (Bot) 17 0.932445D+00 -0.030377 -0.069945 Vib (Bot) 18 0.870769D+00 -0.060097 -0.138379 Vib (Bot) 19 0.817172D+00 -0.087687 -0.201906 Vib (Bot) 20 0.814996D+00 -0.088845 -0.204572 Vib (Bot) 21 0.691836D+00 -0.159997 -0.368406 Vib (Bot) 22 0.672072D+00 -0.172584 -0.397389 Vib (Bot) 23 0.665937D+00 -0.176567 -0.406560 Vib (Bot) 24 0.628838D+00 -0.201461 -0.463882 Vib (Bot) 25 0.584494D+00 -0.233220 -0.537008 Vib (Bot) 26 0.539005D+00 -0.268407 -0.618030 Vib (Bot) 27 0.507315D+00 -0.294723 -0.678624 Vib (Bot) 28 0.460551D+00 -0.336722 -0.775332 Vib (Bot) 29 0.441339D+00 -0.355228 -0.817943 Vib (Bot) 30 0.434977D+00 -0.361533 -0.832462 Vib (Bot) 31 0.423741D+00 -0.372900 -0.858634 Vib (Bot) 32 0.384254D+00 -0.415382 -0.956452 Vib (Bot) 33 0.359257D+00 -0.444595 -1.023719 Vib (Bot) 34 0.345392D+00 -0.461688 -1.063075 Vib (Bot) 35 0.310868D+00 -0.507425 -1.168388 Vib (Bot) 36 0.301927D+00 -0.520099 -1.197572 Vib (Bot) 37 0.292119D+00 -0.534440 -1.230593 Vib (Bot) 38 0.268018D+00 -0.571836 -1.316700 Vib (Bot) 39 0.267556D+00 -0.572586 -1.318427 Vib (Bot) 40 0.256613D+00 -0.590722 -1.360188 Vib (Bot) 41 0.250948D+00 -0.600416 -1.382508 Vib (Bot) 42 0.236335D+00 -0.626473 -1.442507 Vib (V=0) 0.127293D+13 12.104804 27.872341 Vib (V=0) 1 0.249171D+02 1.396498 3.215555 Vib (V=0) 2 0.145536D+02 1.162971 2.677840 Vib (V=0) 3 0.955244D+01 0.980114 2.256796 Vib (V=0) 4 0.658355D+01 0.818460 1.884574 Vib (V=0) 5 0.596376D+01 0.775520 1.785701 Vib (V=0) 6 0.477201D+01 0.678701 1.562768 Vib (V=0) 7 0.421224D+01 0.624513 1.437994 Vib (V=0) 8 0.376291D+01 0.575524 1.325193 Vib (V=0) 9 0.340462D+01 0.532069 1.225135 Vib (V=0) 10 0.272794D+01 0.435835 1.003547 Vib (V=0) 11 0.221861D+01 0.346082 0.796883 Vib (V=0) 12 0.205444D+01 0.312692 0.720001 Vib (V=0) 13 0.199053D+01 0.298969 0.688402 Vib (V=0) 14 0.185271D+01 0.267807 0.616649 Vib (V=0) 15 0.168746D+01 0.227234 0.523225 Vib (V=0) 16 0.160872D+01 0.206479 0.475436 Vib (V=0) 17 0.155804D+01 0.192579 0.443430 Vib (V=0) 18 0.150411D+01 0.177280 0.408202 Vib (V=0) 19 0.145800D+01 0.163758 0.377068 Vib (V=0) 20 0.145615D+01 0.163205 0.375794 Vib (V=0) 21 0.135360D+01 0.131491 0.302770 Vib (V=0) 22 0.133766D+01 0.126347 0.290925 Vib (V=0) 23 0.133275D+01 0.124749 0.287244 Vib (V=0) 24 0.130339D+01 0.115075 0.264969 Vib (V=0) 25 0.126918D+01 0.103522 0.238369 Vib (V=0) 26 0.123521D+01 0.091739 0.211237 Vib (V=0) 27 0.121230D+01 0.083609 0.192518 Vib (V=0) 28 0.117978D+01 0.071803 0.165332 Vib (V=0) 29 0.116692D+01 0.067040 0.154366 Vib (V=0) 30 0.116273D+01 0.065477 0.150767 Vib (V=0) 31 0.115541D+01 0.062734 0.144451 Vib (V=0) 32 0.113060D+01 0.053307 0.122745 Vib (V=0) 33 0.111568D+01 0.047541 0.109467 Vib (V=0) 34 0.110770D+01 0.044421 0.102283 Vib (V=0) 35 0.108876D+01 0.036932 0.085040 Vib (V=0) 36 0.108409D+01 0.035065 0.080740 Vib (V=0) 37 0.107908D+01 0.033054 0.076109 Vib (V=0) 38 0.106730D+01 0.028288 0.065136 Vib (V=0) 39 0.106709D+01 0.028199 0.064931 Vib (V=0) 40 0.106201D+01 0.026127 0.060159 Vib (V=0) 41 0.105944D+01 0.025077 0.057742 Vib (V=0) 42 0.105304D+01 0.022445 0.051682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270961D+08 7.432907 17.114901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000002888 -0.000001930 2 9 0.000000316 -0.000002233 -0.000000686 3 9 -0.000000107 0.000001166 -0.000000188 4 8 -0.000000187 0.000001332 0.000000554 5 7 -0.000000023 -0.000001009 0.000002680 6 7 0.000000134 -0.000000176 -0.000001292 7 7 -0.000000211 0.000000264 0.000003475 8 7 -0.000000157 -0.000001113 0.000004842 9 7 -0.000000335 0.000002451 -0.000000007 10 6 0.000000001 0.000000046 0.000000097 11 6 0.000000129 -0.000000377 -0.000001586 12 6 0.000000074 -0.000001288 0.000001202 13 6 -0.000000015 0.000000325 0.000000010 14 6 0.000000034 0.000000997 -0.000002657 15 6 0.000000186 -0.000000976 -0.000001506 16 6 0.000000048 -0.000000820 -0.000000391 17 6 -0.000000241 0.000001770 0.000000294 18 6 0.000000188 -0.000001057 -0.000001298 19 6 0.000000106 -0.000000555 -0.000000476 20 6 -0.000000292 0.000002062 0.000000273 21 6 -0.000000006 -0.000001808 0.000003542 22 6 0.000000415 -0.000002548 -0.000001732 23 6 -0.000000079 0.000000895 -0.000000112 24 6 0.000000115 -0.000000323 -0.000001014 25 6 -0.000000302 0.000000133 0.000004780 26 6 0.000000190 -0.000001130 -0.000001188 27 6 -0.000000143 0.000001227 -0.000000698 28 6 0.000000063 -0.000000447 -0.000000824 29 6 -0.000000245 0.000001962 -0.000000480 30 6 -0.000000134 0.000001115 -0.000000486 31 6 -0.000000048 0.000001921 -0.000000325 32 1 0.000000264 -0.000001289 -0.000001972 33 1 0.000000094 -0.000001405 0.000001334 34 1 0.000000233 -0.000002379 0.000000811 35 1 -0.000000099 0.000001924 -0.000002247 36 1 -0.000000014 0.000001435 -0.000002687 37 1 0.000000139 0.000000678 -0.000003796 38 1 -0.000000269 0.000001411 0.000001686 39 1 -0.000000342 0.000002672 0.000000604 40 1 0.000000228 -0.000001475 -0.000000768 41 1 -0.000000406 0.000003200 0.000000503 42 1 0.000000156 -0.000002901 0.000003155 43 1 0.000000503 -0.000003467 -0.000001859 44 1 -0.000000447 0.000001026 0.000005622 45 1 0.000000366 -0.000002331 -0.000001487 46 1 -0.000000190 0.000001874 -0.000000622 47 1 0.000000194 -0.000001065 -0.000000995 48 1 -0.000000360 0.000003170 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000133 RMS 0.000000015 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 --- 0.00049 0.00191 0.00239 0.00288 0.00459 Eigenvalues --- 0.00589 0.00954 0.01066 0.01468 0.01469 Eigenvalues --- 0.01549 0.01657 0.01753 0.01757 0.01794 Eigenvalues --- 0.01864 0.01962 0.02218 0.02233 0.02321 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 0.03852 0.04164 0.04368 Eigenvalues --- 0.04484 0.04558 0.04780 0.04872 0.05190 Eigenvalues --- 0.05342 0.05884 0.05975 0.06705 0.07393 Eigenvalues --- 0.07697 0.08138 0.08155 0.08263 0.09654 Eigenvalues --- 0.09919 0.10599 0.11171 0.11220 0.11623 Eigenvalues --- 0.11700 0.11899 0.12011 0.12190 0.12378 Eigenvalues --- 0.12711 0.13624 0.14699 0.15034 0.15385 Eigenvalues --- 0.16343 0.17413 0.17557 0.17712 0.18126 Eigenvalues --- 0.18415 0.18616 0.19028 0.19125 0.19358 Eigenvalues --- 0.19717 0.20367 0.20714 0.20907 0.21308 Eigenvalues --- 0.22824 0.23385 0.23583 0.23786 0.25517 Eigenvalues --- 0.26644 0.27059 0.27536 0.27953 0.29813 Eigenvalues --- 0.30050 0.30683 0.31373 0.31824 0.32849 Eigenvalues --- 0.34310 0.34901 0.35037 0.35118 0.35304 Eigenvalues --- 0.35360 0.35713 0.36228 0.36889 0.36957 Eigenvalues --- 0.37183 0.37301 0.37484 0.37528 0.37697 Eigenvalues --- 0.37858 0.37960 0.38211 0.38347 0.38711 Eigenvalues --- 0.39643 0.40871 0.41821 0.43407 0.43538 Eigenvalues --- 0.44281 0.44595 0.45561 0.46174 0.47555 Eigenvalues --- 0.47916 0.48284 0.48468 0.48501 0.50150 Eigenvalues --- 0.50531 0.51752 0.53004 0.54330 0.55065 Eigenvalues --- 0.58495 0.62661 1.26393 Angle between quadratic step and forces= 85.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 0.00000 0.00000 0.00000 3.30136 R2 3.23237 -0.00000 0.00000 -0.00000 -0.00000 3.23237 R3 2.55177 0.00000 0.00000 0.00000 0.00000 2.55177 R4 2.53089 -0.00000 0.00000 -0.00000 -0.00000 2.53089 R5 2.65397 0.00000 0.00000 -0.00000 -0.00000 2.65397 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73658 -0.00000 0.00000 -0.00000 -0.00000 2.73658 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45364 0.00000 0.00000 0.00000 0.00000 2.45364 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50122 -0.00000 0.00000 -0.00000 -0.00000 2.50122 R14 2.55599 -0.00000 0.00000 -0.00000 -0.00000 2.55599 R15 2.19712 -0.00000 0.00000 -0.00000 -0.00000 2.19712 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84343 0.00000 0.00000 0.00000 0.00000 2.84343 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R41 2.65008 0.00000 0.00000 0.00000 0.00000 2.65008 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86928 -0.00000 0.00000 0.00000 0.00000 1.86928 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95563 -0.00000 0.00000 -0.00000 -0.00000 1.95563 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90866 -0.00000 0.00000 0.00000 0.00000 1.90866 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A16 1.96969 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90043 -0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89319 0.00000 0.00000 -0.00000 -0.00000 1.89319 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89626 -0.00000 0.00000 0.00000 0.00000 1.89626 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19143 -0.00000 0.00000 -0.00000 -0.00000 2.19143 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15793 -0.00000 0.00000 0.00000 0.00000 2.15793 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05656 0.00000 0.00000 -0.00000 -0.00000 2.05656 A44 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07752 -0.00000 0.00000 0.00000 0.00000 2.07752 A47 2.20519 0.00000 0.00000 -0.00000 -0.00000 2.20519 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12404 -0.00000 0.00000 0.00000 0.00000 2.12404 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21245 -0.00000 0.00000 -0.00000 -0.00000 2.21245 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08556 -0.00000 0.00000 0.00000 0.00000 2.08556 A65 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A74 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A78 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A79 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A80 2.09300 0.00000 0.00000 -0.00000 -0.00000 2.09300 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14163 0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14075 0.00000 0.00000 0.00000 0.00000 3.14076 D5 -2.81059 0.00000 0.00000 0.00000 0.00000 -2.81059 D6 -0.73055 0.00000 0.00000 0.00000 0.00000 -0.73055 D7 1.39071 0.00000 0.00000 0.00000 0.00000 1.39071 D8 3.10537 0.00000 0.00000 0.00000 0.00000 3.10537 D9 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D10 -0.98475 -0.00000 0.00000 -0.00000 -0.00000 -0.98475 D11 1.10157 -0.00000 0.00000 -0.00000 -0.00000 1.10157 D12 -3.12223 -0.00000 0.00000 -0.00000 -0.00000 -3.12223 D13 2.11195 -0.00000 0.00000 -0.00000 -0.00000 2.11195 D14 -2.08491 -0.00000 0.00000 -0.00000 -0.00000 -2.08491 D15 -0.02552 0.00000 0.00000 -0.00000 -0.00000 -0.02552 D16 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D17 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D18 -3.10571 -0.00000 0.00000 -0.00000 -0.00000 -3.10571 D19 0.04327 -0.00000 0.00000 -0.00000 -0.00000 0.04327 D20 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D23 -3.13758 -0.00000 0.00000 -0.00000 -0.00000 -3.13758 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00780 -0.00000 0.00000 -0.00000 -0.00000 0.00780 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92405 -0.00000 0.00000 -0.00000 -0.00000 -0.92405 D31 1.24446 0.00000 0.00000 -0.00000 -0.00000 1.24446 D32 -2.99049 -0.00000 0.00000 -0.00000 -0.00000 -2.99049 D33 -2.99458 -0.00000 0.00000 -0.00000 -0.00000 -2.99458 D34 -0.82606 0.00000 0.00000 -0.00000 -0.00000 -0.82606 D35 1.22217 -0.00000 0.00000 -0.00000 -0.00000 1.22217 D36 1.17256 -0.00000 0.00000 -0.00000 -0.00000 1.17256 D37 -2.94211 0.00000 0.00000 -0.00000 -0.00000 -2.94211 D38 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D39 1.16667 -0.00000 0.00000 -0.00000 -0.00000 1.16667 D40 -0.91784 -0.00000 0.00000 -0.00000 -0.00000 -0.91784 D41 -3.01887 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D42 -3.06530 -0.00000 0.00000 -0.00000 -0.00000 -3.06530 D43 1.13338 -0.00000 0.00000 -0.00000 -0.00000 1.13338 D44 -0.96765 0.00000 0.00000 -0.00000 -0.00000 -0.96765 D45 -0.95887 -0.00000 0.00000 -0.00000 -0.00000 -0.95887 D46 -3.04337 -0.00000 0.00000 -0.00000 -0.00000 -3.04337 D47 1.13878 -0.00000 0.00000 -0.00000 -0.00000 1.13878 D48 -3.09565 -0.00000 0.00000 -0.00000 -0.00000 -3.09565 D49 0.04991 -0.00000 0.00000 -0.00000 -0.00000 0.04991 D50 1.12690 -0.00000 0.00000 -0.00000 -0.00000 1.12690 D51 -2.01072 -0.00000 0.00000 -0.00000 -0.00000 -2.01072 D52 -0.98610 -0.00000 0.00000 -0.00000 -0.00000 -0.98610 D53 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 D54 1.12691 0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06440 0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06922 0.00000 0.00000 0.00000 0.00000 -1.06922 D58 3.11139 0.00000 0.00000 0.00000 0.00000 3.11139 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91779 -0.00000 0.00000 -0.00000 -0.00000 1.91779 D64 -1.25110 -0.00000 0.00000 -0.00000 -0.00000 -1.25111 D65 -2.18522 -0.00000 0.00000 -0.00000 -0.00000 -2.18522 D66 0.92907 -0.00000 0.00000 -0.00000 -0.00000 0.92907 D67 -0.12011 -0.00000 0.00000 -0.00000 -0.00000 -0.12011 D68 2.99418 -0.00000 0.00000 -0.00000 -0.00000 2.99417 D69 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13599 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D74 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D86 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D87 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D88 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D89 -3.11933 -0.00000 0.00000 -0.00001 -0.00001 -3.11934 D90 0.02251 -0.00000 0.00000 -0.00001 -0.00001 0.02250 D91 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02107 D92 -3.12027 -0.00000 0.00000 -0.00001 -0.00001 -3.12029 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 0.00194 -0.00000 0.00000 -0.00000 -0.00000 0.00194 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D104 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D105 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D106 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D107 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D108 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D109 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D112 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D115 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D121 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D124 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.501792D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.747 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7105 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3503 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3393 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3496 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3765 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3526 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5047 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.373 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4697 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4024 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4283 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5959 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1018 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1923 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4906 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2767 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0493 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7611 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6435 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3509 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.141 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6796 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9881 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3581 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2754 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2527 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8546 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3001 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0308 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8864 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3016 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4008 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4719 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5744 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6475 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4884 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1929 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0029 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6928 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3039 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.313 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6167 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.01 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8351 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6561 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3558 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5937 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8304 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5596 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3145 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0449 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6405 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.267 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8321 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8992 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6185 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0333 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3482 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3772 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9244 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6984 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4035 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5547 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0417 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3992 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8354 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7639 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1407 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6774 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1816 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5425 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4502 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0073 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7601 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.494 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7458 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7034 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6372 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6587 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8687 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.438 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6932 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9166 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8124 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2709 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8071 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2546 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9383 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7581 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3219 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.92 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9037 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0122 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0841 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9969 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0019 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4034 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0147 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.952 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0351 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8574 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.682 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9246 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0058 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4222 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1155 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8905 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.0059 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.4563 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4623 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3021 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8786 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9441 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.4793 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4627 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9968 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2903 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7701 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.295 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9833 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4471 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.997 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4698 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8149 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9444 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.3025 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3423 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5769 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.33 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0252 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1825 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5706 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2154 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8451 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5884 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9684 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.6287 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9378 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4422 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.939 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3725 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2475 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3679 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8595 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5669 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2057 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4995 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7279 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5671 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9019 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5772 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2618 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2693 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.594 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.603 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9281 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7472 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.8812 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6832 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.2041 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.2315 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.8821 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.5536 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1027 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9498 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6792 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2683 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9923 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4841 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2205 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3032 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8287 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1723 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1199 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.879 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0316 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.958 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4825 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4439 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0179 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8243 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9165 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1102 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.7248 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.289 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.207 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.7792 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9932 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0889 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0057 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9122 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9518 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.131 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1206 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7966 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9749 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1109 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0114 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.9028 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9901 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0462 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0035 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9404 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0197 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9749 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8961 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0592 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.01 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9911 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9332 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0479 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.013 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9805 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9684 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0251 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0017 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9952 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9829 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0237 -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 0.333261D+01 0.847065D+01 0.282550D+02 x -0.214027D+01 -0.544003D+01 -0.181460D+02 y -0.130181D+01 -0.330887D+01 -0.110372D+02 z 0.219791D+01 0.558653D+01 0.186347D+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 0.368762D+03 0.546450D+02 0.608007D+02 aniso 0.274807D+03 0.407221D+02 0.453095D+02 xx 0.498094D+03 0.738099D+02 0.821246D+02 yx 0.481402D+02 0.713364D+01 0.793724D+01 yy 0.233298D+03 0.345713D+02 0.384657D+02 zx -0.406939D+02 -0.603021D+01 -0.670951D+01 zy -0.603497D+02 -0.894290D+01 -0.995032D+01 zz 0.374895D+03 0.555537D+02 0.618118D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.66023424 -1.24313377 3.53677617 9 -2.63963764 0.34352126 7.31831885 9 -11.37893115 -0.94217313 7.50081658 8 -2.82954399 -0.16587912 -0.72705300 7 -2.71222400 4.64525724 2.01822475 7 2.76929635 -2.02565452 -0.84679089 7 -3.83077777 4.95621567 -0.25248870 7 -5.13583077 7.96555743 2.46088266 7 10.00076957 -2.15015256 -13.27343162 6 -2.31301119 -0.01036328 1.87152167 6 -0.50026958 -2.23613229 2.54226527 6 -1.01168471 2.54274664 2.43829786 6 -4.75196195 -0.25906664 3.41632804 6 -1.57023770 -4.76619926 1.64301769 6 2.12592562 -1.86925468 1.51582619 6 -4.81196414 -0.07171979 6.04548219 6 -7.06295641 -0.70226469 2.22267274 6 5.31801407 -1.63694975 -1.19262938 6 -6.99927798 -0.29030415 7.46470741 6 -9.31236535 -0.93794648 3.56278541 6 -3.51518448 6.44584562 3.60983338 6 6.64769418 -1.18219980 0.98834319 6 -9.23641631 -0.72368791 6.17142280 6 6.36034520 -1.73994757 -3.76478996 6 -5.27075406 6.96666833 0.11203500 6 8.94825431 -1.40937987 -4.23605239 6 4.73771850 -2.17900831 -5.81350178 6 9.89257366 -1.51232082 -6.67359469 6 5.66035036 -2.28669009 -8.26100313 6 8.24923435 -1.95306664 -8.70545681 6 9.21472829 -2.06169208 -11.22364195 1 -0.35583544 -2.26561612 4.60500297 1 0.61090620 2.75133035 1.17720745 1 -0.36810475 2.64420481 4.39223658 1 -1.68935388 -4.80204460 -0.41492417 1 -3.45613009 -5.07768946 2.42564180 1 -0.34623336 -6.31094518 2.26101413 1 -3.45641233 1.48738979 -1.25565191 1 -7.06707678 -0.87783434 0.18144110 1 -6.95041433 -0.12700076 9.50500550 1 -11.09471344 -1.28330127 2.61351686 1 -2.87225040 6.58144691 5.54447517 1 8.64394456 -0.82778108 1.23215364 1 -6.44413469 7.72913856 -1.37740513 1 10.25050490 -1.06970882 -2.68947613 1 2.73733537 -2.43289405 -5.45186245 1 11.89703944 -1.25487046 -7.01634976 1 4.38860039 -2.62713963 -9.83245252 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.333261D+01 0.847065D+01 0.282550D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.333261D+01 0.847065D+01 0.282550D+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 0.368762D+03 0.546450D+02 0.608007D+02 aniso 0.274807D+03 0.407221D+02 0.453095D+02 xx 0.402732D+03 0.596787D+02 0.664015D+02 yx -0.233821D+00 -0.346486D-01 -0.385518D-01 yy 0.209732D+03 0.310791D+02 0.345802D+02 zx -0.595027D+02 -0.881740D+01 -0.981068D+01 zy 0.242880D+02 0.359912D+01 0.400456D+01 zz 0.493823D+03 0.731770D+02 0.814204D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\25-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7506564911,-1.70 1240885,2.5611444\F,-3.5642754072,-1.1365493979,1.7280340106\F,-6.9986 982995,-1.0929696343,-1.4440796691\O,-0.8648335437,0.2969331519,-1.249 6484965\N,-2.136030004,2.0319169517,0.7428432695\N,1.5510578589,-1.019 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